SIRIUS 6.5.4, git hash: b99f66590149e1526b8c747427842887c8e1fbf6
Warning! Compiled in 'debug' mode with assert statements enabled!
MPI rank placement
------------------
rank:   0, comm_band_rank:   0, comm_k_rank:   0, hostname: sirius.local, mpi processor name: sirius.local
checksum(Radial_integrals_rho_pseudo):    56.486613460485
checksum(q_pw):     1.569056419642
checksum(q_mtrx):    -0.807248478911
checksum(q_pw):    21.606216877407
checksum(q_mtrx):    -1.753413441646

SIRIUS version : 6.5.4
git hash       : b99f66590149e1526b8c747427842887c8e1fbf6
git branch     : heads/develop
build time     : 2020-05-20 15:51:07
start time     : Wed, 20 May 2020 16:17:27

number of MPI ranks           : 1
MPI grid                      : 1 1 1
maximum number of OMP threads : 1
number of MPI ranks per node  : 1
page size (Kb)                : 4
number of pages               : 4194304
available memory (GB)         : 16

FFT context for density and potential
=====================================
  comm size                             : 1
  plane wave cutoff                     : 20.000000
  grid size                             : 72 72 72   total : 373248
  grid limits                           : -35 36   -35 36   -35 36
  number of G-vectors within the cutoff : 73063
  local number of G-vectors             : 73063
  number of G-shells                    : 892

FFT context for coarse grid
=====================================
  comm size                             : 1
  plane wave cutoff                     : 10.000000
  grid size                             : 36 36 36   total : 46656
  grid limits                           : -17 18   -17 18   -17 18
  number of G-vectors within the cutoff : 9139
  local number of G-vectors             : 9139
  number of G-shells                    : 224

number of local G-vector blocks: 1

Unit cell
--------------------------------------------------------------------------------
lattice vectors
  a1 :      10.2625356647       0.0000000000       0.0000000000 
  a2 :       0.0000000000      10.2625356647       0.0000000000 
  a3 :       0.0000000000       0.0000000000      10.2625356647 
reciprocal lattice vectors
  b1 :       0.6122449181       0.0000000000       0.0000000000 
  b2 :       0.0000000000       0.6122449181       0.0000000000 
  b3 :       0.0000000000       0.0000000000       0.6122449181 

unit cell volume :      1080.84654392 [a.u.^3]
1/sqrt(omega)    :         0.03041711
MT volume        : 0.000000 ( 0.00%)
IT volume        : 1080.846544 (100.00%)

number of atom types : 2
type id : 0   symbol : Si   mt_radius : 205.944975, num_atoms: 7
type id : 1   symbol : Ge   mt_radius : 203.145959, num_atoms: 1
total number of atoms : 8
number of symmetry classes : 3
number of PAW atoms : 0

atom id              position                    vector_field        type id    class id
----------------------------------------------------------------------------------------
     0      0.000000 0.500000 0.500000   0.000000 0.000000 0.000000        0           0
     1      0.500000 0.000000 0.500000   0.000000 0.000000 0.000000        0           0
     2      0.500000 0.500000 0.000000   0.000000 0.000000 0.000000        0           0
     3      0.750000 0.750000 0.250000   0.000000 0.000000 0.000000        0           1
     4      0.750000 0.250000 0.750000   0.000000 0.000000 0.000000        0           1
     5      0.250000 0.750000 0.750000   0.000000 0.000000 0.000000        0           1
     6      0.250000 0.250000 0.250000   0.000000 0.000000 0.000000        0           1
     7      0.000000 0.000000 0.000000   0.000000 0.000000 0.000000        1           2

class id : 0   atom id : 0 1 2 
class id : 1   atom id : 3 4 5 6 
class id : 2   atom id : 7 

atom id              position (Cartesian, a.u.)
----------------------------------------------------------------------------------------
     0          0.000000000000     5.131267832338     5.131267832338
     1          5.131267832338     0.000000000000     5.131267832338
     2          5.131267832338     5.131267832338     0.000000000000
     3          7.696901748507     7.696901748507     2.565633916169
     4          7.696901748507     2.565633916169     7.696901748507
     5          2.565633916169     7.696901748507     7.696901748507
     6          2.565633916169     2.565633916169     2.565633916169
     7          0.000000000000     0.000000000000     0.000000000000

class id : 0   atom id : 0 1 2 
class id : 1   atom id : 3 4 5 6 
class id : 2   atom id : 7 

minimum bond length:       4.443808296426

number of pseudo wave-functions: 37

space group number   : 215
international symbol : P-43m
Hall symbol          : P -4 2 3
number of operations : 24
transformation matrix : 
    1.000000     0.000000     0.000000 
    0.000000     1.000000     0.000000 
    0.000000     0.000000     1.000000 
origin shift : 
    0.000000     0.000000     0.000000
symmetry operations  : 
isym : 0
R :   1   0   0 
      0   1   0 
      0   0   1 
T :   0.0000   0.0000   0.0000 
S :   1.0000   0.0000   0.0000 
      0.0000   1.0000   0.0000 
      0.0000   0.0000   1.0000 

isym : 1
R :   0   1   0 
     -1   0   0 
      0   0  -1 
T :   0.0000   0.0000   0.0000 
S :   1.0000   0.0000   0.0000 
      0.0000   1.0000   0.0000 
      0.0000   0.0000   1.0000 

isym : 2
R :  -1   0   0 
      0  -1   0 
      0   0   1 
T :   0.0000   0.0000   0.0000 
S :   1.0000   0.0000   0.0000 
      0.0000   1.0000   0.0000 
      0.0000   0.0000   1.0000 

isym : 3
R :   0  -1   0 
      1   0   0 
      0   0  -1 
T :   0.0000   0.0000   0.0000 
S :   1.0000   0.0000   0.0000 
      0.0000   1.0000   0.0000 
      0.0000   0.0000   1.0000 

isym : 4
R :   1   0   0 
      0  -1   0 
      0   0  -1 
T :   0.0000   0.0000   0.0000 
S :   1.0000   0.0000   0.0000 
      0.0000   1.0000   0.0000 
      0.0000   0.0000   1.0000 

isym : 5
R :   0   1   0 
      1   0   0 
      0   0   1 
T :   0.0000   0.0000   0.0000 
S :   1.0000   0.0000   0.0000 
      0.0000   1.0000   0.0000 
      0.0000   0.0000   1.0000 

isym : 6
R :  -1   0   0 
      0   1   0 
      0   0  -1 
T :   0.0000   0.0000   0.0000 
S :   1.0000   0.0000   0.0000 
      0.0000   1.0000   0.0000 
      0.0000   0.0000   1.0000 

isym : 7
R :   0  -1   0 
     -1   0   0 
      0   0   1 
T :   0.0000   0.0000   0.0000 
S :   1.0000   0.0000   0.0000 
      0.0000   1.0000   0.0000 
      0.0000   0.0000   1.0000 

isym : 8
R :   0   0   1 
      1   0   0 
      0   1   0 
T :   0.0000   0.0000   0.0000 
S :   1.0000   0.0000   0.0000 
      0.0000   1.0000   0.0000 
      0.0000   0.0000   1.0000 

isym : 9
R :   0   0  -1 
      0   1   0 
     -1   0   0 
T :   0.0000   0.0000   0.0000 
S :   1.0000   0.0000   0.0000 
      0.0000   1.0000   0.0000 
      0.0000   0.0000   1.0000 

isym : 10
R :   0   0   1 
     -1   0   0 
      0  -1   0 
T :   0.0000   0.0000   0.0000 
S :   1.0000   0.0000   0.0000 
      0.0000   1.0000   0.0000 
      0.0000   0.0000   1.0000 

isym : 11
R :   0   0  -1 
      0  -1   0 
      1   0   0 
T :   0.0000   0.0000   0.0000 
S :   1.0000   0.0000   0.0000 
      0.0000   1.0000   0.0000 
      0.0000   0.0000   1.0000 

isym : 12
R :   0   0  -1 
      1   0   0 
      0  -1   0 
T :   0.0000   0.0000   0.0000 
S :   1.0000   0.0000   0.0000 
      0.0000   1.0000   0.0000 
      0.0000   0.0000   1.0000 

isym : 13
R :   0   0   1 
      0   1   0 
      1   0   0 
T :   0.0000   0.0000   0.0000 
S :   1.0000   0.0000   0.0000 
      0.0000   1.0000   0.0000 
      0.0000   0.0000   1.0000 

isym : 14
R :   0   0  -1 
     -1   0   0 
      0   1   0 
T :   0.0000   0.0000   0.0000 
S :   1.0000   0.0000   0.0000 
      0.0000   1.0000   0.0000 
      0.0000   0.0000   1.0000 

isym : 15
R :   0   0   1 
      0  -1   0 
     -1   0   0 
T :   0.0000   0.0000   0.0000 
S :   1.0000   0.0000   0.0000 
      0.0000   1.0000   0.0000 
      0.0000   0.0000   1.0000 

isym : 16
R :   0   1   0 
      0   0   1 
      1   0   0 
T :   0.0000   0.0000   0.0000 
S :   1.0000   0.0000   0.0000 
      0.0000   1.0000   0.0000 
      0.0000   0.0000   1.0000 

isym : 17
R :  -1   0   0 
      0   0  -1 
      0   1   0 
T :   0.0000   0.0000   0.0000 
S :   1.0000   0.0000   0.0000 
      0.0000   1.0000   0.0000 
      0.0000   0.0000   1.0000 

isym : 18
R :   0  -1   0 
      0   0   1 
     -1   0   0 
T :   0.0000   0.0000   0.0000 
S :   1.0000   0.0000   0.0000 
      0.0000   1.0000   0.0000 
      0.0000   0.0000   1.0000 

isym : 19
R :   1   0   0 
      0   0  -1 
      0  -1   0 
T :   0.0000   0.0000   0.0000 
S :   1.0000   0.0000   0.0000 
      0.0000   1.0000   0.0000 
      0.0000   0.0000   1.0000 

isym : 20
R :   0  -1   0 
      0   0  -1 
      1   0   0 
T :   0.0000   0.0000   0.0000 
S :   1.0000   0.0000   0.0000 
      0.0000   1.0000   0.0000 
      0.0000   0.0000   1.0000 

isym : 21
R :   1   0   0 
      0   0   1 
      0   1   0 
T :   0.0000   0.0000   0.0000 
S :   1.0000   0.0000   0.0000 
      0.0000   1.0000   0.0000 
      0.0000   0.0000   1.0000 

isym : 22
R :   0   1   0 
      0   0  -1 
     -1   0   0 
T :   0.0000   0.0000   0.0000 
S :   1.0000   0.0000   0.0000 
      0.0000   1.0000   0.0000 
      0.0000   0.0000   1.0000 

isym : 23
R :  -1   0   0 
      0   0   1 
      0  -1   0 
T :   0.0000   0.0000   0.0000 
S :   1.0000   0.0000   0.0000 
      0.0000   1.0000   0.0000 
      0.0000   0.0000   1.0000 


label          : Si
--------------------------------------------------------------------------------
symbol         : Si
name           : 
zn             : 4
mass           : 0.000000
mt_radius      : 205.944975
num_mt_points  : 899
grid_origin    : 0.000000
grid_name      : external

number of core electrons    : 0.000000
number of valence electrons : 4.000000

total number of radial functions : 6
lmax of radial functions         : 2
max. number of radial functions  : 2
total number of basis functions  : 18
number of aw basis functions     : 0
number of lo basis functions     : 18
lmax of beta-projectors          : 2
number of ps wavefunctions       : 2
charge augmentation              : true
Hubbard correction               : false
spin-orbit coupling              : false

label          : Ge
--------------------------------------------------------------------------------
symbol         : Ge
name           : 
zn             : 14
mass           : 0.000000
mt_radius      : 203.145959
num_mt_points  : 873
grid_origin    : 0.000000
grid_name      : external

number of core electrons    : 0.000000
number of valence electrons : 14.000000

total number of radial functions : 6
lmax of radial functions         : 2
max. number of radial functions  : 2
total number of basis functions  : 18
number of aw basis functions     : 0
number of lo basis functions     : 18
lmax of beta-projectors          : 2
number of ps wavefunctions       : 3
charge augmentation              : true
Hubbard correction               : false
spin-orbit coupling              : false

Basic information
--------------------------------------------------------------------------------
total nuclear charge               : 42
number of core electrons           : 0.000000
number of valence electrons        : 42.000000
total number of electrons          : 42.000000
extra charge                       : 0.000000
total number of aw basis functions : 0
total number of lo basis functions : 144
number of first-variational states : -1
number of bands                    : 31
number of spins                    : 1
number of magnetic dimensions      : 0
lmax_apw                           : -1
lmax_rho                           : 4
lmax_pot                           : 4
lmax_rf                            : 2
smearing width                     : 0.001000
cyclic block size                  : 16
|G+k| cutoff                       : 5.000000
valence relativity                 : zora
core relativity                    : Dirac
standard eigen-value solver        : LAPACK
generalized eigen-value solver     : LAPACK
processing unit                    : CPU

iterative solver                   : davidson
number of steps                    : 20
subspace size                      : 4

spglib version: 1.14.1
HDF5 version: 1.10.6
Libxc version: 4.3.4

XC functionals
==============
1) XC_LDA_X: Slater exchange
P. A. M. Dirac, Math. Proc. Cambridge Philos. Soc. 26, 376 (1930) (10.1017/S0305004100016108)
F. Bloch, Z. Phys. 57, 545 (1929) (10.1007/BF01340281)

2) XC_LDA_C_PZ: Perdew & Zunger
J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981) (10.1103/PhysRevB.23.5048)


memory consumption
==================
approximate number of G+k vectors        : 2281
approximate number of G vectors          : 73008
approximate number of coarse G vectors   : 9126
approximate size of wave-functions for each k-point: 1 Mb, 1 Mb/rank
approximate memory consumption of Davidson solver: 18 Mb/rank
approximate memory consumption of charge density augmentation: 579 Mb/rank
approximate memory consumption of FFT transforms: 6 Mb/rank
checksum(beta_pw_coeffs_t):   109.974962706309    -0.000000000000

total number of k-points : 1
--------------------------------------------------------------------------------
  ik                vk                    weight  num_gkvec
--------------------------------------------------------------------------------
   0     0.0000   0.0000   0.0000       1.000000       2301
checksum(local_potential_pw):    -8.252838016522     0.000000000000
checksum(local_potential_rg): 22996.154957349856
checksum(rho_pw_init):     4.254288541288    -0.000000000000
checksum(rho_rg_init): 14503.831360825907
checksum(component[0]_rg): 14503.831360825907
checksum(component[0]_pw):     4.254288548365    -0.000000000000
checksum(vha_rg):     0.000000001146
checksum(vha_pw):     7.877030519193    -0.000000000000
checksum(rho_rg): 14503.831360825907
checksum(exc): -136165.555877391394
checksum(Gvec_block_0_veff_a):   -14.435212080486
checksum(D_mtrx_val(atom_t0_i0_c0)):    -0.004454678884
checksum(D_mtrx_val(atom_t0_i1_c0)):    -0.004454681340
checksum(D_mtrx_val(atom_t0_i2_c0)):    -0.004454678792
checksum(D_mtrx_val(atom_t0_i3_c0)):    -0.004455909401
checksum(D_mtrx_val(atom_t0_i4_c0)):    -0.004456192227
checksum(D_mtrx_val(atom_t0_i5_c0)):    -0.004456154320
checksum(D_mtrx_val(atom_t0_i6_c0)):    -0.004456220817
checksum(Gvec_block_0_veff_a):    -2.013576297839
checksum(D_mtrx_val(atom_t1_i0_c0)):    -0.113493702120
checksum(veff_pw):    -2.019462421680    -0.000000000000
checksum(veff_rg): -14146.175115005428
checksum(D_operator):    55.837854516445
checksum(Q_operator):    -7.404152794020
checksum(subspace_mtrx):     0.981116209047     0.000000000000
[diag_S_davidson] step: 0, current subspace size: 1, maximum subspace size: 4
checksum(subspace_mtrx_old):     0.981116209047     0.000000000000
checksum(subspace_mtrx):     1.613651429262     0.000000000000
[diag_S_davidson] step: 1, current subspace size: 2, maximum subspace size: 4
checksum(subspace_mtrx_old):     1.613651429262     0.000000000000
checksum(subspace_mtrx):     5.054102086754    -0.000000000000
[diag_S_davidson] step: 2, current subspace size: 3, maximum subspace size: 4
checksum(subspace_mtrx_old):     5.054102086754     0.000000000000
checksum(subspace_mtrx):    27.626472126447     0.000000000000
[diag_S_davidson] step: 3, current subspace size: 4, maximum subspace size: 4
[diag_S_davidson] subspace size limit reached
checksum(subspace_mtrx_old):     0.196122168183     0.000000000000
checksum(subspace_mtrx):     1.302137331092     0.000000000000
[diag_S_davidson] step: 4, current subspace size: 2, maximum subspace size: 4
checksum(subspace_mtrx_old):     1.302137331092     0.000000000000
checksum(subspace_mtrx):    14.695990822594     0.000000000000
[diag_S_davidson] step: 5, current subspace size: 3, maximum subspace size: 4
checksum(subspace_mtrx_old):    14.695990822594     0.000000000000
checksum(subspace_mtrx):     7.369183477496    -0.000000000000
[diag_S_davidson] step: 6, current subspace size: 4, maximum subspace size: 4
[diag_S_davidson] subspace size limit reached
checksum(subspace_mtrx_old):     0.182018789870     0.000000000000
checksum(subspace_mtrx):     1.539890761613    -0.000000000000
[diag_S_davidson] step: 7, current subspace size: 2, maximum subspace size: 4
checksum(subspace_mtrx_old):     1.539890761613     0.000000000000
checksum(subspace_mtrx):    20.591106459161    -0.000000000000
[diag_S_davidson] step: 8, current subspace size: 3, maximum subspace size: 4
checksum(subspace_mtrx_old):    20.591106459161     0.000000000000
checksum(subspace_mtrx):    17.073902543196    -0.000000000000
[diag_S_davidson] step: 9, current subspace size: 4, maximum subspace size: 4
[diag_S_davidson] subspace size limit reached
checksum(subspace_mtrx_old):     0.181852291966     0.000000000000
checksum(subspace_mtrx):     1.874929575035     0.000000000000
[diag_S_davidson] step: 10, current subspace size: 2, maximum subspace size: 4
checksum(subspace_mtrx_old):     1.874929575035     0.000000000000
checksum(subspace_mtrx):    22.018486385208    -0.000000000000
[diag_S_davidson] step: 11, current subspace size: 3, maximum subspace size: 4
checksum(subspace_mtrx_old):    22.018486385208     0.000000000000
checksum(subspace_mtrx):    18.080907954031    -0.000000000000
[diag_S_davidson] step: 12, current subspace size: 4, maximum subspace size: 4
[diag_S_davidson] subspace size limit reached
checksum(subspace_mtrx_old):     0.181740561873     0.000000000000
checksum(subspace_mtrx):     1.553548084196     0.000000000000
[diag_S_davidson] step: 13, current subspace size: 2, maximum subspace size: 4
checksum(subspace_mtrx_old):     1.553548084196     0.000000000000
checksum(subspace_mtrx):    20.681195540726     0.000000000000
[diag_S_davidson] step: 14, current subspace size: 3, maximum subspace size: 4
checksum(subspace_mtrx_old):    20.681195540726     0.000000000000
checksum(subspace_mtrx):    16.992801342780    -0.000000000000
[diag_S_davidson] step: 15, current subspace size: 4, maximum subspace size: 4
[diag_S_davidson] subspace size limit reached
checksum(subspace_mtrx_old):     0.181636391285     0.000000000000
checksum(subspace_mtrx):     1.569011909047    -0.000000000000
[diag_S_davidson] step: 16, current subspace size: 2, maximum subspace size: 4
checksum(subspace_mtrx_old):     1.569011909047     0.000000000000
checksum(subspace_mtrx):    19.497419945687     0.000000000000
[diag_S_davidson] step: 17, current subspace size: 3, maximum subspace size: 4
checksum(subspace_mtrx_old):    19.497419945687     0.000000000000
checksum(subspace_mtrx):    13.811225880119    -0.000000000000
[diag_S_davidson] step: 18, current subspace size: 4, maximum subspace size: 4
[diag_S_davidson] subspace size limit reached
checksum(subspace_mtrx_old):     0.181543558183     0.000000000000
checksum(subspace_mtrx):     1.320878992768     0.000000000000
[diag_S_davidson] step: 19, current subspace size: 2, maximum subspace size: 4
checksum(initial_phi0):     7.000037665352    -0.000000000000
checksum(phi_0):     7.000037665352    -0.000000000000
checksum(hphi_0):   -25.049914584541     0.000276171525
checksum(subspace_mtrx):    35.837475472590    -0.000000000000
[initialize_subspace] minimum eigen-value of the overlap matrix:     0.161084534046
checksum(subspace_mtrx):    -4.564354565673    -0.000000000000
checksum(subspace_mtrx):    35.837475472590    -0.000000000000
checksum(evec):    -5.180431296939     1.772450274975
checksum(eval):     0.976337144358
[initialize_subspace] eval[0]= -0.6510765187626832
[initialize_subspace] eval[1]= -0.6510764905384491
[initialize_subspace] eval[2]= -0.6510752258377909
[initialize_subspace] eval[3]= -0.6492909629216570
[initialize_subspace] eval[4]= -0.6492902330212736
[initialize_subspace] eval[5]= -0.2195386548250822
[initialize_subspace] eval[6]= -0.0852104015188049
[initialize_subspace] eval[7]= -0.0617472238606984
[initialize_subspace] eval[8]= -0.0617472096929066
[initialize_subspace] eval[9]= -0.0616692278385267
[initialize_subspace] eval[10]= -0.0616692094930237
[initialize_subspace] eval[11]= -0.0616691905453021
[initialize_subspace] eval[12]=  0.1207148299898677
[initialize_subspace] eval[13]=  0.1207148300215250
[initialize_subspace] eval[14]=  0.1207148300215254
[initialize_subspace] eval[15]=  0.1222460798445260
[initialize_subspace] eval[16]=  0.1222460820767843
[initialize_subspace] eval[17]=  0.1222460886212227
[initialize_subspace] eval[18]=  0.2405242560077352
[initialize_subspace] eval[19]=  0.2405242927628838
[initialize_subspace] eval[20]=  0.2405243111695705
[initialize_subspace] eval[21]=  0.3217916025551034
[initialize_subspace] eval[22]=  0.3360175762602836
[initialize_subspace] eval[23]=  0.3360176320935345
[initialize_subspace] eval[24]=  0.3363528613524684
[initialize_subspace] eval[25]=  0.3363541412774471
[initialize_subspace] eval[26]=  0.3363549579663075
[initialize_subspace] eval[27]=  0.3400057921529793
[initialize_subspace] eval[28]=  0.3493366796879130
[initialize_subspace] eval[29]=  0.3493376938694422
[initialize_subspace] eval[30]=  0.3493731554828354
checksum(initial_spinor_wave_functions_0):     1.417069656003     2.298337311317
checksum(initial_spinor_wave_functions_0):     1.417069656003     2.298337311317

+------------------------------+
| SCF iteration   0 out of 100 |
+------------------------------+
checksum(veff_pw):    -2.019462421680    -0.000000000000
checksum(veff_rg): -14146.175115005428
checksum(D_operator):    55.837854516445
checksum(Q_operator):    -7.404152794020
[solve] iterative solver tolerance:     0.010000000000
checksum(h_diag): 16657.738258093759
checksum(o_diag):  2381.966183569025
checksum(input spinor_wave_functions_0):     1.417069656003     2.298337311317
checksum(input phi0):     1.417069656003     2.298337311317
checksum(phi_0):     1.417069656003     2.298337311317
checksum(hphi_0):    -7.845789565673    -9.919244220776
checksum(subspace_mtrx):     0.976337144358     0.000000000000
checksum(phi_0):    -0.364326448399    -0.479906922283
checksum(hphi_0):   -11.874324288038     1.651137928774
checksum(subspace_mtrx_old):     0.976337144358     0.000000000000
checksum(subspace_mtrx):    35.905244749861     0.000000000000
[diag_pseudo_potential_davidson] step: 0, current subspace size: 62, maximum subspace size: 124
checksum(phi_0):    -3.155501573987    -0.558299371714
checksum(hphi_0):   -65.145252922547    -1.925302879444
checksum(subspace_mtrx_old):    35.905244749861     0.000000000000
checksum(subspace_mtrx):    63.909853702832     0.000000000000
[diag_pseudo_potential_davidson] step: 1, current subspace size: 75, maximum subspace size: 124
[diag_pseudo_potential_davidson] end of iterative diagonalization; n=0, k=2
[check_residuals] checking residuals
checksum(phi_0):    -1.694424204020    -0.304769954630
checksum(hphi_0):     8.315403525511     1.482562438298
[check_residuals] band:   0, residual l2norm:     0.004453061648
[check_residuals] band:   1, residual l2norm:     0.004454760435
[check_residuals] band:   2, residual l2norm:     0.004477327493
[check_residuals] band:   3, residual l2norm:     0.005055806211
[check_residuals] band:   4, residual l2norm:     0.005067786664
[check_residuals] band:   5, residual l2norm:     0.036594022218
[check_residuals] band:   6, residual l2norm:     0.019457575416
[check_residuals] band:   7, residual l2norm:     0.020220699620
[check_residuals] band:   8, residual l2norm:     0.020223089233
[check_residuals] band:   9, residual l2norm:     0.023546440306
[check_residuals] band:  10, residual l2norm:     0.023551053528
[check_residuals] band:  11, residual l2norm:     0.023561671292
[check_residuals] band:  12, residual l2norm:     0.028433839142
[check_residuals] band:  13, residual l2norm:     0.028433712088
[check_residuals] band:  14, residual l2norm:     0.028433715345
[check_residuals] band:  15, residual l2norm:     0.028960567146
[check_residuals] band:  16, residual l2norm:     0.028984442918
[check_residuals] band:  17, residual l2norm:     0.029072184674
[check_residuals] band:  18, residual l2norm:     0.020153180002
[check_residuals] band:  19, residual l2norm:     0.020153602594
[check_residuals] band:  20, residual l2norm:     0.020235072967
[check_residuals] band:  21, residual l2norm:     0.030878083509
[check_residuals] band:  22, residual l2norm:     0.030031697684
[check_residuals] band:  23, residual l2norm:     0.030035531105
[check_residuals] band:  24, residual l2norm:     0.030200051873
[check_residuals] band:  25, residual l2norm:     0.036270362509
[check_residuals] band:  26, residual l2norm:     0.036279702826
[check_residuals] band:  27, residual l2norm:     0.014907989306
[check_residuals] band:  28, residual l2norm:     0.015000483662
[check_residuals] band:  29, residual l2norm:     0.015003078139
[check_residuals] band:  30, residual l2norm:     0.015389076003
[check_wave_functions] checking wave-functions
[check_wave_functions] OK! Wave functions are orthonormal.
[solve] average number of iterations:     2.000000
[solve] Lowest band energies
ik :  0,    -0.651248   -0.651248   -0.651248   -0.649383   -0.649383   -0.224214   -0.092223   -0.068800   -0.068800   -0.068355
checksum(rho_mag_coarse_rg):  1472.630371050028
checksum(density_matrix_aux):     5.310067044401
checksum(density_matrix_aux):     2.690135890166
checksum(rho_aug):     4.188177359605     0.000008265037
checksum(density_matrix):     8.109532168582    -0.000000000000
checksum(vha_rg):     0.000000002018
checksum(vha_pw):     7.843886828685    -0.000000000000
checksum(rho_rg): 14503.831360826352
checksum(exc): -132727.426697410614
checksum(Gvec_block_0_veff_a):   -14.231096832376
checksum(D_mtrx_val(atom_t0_i0_c0)):    -0.004381654730
checksum(D_mtrx_val(atom_t0_i1_c0)):    -0.004381850377
checksum(D_mtrx_val(atom_t0_i2_c0)):    -0.004381633248
checksum(D_mtrx_val(atom_t0_i3_c0)):    -0.004384891349
checksum(D_mtrx_val(atom_t0_i4_c0)):    -0.004389468639
checksum(D_mtrx_val(atom_t0_i5_c0)):    -0.004388975776
checksum(D_mtrx_val(atom_t0_i6_c0)):    -0.004390100228
checksum(Gvec_block_0_veff_a):    -2.041123063912
checksum(D_mtrx_val(atom_t1_i0_c0)):    -0.114554294551

Charges and magnetic moments
--------------------------------------------------------------------------------
total charge          :  42.000000

Energy
--------------------------------------------------------------------------------
valence_eval_sum          :        -5.10967780
<rho|V^{XC}>              :       -30.37690534
<rho|E^{XC}>              :       -43.84381415
<mag|B^{XC}>              :         0.00000000
<rho|V^{H}>               :       106.86383855
one-electron contribution :       -81.59661101 (Ha),      -163.19322203 (Ry)
hartree contribution      :        53.43191928
xc contribution           :       -43.84381415
ewald contribution        :       -68.41309919
PAW contribution          :         0.00000000
Total energy              :      -140.42160508 (Ha),      -280.84321016 (Ry)

band gap (eV) :         0.79182752
Efermi        :         0.22500000

iteration :   0, RMS 9.091235803803E-03, energy difference : -1.404216050805E+02

+------------------------------+
| SCF iteration   1 out of 100 |
+------------------------------+
checksum(veff_pw):    -2.046230787224    -0.000000000000
checksum(veff_rg): -13716.408967507645
checksum(D_operator):    55.565049373438
checksum(Q_operator):    -7.404152794020
[solve] iterative solver tolerance:     0.000009091236
checksum(h_diag): 16677.595104745105
checksum(o_diag):  2381.966183569025
checksum(input spinor_wave_functions_0):    -1.694424204020    -0.304769954630
checksum(input phi0):    -1.694424204020    -0.304769954630
checksum(phi_0):    -1.694424204020    -0.304769954630
checksum(hphi_0):     8.431430353792     1.503382157734
checksum(subspace_mtrx):     0.686400205465     0.000000000000
checksum(phi_0):    10.850272630965     1.753543346633
checksum(hphi_0):    38.597661858665     8.529069665577
checksum(subspace_mtrx_old):     0.686400205465     0.000000000000
checksum(subspace_mtrx):    45.890621855074     0.000000000000
[diag_pseudo_potential_davidson] step: 0, current subspace size: 62, maximum subspace size: 124
checksum(phi_0):    -3.943072133485    -0.975002512388
checksum(hphi_0):   -22.115324301210    -4.398757355264
checksum(subspace_mtrx_old):    45.890621855074     0.000000000000
checksum(subspace_mtrx):   125.980604763793     0.000000000000
[diag_pseudo_potential_davidson] step: 1, current subspace size: 93, maximum subspace size: 124
checksum(phi_0):    -1.423599740989    -0.306637598851
checksum(hphi_0):    22.414930659939     4.699833699615
checksum(subspace_mtrx_old):   125.980604763793     0.000000000000
checksum(subspace_mtrx):   186.660262788645    -0.000000000000
[diag_pseudo_potential_davidson] step: 2, current subspace size: 119, maximum subspace size: 124
[diag_pseudo_potential_davidson] subspace size limit reached
checksum(phi_0):   -13.858141335648    -2.462684637823
checksum(hphi_0):    24.287904350640     4.140740354849
checksum(subspace_mtrx_old):     0.713842872740     0.000000000000
checksum(subspace_mtrx):    35.764692182238    -0.000000000000
[diag_pseudo_potential_davidson] step: 3, current subspace size: 47, maximum subspace size: 124
[diag_pseudo_potential_davidson] end of iterative diagonalization; n=0, k=4
[check_residuals] checking residuals
checksum(phi_0):    -1.632557484796    -0.292136190359
checksum(hphi_0):     6.719195653794     1.206737830187
[check_residuals] band:   0, residual l2norm:     0.000397336517
[check_residuals] band:   1, residual l2norm:     0.000397618690
[check_residuals] band:   2, residual l2norm:     0.000427334007
[check_residuals] band:   3, residual l2norm:     0.000627958668
[check_residuals] band:   4, residual l2norm:     0.000639513969
[check_residuals] band:   5, residual l2norm:     0.000983526355
[check_residuals] band:   6, residual l2norm:     0.000737049255
[check_residuals] band:   7, residual l2norm:     0.000471593530
[check_residuals] band:   8, residual l2norm:     0.000471958807
[check_residuals] band:   9, residual l2norm:     0.000473042905
[check_residuals] band:  10, residual l2norm:     0.000606015592
[check_residuals] band:  11, residual l2norm:     0.000605795608
[check_residuals] band:  12, residual l2norm:     0.000726540985
[check_residuals] band:  13, residual l2norm:     0.000726455457
[check_residuals] band:  14, residual l2norm:     0.000730775153
[check_residuals] band:  15, residual l2norm:     0.000690446002
[check_residuals] band:  16, residual l2norm:     0.000690452178
[check_residuals] band:  17, residual l2norm:     0.000690452782
[check_residuals] band:  18, residual l2norm:     0.000439581415
[check_residuals] band:  19, residual l2norm:     0.000439978680
[check_residuals] band:  20, residual l2norm:     0.000440366901
[check_residuals] band:  21, residual l2norm:     0.000708701832
[check_residuals] band:  22, residual l2norm:     0.001102355528
[check_residuals] band:  23, residual l2norm:     0.001103997860
[check_residuals] band:  24, residual l2norm:     0.000796656993
[check_residuals] band:  25, residual l2norm:     0.000796880202
[check_residuals] band:  26, residual l2norm:     0.000799202424
[check_residuals] band:  27, residual l2norm:     0.000461212907
[check_residuals] band:  28, residual l2norm:     0.000462024408
[check_residuals] band:  29, residual l2norm:     0.000469454634
[check_residuals] band:  30, residual l2norm:     0.001302071996
[check_wave_functions] checking wave-functions
[check_wave_functions] OK! Wave functions are orthonormal.
[solve] average number of iterations:     4.000000
[solve] Lowest band energies
ik :  0,    -0.668790   -0.668790   -0.668790   -0.667607   -0.667607   -0.203227   -0.071006   -0.042225   -0.042225   -0.042225
checksum(rho_mag_coarse_rg):  1469.020388366625
checksum(density_matrix_aux):     5.074187895416
checksum(density_matrix_aux):     2.658976179473
checksum(rho_aug):     4.215639785472     0.000001125615
checksum(density_matrix):     7.803634683117    -0.000000000000
checksum(vha_rg):     0.000000003273
checksum(vha_pw):     7.876221071379    -0.000000000000
checksum(rho_rg): 14503.831360826771
checksum(exc): -132529.207804824895
checksum(Gvec_block_0_veff_a):   -14.283288914728
checksum(D_mtrx_val(atom_t0_i0_c0)):    -0.004406100966
checksum(D_mtrx_val(atom_t0_i1_c0)):    -0.004406177845
checksum(D_mtrx_val(atom_t0_i2_c0)):    -0.004406088545
checksum(D_mtrx_val(atom_t0_i3_c0)):    -0.004401726981
checksum(D_mtrx_val(atom_t0_i4_c0)):    -0.004405040981
checksum(D_mtrx_val(atom_t0_i5_c0)):    -0.004404780757
checksum(D_mtrx_val(atom_t0_i6_c0)):    -0.004405207501
checksum(Gvec_block_0_veff_a):    -2.009231510555
checksum(D_mtrx_val(atom_t1_i0_c0)):    -0.112819892103

Charges and magnetic moments
--------------------------------------------------------------------------------
total charge          :  42.000000

Energy
--------------------------------------------------------------------------------
valence_eval_sum          :        -4.47935454
<rho|V^{XC}>              :       -30.41472427
<rho|E^{XC}>              :       -43.86446782
<mag|B^{XC}>              :         0.00000000
<rho|V^{H}>               :       107.76756817
one-electron contribution :       -81.83219845 (Ha),      -163.66439689 (Ry)
hartree contribution      :        53.88378408
xc contribution           :       -43.86446782
ewald contribution        :       -68.41309919
PAW contribution          :         0.00000000
Total energy              :      -140.22598137 (Ha),      -280.45196274 (Ry)

band gap (eV) :         0.21395715
Efermi        :         0.25372021

iteration :   1, RMS 1.458099246636E-03, energy difference : 1.956237115332E-01

+------------------------------+
| SCF iteration   2 out of 100 |
+------------------------------+
checksum(veff_pw):    -2.014179386713     0.000000000000
checksum(veff_rg): -13691.631605934317
checksum(D_operator):    55.542808323043
checksum(Q_operator):    -7.404152794020
[solve] iterative solver tolerance:     0.000001458099
checksum(h_diag): 16681.901661514650
checksum(o_diag):  2381.966183569025
checksum(input spinor_wave_functions_0):    -1.632557484796    -0.292136190359
checksum(input phi0):    -1.632557484796    -0.292136190359
checksum(phi_0):    -1.632557484796    -0.292136190359
checksum(hphi_0):     6.623625565746     1.189631453306
checksum(subspace_mtrx):     0.957345136279     0.000000000000
checksum(phi_0):   -11.705606082799    -2.134946588074
checksum(hphi_0):    77.213372346460    13.791048204459
checksum(subspace_mtrx_old):     0.957345136279     0.000000000000
checksum(subspace_mtrx):    35.976702074767    -0.000000000000
[diag_pseudo_potential_davidson] step: 0, current subspace size: 62, maximum subspace size: 124
checksum(phi_0):   -11.387317698328    -2.172708177652
checksum(hphi_0):   -23.640122948844    -4.680150398574
checksum(subspace_mtrx_old):    35.976702074767     0.000000000000
checksum(subspace_mtrx):    98.267962634062    -0.000000000000
[diag_pseudo_potential_davidson] step: 1, current subspace size: 93, maximum subspace size: 124
checksum(phi_0):   -45.246425812488    -7.921510319675
checksum(hphi_0):  -164.103991550470   -29.008715169727
checksum(subspace_mtrx_old):    98.267962634062    -0.000000000000
checksum(subspace_mtrx):   144.687913805406     0.000000000000
[diag_pseudo_potential_davidson] step: 2, current subspace size: 113, maximum subspace size: 124
[diag_pseudo_potential_davidson] end of iterative diagonalization; n=0, k=3
[check_residuals] checking residuals
checksum(phi_0):     2.660462964574     0.478475101590
checksum(hphi_0):   -10.392670765170    -1.869292328014
[check_residuals] band:   0, residual l2norm:     0.000118997568
[check_residuals] band:   1, residual l2norm:     0.000119012508
[check_residuals] band:   2, residual l2norm:     0.000126965827
[check_residuals] band:   3, residual l2norm:     0.000181005168
[check_residuals] band:   4, residual l2norm:     0.000183319652
[check_residuals] band:   5, residual l2norm:     0.000360904913
[check_residuals] band:   6, residual l2norm:     0.000225751704
[check_residuals] band:   7, residual l2norm:     0.000300076387
[check_residuals] band:   8, residual l2norm:     0.000300197417
[check_residuals] band:   9, residual l2norm:     0.000194697885
[check_residuals] band:  10, residual l2norm:     0.000194784291
[check_residuals] band:  11, residual l2norm:     0.000194933219
[check_residuals] band:  12, residual l2norm:     0.000180161570
[check_residuals] band:  13, residual l2norm:     0.000180163158
[check_residuals] band:  14, residual l2norm:     0.000180166542
[check_residuals] band:  15, residual l2norm:     0.000180602987
[check_residuals] band:  16, residual l2norm:     0.000180624031
[check_residuals] band:  17, residual l2norm:     0.000180649175
[check_residuals] band:  18, residual l2norm:     0.000438684068
[check_residuals] band:  19, residual l2norm:     0.000438690829
[check_residuals] band:  20, residual l2norm:     0.000438790090
[check_residuals] band:  21, residual l2norm:     0.000447366115
[check_residuals] band:  22, residual l2norm:     0.000390699918
[check_residuals] band:  23, residual l2norm:     0.000390758959
[check_residuals] band:  24, residual l2norm:     0.000391253090
[check_residuals] band:  25, residual l2norm:     0.000345016348
[check_residuals] band:  26, residual l2norm:     0.000345045892
[check_residuals] band:  27, residual l2norm:     0.000489569206
[check_residuals] band:  28, residual l2norm:     0.000490114385
[check_residuals] band:  29, residual l2norm:     0.000490426593
[check_residuals] band:  30, residual l2norm:     0.000505596014
[check_wave_functions] checking wave-functions
[check_wave_functions] OK! Wave functions are orthonormal.
[solve] average number of iterations:     3.000000
[solve] Lowest band energies
ik :  0,    -0.625390   -0.625390   -0.625390   -0.624121   -0.624121   -0.201465   -0.060637   -0.044636   -0.044636   -0.043000
checksum(rho_mag_coarse_rg):  1469.436778956858
checksum(density_matrix_aux):     5.138920652209
checksum(density_matrix_aux):     2.627354288080
checksum(rho_aug):     4.196563088275     0.000000228475
checksum(density_matrix):     7.881345129199    -0.000000000000
checksum(vha_rg):     0.000000000895
checksum(vha_pw):     7.850772039812    -0.000000000000
checksum(rho_rg): 14503.831360826258
checksum(exc): -132520.556327002327
checksum(Gvec_block_0_veff_a):   -14.267650065901
checksum(D_mtrx_val(atom_t0_i0_c0)):    -0.004395619238
checksum(D_mtrx_val(atom_t0_i1_c0)):    -0.004395893061
checksum(D_mtrx_val(atom_t0_i2_c0)):    -0.004395589961
checksum(D_mtrx_val(atom_t0_i3_c0)):    -0.004395864390
checksum(D_mtrx_val(atom_t0_i4_c0)):    -0.004402741663
checksum(D_mtrx_val(atom_t0_i5_c0)):    -0.004402010476
checksum(D_mtrx_val(atom_t0_i6_c0)):    -0.004403602404
checksum(Gvec_block_0_veff_a):    -2.034324470325
checksum(D_mtrx_val(atom_t1_i0_c0)):    -0.114343596721

Charges and magnetic moments
--------------------------------------------------------------------------------
total charge          :  42.000000

Energy
--------------------------------------------------------------------------------
valence_eval_sum          :        -4.04543877
<rho|V^{XC}>              :       -30.38929828
<rho|E^{XC}>              :       -43.84197554
<mag|B^{XC}>              :         0.00000000
<rho|V^{H}>               :       106.97916204
one-electron contribution :       -80.63530253 (Ha),      -161.27060507 (Ry)
hartree contribution      :        53.48958102
xc contribution           :       -43.84197554
ewald contribution        :       -68.41309919
PAW contribution          :         0.00000000
Total energy              :      -139.40079625 (Ha),      -278.80159249 (Ry)

band gap (eV) :         0.17851111
Efermi        :         0.25293926

iteration :   2, RMS 8.942774269256E-04, energy difference : 8.251851226412E-01

+------------------------------+
| SCF iteration   3 out of 100 |
+------------------------------+
checksum(veff_pw):    -2.039267075016     0.000000000000
checksum(veff_rg): -13690.550171207322
checksum(D_operator):    55.581724571459
checksum(Q_operator):    -7.404152794020
[solve] iterative solver tolerance:     0.000000729050
checksum(h_diag): 16679.167512935044
checksum(o_diag):  2381.966183569025
checksum(input spinor_wave_functions_0):     2.660462964574     0.478475101590
checksum(input phi0):     2.660462964574     0.478475101590
checksum(phi_0):     2.660462964574     0.478475101590
checksum(hphi_0):   -10.519011064811    -1.892014164868
checksum(subspace_mtrx):     0.766995037693    -0.000000000000
checksum(phi_0):    -0.250290355004    -0.045846445193
checksum(hphi_0):     3.757473766159     0.673947776218
checksum(subspace_mtrx_old):     0.766995037693    -0.000000000000
checksum(subspace_mtrx):    30.651601390362     0.000000000000
[diag_pseudo_potential_davidson] step: 0, current subspace size: 62, maximum subspace size: 124
checksum(phi_0):   -20.214517814925    -3.627296449376
checksum(hphi_0):     3.225455799214     0.597646520130
checksum(subspace_mtrx_old):    30.651601390362     0.000000000000
checksum(subspace_mtrx):    94.826530606612     0.000000000000
[diag_pseudo_potential_davidson] step: 1, current subspace size: 93, maximum subspace size: 124
checksum(phi_0):     4.699609535703     0.824371710180
checksum(hphi_0):   -22.562361703298    -4.098788289240
checksum(subspace_mtrx_old):    94.826530606612     0.000000000000
checksum(subspace_mtrx):   148.736545383703    -0.000000000000
[diag_pseudo_potential_davidson] step: 2, current subspace size: 115, maximum subspace size: 124
checksum(phi_0):     0.267240455766     0.048757971649
checksum(hphi_0):   -25.125388292172    -4.517181707561
checksum(subspace_mtrx_old):   148.736545383703    -0.000000000000
checksum(subspace_mtrx):   152.425310070639    -0.000000000000
[diag_pseudo_potential_davidson] step: 3, current subspace size: 117, maximum subspace size: 124
[diag_pseudo_potential_davidson] end of iterative diagonalization; n=0, k=4
[check_residuals] checking residuals
checksum(phi_0):    -5.238341945350    -0.941655183998
checksum(hphi_0):    22.414072549581     4.029284047738
[check_residuals] band:   0, residual l2norm:     0.000061194041
[check_residuals] band:   1, residual l2norm:     0.000061205645
[check_residuals] band:   2, residual l2norm:     0.000062646165
[check_residuals] band:   3, residual l2norm:     0.000059161640
[check_residuals] band:   4, residual l2norm:     0.000060008905
[check_residuals] band:   5, residual l2norm:     0.000177406178
[check_residuals] band:   6, residual l2norm:     0.000133913822
[check_residuals] band:   7, residual l2norm:     0.000132328544
[check_residuals] band:   8, residual l2norm:     0.000132341110
[check_residuals] band:   9, residual l2norm:     0.000132370334
[check_residuals] band:  10, residual l2norm:     0.000042364083
[check_residuals] band:  11, residual l2norm:     0.000042378924
[check_residuals] band:  12, residual l2norm:     0.000150261304
[check_residuals] band:  13, residual l2norm:     0.000150262053
[check_residuals] band:  14, residual l2norm:     0.000150262158
[check_residuals] band:  15, residual l2norm:     0.000168374708
[check_residuals] band:  16, residual l2norm:     0.000168376168
[check_residuals] band:  17, residual l2norm:     0.000168379452
[check_residuals] band:  18, residual l2norm:     0.000344541754
[check_residuals] band:  19, residual l2norm:     0.000344550207
[check_residuals] band:  20, residual l2norm:     0.000344597146
[check_residuals] band:  21, residual l2norm:     0.000100339818
[check_residuals] band:  22, residual l2norm:     0.000126617164
[check_residuals] band:  23, residual l2norm:     0.000126720778
[check_residuals] band:  24, residual l2norm:     0.000285694904
[check_residuals] band:  25, residual l2norm:     0.000285772120
[check_residuals] band:  26, residual l2norm:     0.000285807512
[check_residuals] band:  27, residual l2norm:     0.000352870338
[check_residuals] band:  28, residual l2norm:     0.000352942098
[check_residuals] band:  29, residual l2norm:     0.000353032590
[check_residuals] band:  30, residual l2norm:     0.000129071114
[check_wave_functions] checking wave-functions
[check_wave_functions] OK! Wave functions are orthonormal.
[solve] average number of iterations:     4.000000
[solve] Lowest band energies
ik :  0,    -0.664183   -0.664183   -0.664183   -0.662959   -0.662959   -0.203318   -0.070443   -0.042638   -0.042638   -0.042638
checksum(rho_mag_coarse_rg):  1469.057862358958
checksum(density_matrix_aux):     5.110672449920
checksum(density_matrix_aux):     2.653763039316
checksum(rho_aug):     4.212255433614    -0.000000007990
checksum(density_matrix):     7.850747785262     0.000000000000
checksum(vha_rg):    -0.000000000097
checksum(vha_pw):     7.856348055222    -0.000000000000
checksum(rho_rg): 14503.831360825126
checksum(exc): -132478.946279417403
checksum(Gvec_block_0_veff_a):   -14.269836032284
checksum(D_mtrx_val(atom_t0_i0_c0)):    -0.004398211068
checksum(D_mtrx_val(atom_t0_i1_c0)):    -0.004398336941
checksum(D_mtrx_val(atom_t0_i2_c0)):    -0.004398196009
checksum(D_mtrx_val(atom_t0_i3_c0)):    -0.004397997044
checksum(D_mtrx_val(atom_t0_i4_c0)):    -0.004402193430
checksum(D_mtrx_val(atom_t0_i5_c0)):    -0.004401761826
checksum(D_mtrx_val(atom_t0_i6_c0)):    -0.004402581044
checksum(Gvec_block_0_veff_a):    -2.028757594731
checksum(D_mtrx_val(atom_t1_i0_c0)):    -0.113996794104

Charges and magnetic moments
--------------------------------------------------------------------------------
total charge          :  42.000000

Energy
--------------------------------------------------------------------------------
valence_eval_sum          :        -4.43601480
<rho|V^{XC}>              :       -30.39713373
<rho|E^{XC}>              :       -43.84842190
<mag|B^{XC}>              :         0.00000000
<rho|V^{H}>               :       107.17363539
one-electron contribution :       -81.21251647 (Ha),      -162.42503294 (Ry)
hartree contribution      :        53.58681770
xc contribution           :       -43.84842190
ewald contribution        :       -68.41309919
PAW contribution          :         0.00000000
Total energy              :      -139.88721986 (Ha),      -279.77443972 (Ry)

band gap (eV) :         0.27052521
Efermi        :         0.25468209

iteration :   3, RMS 7.731651516244E-04, energy difference : -4.864236159324E-01

+------------------------------+
| SCF iteration   4 out of 100 |
+------------------------------+
checksum(veff_pw):    -2.033693446301    -0.000000000000
checksum(veff_rg): -13685.348915258923
checksum(D_operator):    55.571428079612
checksum(Q_operator):    -7.404152794020
[solve] iterative solver tolerance:     0.000000364525
checksum(h_diag): 16680.061447054646
checksum(o_diag):  2381.966183569025
checksum(input spinor_wave_functions_0):    -5.238341945350    -0.941655183998
checksum(input phi0):    -5.238341945350    -0.941655183998
checksum(phi_0):    -5.238341945350    -0.941655183998
checksum(hphi_0):    22.358211876311     4.019242418572
checksum(subspace_mtrx):     0.793351905243     0.000000000000
checksum(phi_0):    -2.941469907425    -0.525971028282
checksum(hphi_0):    20.928119583750     3.771689431699
checksum(subspace_mtrx_old):     0.793351905243     0.000000000000
checksum(subspace_mtrx):    29.901976126013     0.000000000000
[diag_pseudo_potential_davidson] step: 0, current subspace size: 62, maximum subspace size: 124
checksum(phi_0):     1.424355006859     0.253742318967
checksum(hphi_0):   -13.047856974284    -2.350395598976
checksum(subspace_mtrx_old):    29.901976126013     0.000000000000
checksum(subspace_mtrx):    80.344273838223    -0.000000000000
[diag_pseudo_potential_davidson] step: 1, current subspace size: 88, maximum subspace size: 124
checksum(phi_0):    -9.962182701468    -1.792402107579
checksum(hphi_0):    23.876618682356     4.279794350492
checksum(subspace_mtrx_old):    80.344273838223    -0.000000000000
checksum(subspace_mtrx):   126.585451885182     0.000000000000
[diag_pseudo_potential_davidson] step: 2, current subspace size: 104, maximum subspace size: 124
checksum(phi_0):     1.068214390539     0.192244435800
checksum(hphi_0):   -32.248318784665    -5.799308006258
checksum(subspace_mtrx_old):   126.585451885182     0.000000000000
checksum(subspace_mtrx):   130.208810608462     0.000000000000
[diag_pseudo_potential_davidson] step: 3, current subspace size: 105, maximum subspace size: 124
[diag_pseudo_potential_davidson] end of iterative diagonalization; n=0, k=4
[check_residuals] checking residuals
checksum(phi_0):    -0.578342436275    -0.102750511975
checksum(hphi_0):     3.733275907303     0.666011193234
[check_residuals] band:   0, residual l2norm:     0.000115978086
[check_residuals] band:   1, residual l2norm:     0.000115979786
[check_residuals] band:   2, residual l2norm:     0.000116444851
[check_residuals] band:   3, residual l2norm:     0.000130729556
[check_residuals] band:   4, residual l2norm:     0.000130954339
[check_residuals] band:   5, residual l2norm:     0.000083564401
[check_residuals] band:   6, residual l2norm:     0.000065909098
[check_residuals] band:   7, residual l2norm:     0.000098461237
[check_residuals] band:   8, residual l2norm:     0.000098464205
[check_residuals] band:   9, residual l2norm:     0.000098469235
[check_residuals] band:  10, residual l2norm:     0.000114695020
[check_residuals] band:  11, residual l2norm:     0.000114695246
[check_residuals] band:  12, residual l2norm:     0.000070871549
[check_residuals] band:  13, residual l2norm:     0.000070871670
[check_residuals] band:  14, residual l2norm:     0.000070871695
[check_residuals] band:  15, residual l2norm:     0.000142530066
[check_residuals] band:  16, residual l2norm:     0.000142530672
[check_residuals] band:  17, residual l2norm:     0.000142539764
[check_residuals] band:  18, residual l2norm:     0.000163358184
[check_residuals] band:  19, residual l2norm:     0.000163360748
[check_residuals] band:  20, residual l2norm:     0.000163396314
[check_residuals] band:  21, residual l2norm:     0.000054655352
[check_residuals] band:  22, residual l2norm:     0.000071784255
[check_residuals] band:  23, residual l2norm:     0.000071793928
[check_residuals] band:  24, residual l2norm:     0.000123569817
[check_residuals] band:  25, residual l2norm:     0.000123569632
[check_residuals] band:  26, residual l2norm:     0.000123589396
[check_residuals] band:  27, residual l2norm:     0.000182823812
[check_residuals] band:  28, residual l2norm:     0.000182845849
[check_residuals] band:  29, residual l2norm:     0.000182846223
[check_residuals] band:  30, residual l2norm:     0.000194249154
[check_wave_functions] checking wave-functions
[check_wave_functions] OK! Wave functions are orthonormal.
[solve] average number of iterations:     4.000000
[solve] Lowest band energies
ik :  0,    -0.655140   -0.655140   -0.655140   -0.653919   -0.653919   -0.202332   -0.067765   -0.042381   -0.042381   -0.042381
checksum(rho_mag_coarse_rg):  1469.164192685113
checksum(density_matrix_aux):     5.105260403325
checksum(density_matrix_aux):     2.648806342188
checksum(rho_aug):     4.209383123717     0.000000007010
checksum(density_matrix):     7.838763313239    -0.000000000000
checksum(vha_rg):     0.000000001653
checksum(vha_pw):     7.859393136964     0.000000000000
checksum(rho_rg): 14503.831360824481
checksum(exc): -132468.177501750470
checksum(Gvec_block_0_veff_a):   -14.271811631610
checksum(D_mtrx_val(atom_t0_i0_c0)):    -0.004399080718
checksum(D_mtrx_val(atom_t0_i1_c0)):    -0.004399239469
checksum(D_mtrx_val(atom_t0_i2_c0)):    -0.004399062048
checksum(D_mtrx_val(atom_t0_i3_c0)):    -0.004398345879
checksum(D_mtrx_val(atom_t0_i4_c0)):    -0.004403016800
checksum(D_mtrx_val(atom_t0_i5_c0)):    -0.004402545326
checksum(D_mtrx_val(atom_t0_i6_c0)):    -0.004403486354
checksum(Gvec_block_0_veff_a):    -2.025759905846
checksum(D_mtrx_val(atom_t1_i0_c0)):    -0.113831182599

Charges and magnetic moments
--------------------------------------------------------------------------------
total charge          :  42.000000

Energy
--------------------------------------------------------------------------------
valence_eval_sum          :        -4.33912552
<rho|V^{XC}>              :       -30.40164547
<rho|E^{XC}>              :       -43.85210022
<mag|B^{XC}>              :         0.00000000
<rho|V^{H}>               :       107.25904687
one-electron contribution :       -81.19652692 (Ha),      -162.39305385 (Ry)
hartree contribution      :        53.62952343
xc contribution           :       -43.85210022
ewald contribution        :       -68.41309919
PAW contribution          :         0.00000000
Total energy              :      -139.83220290 (Ha),      -279.66440579 (Ry)

band gap (eV) :         0.20612290
Efermi        :         0.25360927

iteration :   4, RMS 2.405110909538E-04, energy difference : 5.501696568638E-02

+------------------------------+
| SCF iteration   5 out of 100 |
+------------------------------+
checksum(veff_pw):    -2.030688666528    -0.000000000000
checksum(veff_rg): -13684.002818049312
checksum(D_operator):    55.567681814438
checksum(Q_operator):    -7.404152794020
[solve] iterative solver tolerance:     0.000000182262
checksum(h_diag): 16680.429665523639
checksum(o_diag):  2381.966183569025
checksum(input spinor_wave_functions_0):    -0.578342436275    -0.102750511975
checksum(input phi0):    -0.578342436275    -0.102750511975
checksum(phi_0):    -0.578342436275    -0.102750511975
checksum(hphi_0):     3.729983846564     0.665426129394
checksum(subspace_mtrx):     0.804956921065     0.000000000000
checksum(phi_0):     8.927947680617     1.592127387740
checksum(hphi_0):   -44.467152507071    -8.013648039112
checksum(subspace_mtrx_old):     0.804956921065    -0.000000000000
checksum(subspace_mtrx):    35.664412458478     0.000000000000
[diag_pseudo_potential_davidson] step: 0, current subspace size: 62, maximum subspace size: 124
checksum(phi_0):   -10.713278453490    -1.940408567874
checksum(hphi_0):   -15.845822175630    -2.859590868340
checksum(subspace_mtrx_old):    35.664412458478     0.000000000000
checksum(subspace_mtrx):    91.251107353298    -0.000000000000
[diag_pseudo_potential_davidson] step: 1, current subspace size: 89, maximum subspace size: 124
[diag_pseudo_potential_davidson] end of iterative diagonalization; n=0, k=2
[check_residuals] checking residuals
checksum(phi_0):     5.230634750565     0.940899609892
checksum(hphi_0):   -22.295387537825    -4.010532944383
[check_residuals] band:   0, residual l2norm:     0.000023020794
[check_residuals] band:   1, residual l2norm:     0.000023023585
[check_residuals] band:   2, residual l2norm:     0.000023839942
[check_residuals] band:   3, residual l2norm:     0.000026378936
[check_residuals] band:   4, residual l2norm:     0.000026846448
[check_residuals] band:   5, residual l2norm:     0.000089952256
[check_residuals] band:   6, residual l2norm:     0.000125374524
[check_residuals] band:   7, residual l2norm:     0.000043068622
[check_residuals] band:   8, residual l2norm:     0.000043069540
[check_residuals] band:   9, residual l2norm:     0.000043076880
[check_residuals] band:  10, residual l2norm:     0.000026200152
[check_residuals] band:  11, residual l2norm:     0.000026201873
[check_residuals] band:  12, residual l2norm:     0.000145278231
[check_residuals] band:  13, residual l2norm:     0.000145278267
[check_residuals] band:  14, residual l2norm:     0.000145278306
[check_residuals] band:  15, residual l2norm:     0.000065362150
[check_residuals] band:  16, residual l2norm:     0.000065362983
[check_residuals] band:  17, residual l2norm:     0.000065365813
[check_residuals] band:  18, residual l2norm:     0.000071395037
[check_residuals] band:  19, residual l2norm:     0.000071399147
[check_residuals] band:  20, residual l2norm:     0.000071402579
[check_residuals] band:  21, residual l2norm:     0.000093940013
[check_residuals] band:  22, residual l2norm:     0.000098348251
[check_residuals] band:  23, residual l2norm:     0.000098345790
[check_residuals] band:  24, residual l2norm:     0.000068046373
[check_residuals] band:  25, residual l2norm:     0.000068054780
[check_residuals] band:  26, residual l2norm:     0.000068054874
[check_residuals] band:  27, residual l2norm:     0.000115818133
[check_residuals] band:  28, residual l2norm:     0.000115816151
[check_residuals] band:  29, residual l2norm:     0.000115822734
[check_residuals] band:  30, residual l2norm:     0.000127985119
[check_wave_functions] checking wave-functions
[check_wave_functions] OK! Wave functions are orthonormal.
[solve] average number of iterations:     2.000000
[solve] Lowest band energies
ik :  0,    -0.651057   -0.651057   -0.651057   -0.649827   -0.649827   -0.202224   -0.066930   -0.042453   -0.042453   -0.042453
checksum(rho_mag_coarse_rg):  1469.193801180139
checksum(density_matrix_aux):     5.114229613963
checksum(density_matrix_aux):     2.645783805634
checksum(rho_aug):     4.207365909591     0.000000002025
checksum(density_matrix):     7.851922387277     0.000000000000
checksum(vha_rg):     0.000000000035
checksum(vha_pw):     7.859344173479    -0.000000000000
checksum(rho_rg): 14503.831360824142
checksum(exc): -132460.309103734297
checksum(Gvec_block_0_veff_a):   -14.271443884396
checksum(D_mtrx_val(atom_t0_i0_c0)):    -0.004398945510
checksum(D_mtrx_val(atom_t0_i1_c0)):    -0.004399102905
checksum(D_mtrx_val(atom_t0_i2_c0)):    -0.004398926904
checksum(D_mtrx_val(atom_t0_i3_c0)):    -0.004398285847
checksum(D_mtrx_val(atom_t0_i4_c0)):    -0.004402926302
checksum(D_mtrx_val(atom_t0_i5_c0)):    -0.004402457778
checksum(D_mtrx_val(atom_t0_i6_c0)):    -0.004403388644
checksum(Gvec_block_0_veff_a):    -2.025796778295
checksum(D_mtrx_val(atom_t1_i0_c0)):    -0.113832602990

Charges and magnetic moments
--------------------------------------------------------------------------------
total charge          :  42.000000

Energy
--------------------------------------------------------------------------------
valence_eval_sum          :        -4.29719140
<rho|V^{XC}>              :       -30.40218380
<rho|E^{XC}>              :       -43.85251376
<mag|B^{XC}>              :         0.00000000
<rho|V^{H}>               :       107.26084436
one-electron contribution :       -81.15585196 (Ha),      -162.31170392 (Ry)
hartree contribution      :        53.63042218
xc contribution           :       -43.85251376
ewald contribution        :       -68.41309919
PAW contribution          :         0.00000000
Total energy              :      -139.79104273 (Ha),      -279.58208546 (Ry)

band gap (eV) :         0.21894063
Efermi        :         0.25390261

iteration :   5, RMS 1.403756252896E-05, energy difference : 4.116016581509E-02

+------------------------------+
| SCF iteration   6 out of 100 |
+------------------------------+
checksum(veff_pw):    -2.030724467550     0.000000000000
checksum(veff_rg): -13683.019268297799
checksum(D_operator):    55.567370107056
checksum(Q_operator):    -7.404152794020
[solve] iterative solver tolerance:     0.000000014038
checksum(h_diag): 16680.476422802712
checksum(o_diag):  2381.966183569025
checksum(input spinor_wave_functions_0):     5.230634750565     0.940899609892
checksum(input phi0):     5.230634750565     0.940899609892
checksum(phi_0):     5.230634750565     0.940899609892
checksum(hphi_0):   -22.295838882805    -4.010614133928
checksum(subspace_mtrx):     0.808411103942    -0.000000000000
checksum(phi_0):   -31.078712257934    -5.580537888511
checksum(hphi_0):   -68.803014687604   -12.371311933471
checksum(subspace_mtrx_old):     0.808411103942    -0.000000000000
checksum(subspace_mtrx):    50.491062873758     0.000000000000
[diag_pseudo_potential_davidson] step: 0, current subspace size: 62, maximum subspace size: 124
[diag_pseudo_potential_davidson] end of iterative diagonalization; n=0, k=1
[check_residuals] checking residuals
checksum(phi_0):    -5.228801496416    -0.941062409272
checksum(hphi_0):    22.301018692906     4.013804308328
[check_residuals] band:   0, residual l2norm:     0.000012481174
[check_residuals] band:   1, residual l2norm:     0.000012485434
[check_residuals] band:   2, residual l2norm:     0.000013637911
[check_residuals] band:   3, residual l2norm:     0.000014228456
[check_residuals] band:   4, residual l2norm:     0.000014920732
[check_residuals] band:   5, residual l2norm:     0.000052893108
[check_residuals] band:   6, residual l2norm:     0.000051602137
[check_residuals] band:   7, residual l2norm:     0.000019074785
[check_residuals] band:   8, residual l2norm:     0.000019076234
[check_residuals] band:   9, residual l2norm:     0.000019077573
[check_residuals] band:  10, residual l2norm:     0.000016368469
[check_residuals] band:  11, residual l2norm:     0.000016371693
[check_residuals] band:  12, residual l2norm:     0.000046462309
[check_residuals] band:  13, residual l2norm:     0.000046462387
[check_residuals] band:  14, residual l2norm:     0.000046462402
[check_residuals] band:  15, residual l2norm:     0.000031368932
[check_residuals] band:  16, residual l2norm:     0.000031369185
[check_residuals] band:  17, residual l2norm:     0.000031362573
[check_residuals] band:  18, residual l2norm:     0.000021836381
[check_residuals] band:  19, residual l2norm:     0.000021839186
[check_residuals] band:  20, residual l2norm:     0.000021838249
[check_residuals] band:  21, residual l2norm:     0.000040300328
[check_residuals] band:  22, residual l2norm:     0.000055926211
[check_residuals] band:  23, residual l2norm:     0.000055912514
[check_residuals] band:  24, residual l2norm:     0.000034805193
[check_residuals] band:  25, residual l2norm:     0.000034807995
[check_residuals] band:  26, residual l2norm:     0.000034811863
[check_residuals] band:  27, residual l2norm:     0.000051056020
[check_residuals] band:  28, residual l2norm:     0.000051044116
[check_residuals] band:  29, residual l2norm:     0.000051060413
[check_residuals] band:  30, residual l2norm:     0.000057000494
[check_wave_functions] checking wave-functions
[check_wave_functions] OK! Wave functions are orthonormal.
[solve] average number of iterations:     1.000000
[solve] Lowest band energies
ik :  0,    -0.651080   -0.651080   -0.651080   -0.649849   -0.649849   -0.202192   -0.066901   -0.042421   -0.042421   -0.042421
checksum(rho_mag_coarse_rg):  1469.190096500180
checksum(density_matrix_aux):     5.113706860006
checksum(density_matrix_aux):     2.645702095703
checksum(rho_aug):     4.207418485118     0.000000000619
checksum(density_matrix):     7.851100543008    -0.000000000000
checksum(vha_rg):     0.000000003598
checksum(vha_pw):     7.859352028908    -0.000000000000
checksum(rho_rg): 14503.831360825878
checksum(exc): -132460.202717786800
checksum(Gvec_block_0_veff_a):   -14.271483676784
checksum(D_mtrx_val(atom_t0_i0_c0)):    -0.004398975929
checksum(D_mtrx_val(atom_t0_i1_c0)):    -0.004399133635
checksum(D_mtrx_val(atom_t0_i2_c0)):    -0.004398957287
checksum(D_mtrx_val(atom_t0_i3_c0)):    -0.004398294778
checksum(D_mtrx_val(atom_t0_i4_c0)):    -0.004402931937
checksum(D_mtrx_val(atom_t0_i5_c0)):    -0.004402463643
checksum(D_mtrx_val(atom_t0_i6_c0)):    -0.004403394137
checksum(Gvec_block_0_veff_a):    -2.025788741393
checksum(D_mtrx_val(atom_t1_i0_c0)):    -0.113831998065

Charges and magnetic moments
--------------------------------------------------------------------------------
total charge          :  42.000000

Energy
--------------------------------------------------------------------------------
valence_eval_sum          :        -4.29641743
<rho|V^{XC}>              :       -30.40212957
<rho|E^{XC}>              :       -43.85247034
<mag|B^{XC}>              :         0.00000000
<rho|V^{H}>               :       107.26096408
one-electron contribution :       -81.15525194 (Ha),      -162.31050388 (Ry)
hartree contribution      :        53.63048204
xc contribution           :       -43.85247034
ewald contribution        :       -68.41309919
PAW contribution          :         0.00000000
Total energy              :      -139.79033944 (Ha),      -279.58067887 (Ry)

band gap (eV) :         0.21758369
Efermi        :         0.25391259

iteration :   6, RMS 2.178120863999E-06, energy difference : 7.032947171410E-04

+------------------------------+
| SCF iteration   7 out of 100 |
+------------------------------+
checksum(veff_pw):    -2.030716500735     0.000000000000
checksum(veff_rg): -13683.005970054568
checksum(D_operator):    55.567398133381
checksum(Q_operator):    -7.404152794020
[solve] iterative solver tolerance:     0.000000002178
checksum(h_diag): 16680.478075272786
checksum(o_diag):  2381.966183569025
checksum(input spinor_wave_functions_0):    -5.228801496416    -0.941062409272
checksum(input phi0):    -5.228801496416    -0.941062409272
checksum(phi_0):    -5.228801496416    -0.941062409272
checksum(hphi_0):    22.300925812441     4.013787591818
checksum(subspace_mtrx):     0.808340611885    -0.000000000000
checksum(phi_0):   -57.650695884441   -10.386460210190
checksum(hphi_0):   -17.268750727632    -3.051595865213
checksum(subspace_mtrx_old):     0.808340611885     0.000000000000
checksum(subspace_mtrx):    58.094058519265     0.000000000000
[diag_pseudo_potential_davidson] step: 0, current subspace size: 62, maximum subspace size: 124
[diag_pseudo_potential_davidson] end of iterative diagonalization; n=0, k=1
[check_residuals] checking residuals
checksum(phi_0):     1.725749092603     0.309759354555
checksum(hphi_0):    -7.089959563524    -1.272429345750
[check_residuals] band:   0, residual l2norm:     0.000012251403
[check_residuals] band:   1, residual l2norm:     0.000012256487
[check_residuals] band:   2, residual l2norm:     0.000013718047
[check_residuals] band:   3, residual l2norm:     0.000012252421
[check_residuals] band:   4, residual l2norm:     0.000013282430
[check_residuals] band:   5, residual l2norm:     0.000030120637
[check_residuals] band:   6, residual l2norm:     0.000029617730
[check_residuals] band:   7, residual l2norm:     0.000006725004
[check_residuals] band:   8, residual l2norm:     0.000006727482
[check_residuals] band:   9, residual l2norm:     0.000006599533
[check_residuals] band:  10, residual l2norm:     0.000005643042
[check_residuals] band:  11, residual l2norm:     0.000005608868
[check_residuals] band:  12, residual l2norm:     0.000025516821
[check_residuals] band:  13, residual l2norm:     0.000025516847
[check_residuals] band:  14, residual l2norm:     0.000025516853
[check_residuals] band:  15, residual l2norm:     0.000010348128
[check_residuals] band:  16, residual l2norm:     0.000010348076
[check_residuals] band:  17, residual l2norm:     0.000010367143
[check_residuals] band:  18, residual l2norm:     0.000014830505
[check_residuals] band:  19, residual l2norm:     0.000014830437
[check_residuals] band:  20, residual l2norm:     0.000014834116
[check_residuals] band:  21, residual l2norm:     0.000024134349
[check_residuals] band:  22, residual l2norm:     0.000036649210
[check_residuals] band:  23, residual l2norm:     0.000036765231
[check_residuals] band:  24, residual l2norm:     0.000022052880
[check_residuals] band:  25, residual l2norm:     0.000022154915
[check_residuals] band:  26, residual l2norm:     0.000022161765
[check_residuals] band:  27, residual l2norm:     0.000026410296
[check_residuals] band:  28, residual l2norm:     0.000026535815
[check_residuals] band:  29, residual l2norm:     0.000026540036
[check_residuals] band:  30, residual l2norm:     0.000032581108
[check_wave_functions] checking wave-functions
[check_wave_functions] OK! Wave functions are orthonormal.
[solve] average number of iterations:     1.000000
[solve] Lowest band energies
ik :  0,    -0.651063   -0.651063   -0.651063   -0.649832   -0.649832   -0.202193   -0.066895   -0.042423   -0.042423   -0.042423
checksum(rho_mag_coarse_rg):  1469.189317334752
checksum(density_matrix_aux):     5.113752548787
checksum(density_matrix_aux):     2.645680145931
checksum(rho_aug):     4.207407550187     0.000000002505
checksum(density_matrix):     7.851148753014     0.000000000000
checksum(vha_rg):    -0.000000002097
checksum(vha_pw):     7.859340349405     0.000000000000
checksum(rho_rg): 14503.831360825021
checksum(exc): -132460.260278374568
checksum(Gvec_block_0_veff_a):   -14.271480639162
checksum(D_mtrx_val(atom_t0_i0_c0)):    -0.004398961056
checksum(D_mtrx_val(atom_t0_i1_c0)):    -0.004399118844
checksum(D_mtrx_val(atom_t0_i2_c0)):    -0.004398942409
checksum(D_mtrx_val(atom_t0_i3_c0)):    -0.004398301456
checksum(D_mtrx_val(atom_t0_i4_c0)):    -0.004402940950
checksum(D_mtrx_val(atom_t0_i5_c0)):    -0.004402472393
checksum(D_mtrx_val(atom_t0_i6_c0)):    -0.004403403562
checksum(Gvec_block_0_veff_a):    -2.025800280879
checksum(D_mtrx_val(atom_t1_i0_c0)):    -0.113832643852

Charges and magnetic moments
--------------------------------------------------------------------------------
total charge          :  42.000000

Energy
--------------------------------------------------------------------------------
valence_eval_sum          :        -4.29634678
<rho|V^{XC}>              :       -30.40210902
<rho|E^{XC}>              :       -43.85245292
<mag|B^{XC}>              :         0.00000000
<rho|V^{H}>               :       107.26060944
one-electron contribution :       -81.15484720 (Ha),      -162.30969440 (Ry)
hartree contribution      :        53.63030472
xc contribution           :       -43.85245292
ewald contribution        :       -68.41309919
PAW contribution          :         0.00000000
Total energy              :      -139.79009459 (Ha),      -279.58018918 (Ry)

band gap (eV) :         0.21773748
Efermi        :         0.25391147

iteration :   7, RMS 9.873321695467E-07, energy difference : 2.448441081242E-04

+------------------------------+
| SCF iteration   8 out of 100 |
+------------------------------+
checksum(veff_pw):    -2.030728079745    -0.000000000000
checksum(veff_rg): -13683.013165128526
checksum(D_operator):    55.567416138054
checksum(Q_operator):    -7.404152794020
[solve] iterative solver tolerance:     0.000000000987
checksum(h_diag): 16680.476531984903
checksum(o_diag):  2381.966183569025
checksum(input spinor_wave_functions_0):     1.725749092603     0.309759354555
checksum(input phi0):     1.725749092603     0.309759354555
checksum(phi_0):     1.725749092603     0.309759354555
checksum(hphi_0):    -7.089998596760    -1.272436352215
checksum(subspace_mtrx):     0.808212982269    -0.000000000000
checksum(phi_0):   -32.352388580398    -5.843751471301
checksum(hphi_0):   -48.054544738903    -8.640197885925
checksum(subspace_mtrx_old):     0.808212982269    -0.000000000000
checksum(subspace_mtrx):    70.920615555951    -0.000000000000
[diag_pseudo_potential_davidson] step: 0, current subspace size: 62, maximum subspace size: 124
[diag_pseudo_potential_davidson] end of iterative diagonalization; n=0, k=1
[check_residuals] checking residuals
checksum(phi_0):     9.805381195282     1.763776351677
checksum(hphi_0):   -40.636675529832    -7.309711641758
[check_residuals] band:   0, residual l2norm:     0.000005085384
[check_residuals] band:   1, residual l2norm:     0.000005087108
[check_residuals] band:   2, residual l2norm:     0.000005599227
[check_residuals] band:   3, residual l2norm:     0.000005659365
[check_residuals] band:   4, residual l2norm:     0.000005999608
[check_residuals] band:   5, residual l2norm:     0.000020843632
[check_residuals] band:   6, residual l2norm:     0.000014116151
[check_residuals] band:   7, residual l2norm:     0.000002761550
[check_residuals] band:   8, residual l2norm:     0.000002763194
[check_residuals] band:   9, residual l2norm:     0.000002826512
[check_residuals] band:  10, residual l2norm:     0.000002211964
[check_residuals] band:  11, residual l2norm:     0.000002233412
[check_residuals] band:  12, residual l2norm:     0.000010239651
[check_residuals] band:  13, residual l2norm:     0.000010239699
[check_residuals] band:  14, residual l2norm:     0.000010239705
[check_residuals] band:  15, residual l2norm:     0.000004516244
[check_residuals] band:  16, residual l2norm:     0.000004516541
[check_residuals] band:  17, residual l2norm:     0.000004526295
[check_residuals] band:  18, residual l2norm:     0.000002698664
[check_residuals] band:  19, residual l2norm:     0.000002700025
[check_residuals] band:  20, residual l2norm:     0.000002705960
[check_residuals] band:  21, residual l2norm:     0.000009750637
[check_residuals] band:  22, residual l2norm:     0.000015740220
[check_residuals] band:  23, residual l2norm:     0.000015744306
[check_residuals] band:  24, residual l2norm:     0.000006414190
[check_residuals] band:  25, residual l2norm:     0.000006407801
[check_residuals] band:  26, residual l2norm:     0.000006408341
[check_residuals] band:  27, residual l2norm:     0.000009330527
[check_residuals] band:  28, residual l2norm:     0.000009318637
[check_residuals] band:  29, residual l2norm:     0.000009320405
[check_residuals] band:  30, residual l2norm:     0.000024043464
[check_wave_functions] checking wave-functions
[check_wave_functions] OK! Wave functions are orthonormal.
[solve] average number of iterations:     1.000000
[solve] Lowest band energies
ik :  0,    -0.651079   -0.651079   -0.651079   -0.649848   -0.649848   -0.202194   -0.066900   -0.042424   -0.042424   -0.042424
checksum(rho_mag_coarse_rg):  1469.187752810036
checksum(density_matrix_aux):     5.113749194001
checksum(density_matrix_aux):     2.645644847240
checksum(rho_aug):     4.207421795994     0.000000000429
checksum(density_matrix):     7.851108165842    -0.000000000000
checksum(vha_rg):     0.000000000866
checksum(vha_pw):     7.859337659160    -0.000000000000
checksum(rho_rg): 14503.831360828446
checksum(exc): -132460.262497174583
checksum(Gvec_block_0_veff_a):   -14.271475002662
checksum(D_mtrx_val(atom_t0_i0_c0)):    -0.004398957500
checksum(D_mtrx_val(atom_t0_i1_c0)):    -0.004399115267
checksum(D_mtrx_val(atom_t0_i2_c0)):    -0.004398938860
checksum(D_mtrx_val(atom_t0_i3_c0)):    -0.004398299386
checksum(D_mtrx_val(atom_t0_i4_c0)):    -0.004402939990
checksum(D_mtrx_val(atom_t0_i5_c0)):    -0.004402471296
checksum(D_mtrx_val(atom_t0_i6_c0)):    -0.004403402802
checksum(Gvec_block_0_veff_a):    -2.025803049223
checksum(D_mtrx_val(atom_t1_i0_c0)):    -0.113832927972

Charges and magnetic moments
--------------------------------------------------------------------------------
total charge          :  42.000000

Energy
--------------------------------------------------------------------------------
valence_eval_sum          :        -4.29652098
<rho|V^{XC}>              :       -30.40211137
<rho|E^{XC}>              :       -43.85245582
<mag|B^{XC}>              :         0.00000000
<rho|V^{H}>               :       107.26044210
one-electron contribution :       -81.15485171 (Ha),      -162.30970342 (Ry)
hartree contribution      :        53.63022105
xc contribution           :       -43.85245582
ewald contribution        :       -68.41309919
PAW contribution          :         0.00000000
Total energy              :      -139.79018567 (Ha),      -279.58037135 (Ry)

band gap (eV) :         0.21778980
Efermi        :         0.25391220

iteration :   8, RMS 3.853805056662E-07, energy difference : -9.108062590713E-05

+------------------------------+
| SCF iteration   9 out of 100 |
+------------------------------+
checksum(veff_pw):    -2.030730879074    -0.000000000000
checksum(veff_rg): -13683.013442477473
checksum(D_operator):    55.567426030970
checksum(Q_operator):    -7.404152794020
[solve] iterative solver tolerance:     0.000000000385
checksum(h_diag): 16680.476001230465
checksum(o_diag):  2381.966183569025
checksum(input spinor_wave_functions_0):     9.805381195282     1.763776351677
checksum(input phi0):     9.805381195282     1.763776351677
checksum(phi_0):     9.805381195282     1.763776351677
checksum(hphi_0):   -40.636727024146    -7.309720904440
checksum(subspace_mtrx):     0.808147170652    -0.000000000000
checksum(phi_0):    -9.538563034136    -1.836644138212
checksum(hphi_0):     5.486411062810     1.026937575210
checksum(subspace_mtrx_old):     0.808147170652    -0.000000000000
checksum(subspace_mtrx):    65.914962671951    -0.000000000000
[diag_pseudo_potential_davidson] step: 0, current subspace size: 62, maximum subspace size: 124
[diag_pseudo_potential_davidson] end of iterative diagonalization; n=0, k=1
[check_residuals] checking residuals
checksum(phi_0):     5.136640080707     0.924088094863
checksum(hphi_0):   -21.972659330274    -3.952921299235
[check_residuals] band:   0, residual l2norm:     0.000005515185
[check_residuals] band:   1, residual l2norm:     0.000005517124
[check_residuals] band:   2, residual l2norm:     0.000006152192
[check_residuals] band:   3, residual l2norm:     0.000006077054
[check_residuals] band:   4, residual l2norm:     0.000006511032
[check_residuals] band:   5, residual l2norm:     0.000013206955
[check_residuals] band:   6, residual l2norm:     0.000008204857
[check_residuals] band:   7, residual l2norm:     0.000002076013
[check_residuals] band:   8, residual l2norm:     0.000002077968
[check_residuals] band:   9, residual l2norm:     0.000002040163
[check_residuals] band:  10, residual l2norm:     0.000001604061
[check_residuals] band:  11, residual l2norm:     0.000001588373
[check_residuals] band:  12, residual l2norm:     0.000006166050
[check_residuals] band:  13, residual l2norm:     0.000006166036
[check_residuals] band:  14, residual l2norm:     0.000006166037
[check_residuals] band:  15, residual l2norm:     0.000001590947
[check_residuals] band:  16, residual l2norm:     0.000001591187
[check_residuals] band:  17, residual l2norm:     0.000001620068
[check_residuals] band:  18, residual l2norm:     0.000001333439
[check_residuals] band:  19, residual l2norm:     0.000001334273
[check_residuals] band:  20, residual l2norm:     0.000001328975
[check_residuals] band:  21, residual l2norm:     0.000005090315
[check_residuals] band:  22, residual l2norm:     0.000011174956
[check_residuals] band:  23, residual l2norm:     0.000011213305
[check_residuals] band:  24, residual l2norm:     0.000003372118
[check_residuals] band:  25, residual l2norm:     0.000003374793
[check_residuals] band:  26, residual l2norm:     0.000003408949
[check_residuals] band:  27, residual l2norm:     0.000005311452
[check_residuals] band:  28, residual l2norm:     0.000005313407
[check_residuals] band:  29, residual l2norm:     0.000005297910
[check_residuals] band:  30, residual l2norm:     0.000013825032
[check_wave_functions] checking wave-functions
[check_wave_functions] OK! Wave functions are orthonormal.
[solve] average number of iterations:     1.000000
[solve] Lowest band energies
ik :  0,    -0.651088   -0.651088   -0.651088   -0.649856   -0.649856   -0.202195   -0.066903   -0.042424   -0.042424   -0.042424
checksum(rho_mag_coarse_rg):  1469.187728250166
checksum(density_matrix_aux):     5.113734074782
checksum(density_matrix_aux):     2.645658615577
checksum(rho_aug):     4.207418616950    -0.000000001853
checksum(density_matrix):     7.851101596424    -0.000000000000
checksum(vha_rg):    -0.000000003411
checksum(vha_pw):     7.859335730172    -0.000000000000
checksum(rho_rg): 14503.831360825061
checksum(exc): -132460.296122834261
checksum(Gvec_block_0_veff_a):   -14.271478629970
checksum(D_mtrx_val(atom_t0_i0_c0)):    -0.004398959526
checksum(D_mtrx_val(atom_t0_i1_c0)):    -0.004399117248
checksum(D_mtrx_val(atom_t0_i2_c0)):    -0.004398940894
checksum(D_mtrx_val(atom_t0_i3_c0)):    -0.004398300365
checksum(D_mtrx_val(atom_t0_i4_c0)):    -0.004402940691
checksum(D_mtrx_val(atom_t0_i5_c0)):    -0.004402472042
checksum(D_mtrx_val(atom_t0_i6_c0)):    -0.004403403460
checksum(Gvec_block_0_veff_a):    -2.025804933845
checksum(D_mtrx_val(atom_t1_i0_c0)):    -0.113832986463

Charges and magnetic moments
--------------------------------------------------------------------------------
total charge          :  42.000000

Energy
--------------------------------------------------------------------------------
valence_eval_sum          :        -4.29660410
<rho|V^{XC}>              :       -30.40210081
<rho|E^{XC}>              :       -43.85244676
<mag|B^{XC}>              :         0.00000000
<rho|V^{H}>               :       107.26039895
one-electron contribution :       -81.15490224 (Ha),      -162.30980447 (Ry)
hartree contribution      :        53.63019948
xc contribution           :       -43.85244676
ewald contribution        :       -68.41309919
PAW contribution          :         0.00000000
Total energy              :      -139.79024871 (Ha),      -279.58049742 (Ry)

band gap (eV) :         0.21780858
Efermi        :         0.25391251

iteration :   9, RMS 2.930852747251E-07, energy difference : -6.303893104587E-05

+------------------------------+
| SCF iteration  10 out of 100 |
+------------------------------+
checksum(veff_pw):    -2.030732786552     0.000000000000
checksum(veff_rg): -13683.017645685892
checksum(D_operator):    55.567429830390
checksum(Q_operator):    -7.404152794020
[solve] iterative solver tolerance:     0.000000000193
checksum(h_diag): 16680.475677143466
checksum(o_diag):  2381.966183569025
checksum(input spinor_wave_functions_0):     5.136640080707     0.924088094863
checksum(input phi0):     5.136640080707     0.924088094863
checksum(phi_0):     5.136640080707     0.924088094863
checksum(hphi_0):   -21.972676574100    -3.952924401422
checksum(subspace_mtrx):     0.808149286068     0.000000000000
checksum(phi_0):   -52.769704487467    -9.462556140481
checksum(hphi_0):   -62.186090220605   -11.161932821813
checksum(subspace_mtrx_old):     0.808149286068     0.000000000000
checksum(subspace_mtrx):    68.485288542606    -0.000000000000
[diag_pseudo_potential_davidson] step: 0, current subspace size: 62, maximum subspace size: 124
[diag_pseudo_potential_davidson] end of iterative diagonalization; n=0, k=1
[check_residuals] checking residuals
checksum(phi_0):    -0.558471353563    -0.100587080537
checksum(hphi_0):     3.638775836419     0.655144687824
[check_residuals] band:   0, residual l2norm:     0.000002265972
[check_residuals] band:   1, residual l2norm:     0.000002265518
[check_residuals] band:   2, residual l2norm:     0.000002448304
[check_residuals] band:   3, residual l2norm:     0.000002609547
[check_residuals] band:   4, residual l2norm:     0.000002738438
[check_residuals] band:   5, residual l2norm:     0.000008863259
[check_residuals] band:   6, residual l2norm:     0.000004317519
[check_residuals] band:   7, residual l2norm:     0.000000906022
[check_residuals] band:   8, residual l2norm:     0.000000906795
[check_residuals] band:   9, residual l2norm:     0.000001025481
[check_residuals] band:  10, residual l2norm:     0.000000815413
[check_residuals] band:  11, residual l2norm:     0.000000863641
[check_residuals] band:  12, residual l2norm:     0.000001985607
[check_residuals] band:  13, residual l2norm:     0.000001985627
[check_residuals] band:  14, residual l2norm:     0.000001985623
[check_residuals] band:  15, residual l2norm:     0.000000724521
[check_residuals] band:  16, residual l2norm:     0.000000724494
[check_residuals] band:  17, residual l2norm:     0.000000727699
[check_residuals] band:  18, residual l2norm:     0.000000479798
[check_residuals] band:  19, residual l2norm:     0.000000480333
[check_residuals] band:  20, residual l2norm:     0.000000483063
[check_residuals] band:  21, residual l2norm:     0.000003330318
[check_residuals] band:  22, residual l2norm:     0.000007376913
[check_residuals] band:  23, residual l2norm:     0.000007366585
[check_residuals] band:  24, residual l2norm:     0.000002126863
[check_residuals] band:  25, residual l2norm:     0.000002128015
[check_residuals] band:  26, residual l2norm:     0.000002143855
[check_residuals] band:  27, residual l2norm:     0.000003533080
[check_residuals] band:  28, residual l2norm:     0.000003533803
[check_residuals] band:  29, residual l2norm:     0.000003542872
[check_residuals] band:  30, residual l2norm:     0.000012082178
[check_wave_functions] checking wave-functions
[check_wave_functions] OK! Wave functions are orthonormal.
[solve] average number of iterations:     1.000000
[solve] Lowest band energies
ik :  0,    -0.651089   -0.651089   -0.651089   -0.649858   -0.649858   -0.202195   -0.066903   -0.042424   -0.042424   -0.042424
checksum(rho_mag_coarse_rg):  1469.187110809738
checksum(density_matrix_aux):     5.113729218829
checksum(density_matrix_aux):     2.645643488492
checksum(rho_aug):     4.207424381157    -0.000000005425
checksum(density_matrix):     7.851076661604    -0.000000000000
checksum(vha_rg):     0.000000000675
checksum(vha_pw):     7.859336286464     0.000000000000
checksum(rho_rg): 14503.831360826976
checksum(exc): -132460.298227909283
checksum(Gvec_block_0_veff_a):   -14.271479143817
checksum(D_mtrx_val(atom_t0_i0_c0)):    -0.004398959116
checksum(D_mtrx_val(atom_t0_i1_c0)):    -0.004399116829
checksum(D_mtrx_val(atom_t0_i2_c0)):    -0.004398940484
checksum(D_mtrx_val(atom_t0_i3_c0)):    -0.004398301105
checksum(D_mtrx_val(atom_t0_i4_c0)):    -0.004402941304
checksum(D_mtrx_val(atom_t0_i5_c0)):    -0.004402472666
checksum(D_mtrx_val(atom_t0_i6_c0)):    -0.004403404066
checksum(Gvec_block_0_veff_a):    -2.025804405043
checksum(D_mtrx_val(atom_t1_i0_c0)):    -0.113832973406

Charges and magnetic moments
--------------------------------------------------------------------------------
total charge          :  42.000000

Energy
--------------------------------------------------------------------------------
valence_eval_sum          :        -4.29662417
<rho|V^{XC}>              :       -30.40210107
<rho|E^{XC}>              :       -43.85244711
<mag|B^{XC}>              :         0.00000000
<rho|V^{H}>               :       107.26039925
one-electron contribution :       -81.15492235 (Ha),      -162.30984471 (Ry)
hartree contribution      :        53.63019962
xc contribution           :       -43.85244711
ewald contribution        :       -68.41309919
PAW contribution          :         0.00000000
Total energy              :      -139.79026903 (Ha),      -279.58053807 (Ry)

band gap (eV) :         0.21780571
Efermi        :         0.25391210

iteration :  10, RMS 1.016462334870E-07, energy difference : -2.032149899378E-05

+------------------------------+
| SCF iteration  11 out of 100 |
+------------------------------+
checksum(veff_pw):    -2.030732268900    -0.000000000000
checksum(veff_rg): -13683.017908819409
checksum(D_operator):    55.567430701416
checksum(Q_operator):    -7.404152794020
[solve] iterative solver tolerance:     0.000000000096
checksum(h_diag): 16680.475686184829
checksum(o_diag):  2381.966183569025
checksum(input spinor_wave_functions_0):    -0.558471353563    -0.100587080537
checksum(input phi0):    -0.558471353563    -0.100587080537
checksum(phi_0):    -0.558471353563    -0.100587080537
checksum(hphi_0):     3.638775023627     0.655144541475
checksum(subspace_mtrx):     0.808148885173     0.000000000000
checksum(phi_0):     5.782868555658     1.026149684943
checksum(hphi_0):    -9.383614149408    -1.743264185767
checksum(subspace_mtrx_old):     0.808148885173    -0.000000000000
checksum(subspace_mtrx):    46.727698315740    -0.000000000000
[diag_pseudo_potential_davidson] step: 0, current subspace size: 52, maximum subspace size: 124
[diag_pseudo_potential_davidson] end of iterative diagonalization; n=0, k=1
[check_residuals] checking residuals
checksum(phi_0):    -1.815508517146    -0.326409117832
checksum(hphi_0):     7.420389677076     1.334103507862
[check_residuals] band:   0, residual l2norm:     0.000002328855
[check_residuals] band:   1, residual l2norm:     0.000002328230
[check_residuals] band:   2, residual l2norm:     0.000002541191
[check_residuals] band:   3, residual l2norm:     0.000002796176
[check_residuals] band:   4, residual l2norm:     0.000002954475
[check_residuals] band:   5, residual l2norm:     0.000006068600
[check_residuals] band:   6, residual l2norm:     0.000002589272
[check_residuals] band:   7, residual l2norm:     0.000000904336
[check_residuals] band:   8, residual l2norm:     0.000000904709
[check_residuals] band:   9, residual l2norm:     0.000000814736
[check_residuals] band:  10, residual l2norm:     0.000000780470
[check_residuals] band:  11, residual l2norm:     0.000000793152
[check_residuals] band:  12, residual l2norm:     0.000001144833
[check_residuals] band:  13, residual l2norm:     0.000001144841
[check_residuals] band:  14, residual l2norm:     0.000001144837
[check_residuals] band:  15, residual l2norm:     0.000000705313
[check_residuals] band:  16, residual l2norm:     0.000000702535
[check_residuals] band:  17, residual l2norm:     0.000000702652
[check_residuals] band:  18, residual l2norm:     0.000000448620
[check_residuals] band:  19, residual l2norm:     0.000000448709
[check_residuals] band:  20, residual l2norm:     0.000000455073
[check_residuals] band:  21, residual l2norm:     0.000001984509
[check_residuals] band:  22, residual l2norm:     0.000004106696
[check_residuals] band:  23, residual l2norm:     0.000004212828
[check_residuals] band:  24, residual l2norm:     0.000000940660
[check_residuals] band:  25, residual l2norm:     0.000000941616
[check_residuals] band:  26, residual l2norm:     0.000001018438
[check_residuals] band:  27, residual l2norm:     0.000001799988
[check_residuals] band:  28, residual l2norm:     0.000001800952
[check_residuals] band:  29, residual l2norm:     0.000001818774
[check_residuals] band:  30, residual l2norm:     0.000007065558
[check_wave_functions] checking wave-functions
[check_wave_functions] OK! Wave functions are orthonormal.
[solve] average number of iterations:     1.000000
[solve] Lowest band energies
ik :  0,    -0.651088   -0.651088   -0.651088   -0.649857   -0.649857   -0.202195   -0.066903   -0.042424   -0.042424   -0.042424
checksum(rho_mag_coarse_rg):  1469.187121633823
checksum(density_matrix_aux):     5.113725802622
checksum(density_matrix_aux):     2.645647072158
checksum(rho_aug):     4.207422071628     0.000000002738
checksum(density_matrix):     7.851076946074    -0.000000000000
checksum(vha_rg):    -0.000000000768
checksum(vha_pw):     7.859336122690    -0.000000000000
checksum(rho_rg): 14503.831360824479
checksum(exc): -132460.298079636763
checksum(Gvec_block_0_veff_a):   -14.271479586886
checksum(D_mtrx_val(atom_t0_i0_c0)):    -0.004398959408
checksum(D_mtrx_val(atom_t0_i1_c0)):    -0.004399117123
checksum(D_mtrx_val(atom_t0_i2_c0)):    -0.004398940775
checksum(D_mtrx_val(atom_t0_i3_c0)):    -0.004398301263
checksum(D_mtrx_val(atom_t0_i4_c0)):    -0.004402941363
checksum(D_mtrx_val(atom_t0_i5_c0)):    -0.004402472736
checksum(D_mtrx_val(atom_t0_i6_c0)):    -0.004403404109
checksum(Gvec_block_0_veff_a):    -2.025804553125
checksum(D_mtrx_val(atom_t1_i0_c0)):    -0.113832969280

Charges and magnetic moments
--------------------------------------------------------------------------------
total charge          :  42.000000

Energy
--------------------------------------------------------------------------------
valence_eval_sum          :        -4.29662393
<rho|V^{XC}>              :       -30.40210011
<rho|E^{XC}>              :       -43.85244618
<mag|B^{XC}>              :         0.00000000
<rho|V^{H}>               :       107.26040305
one-electron contribution :       -81.15492687 (Ha),      -162.30985374 (Ry)
hartree contribution      :        53.63020152
xc contribution           :       -43.85244618
ewald contribution        :       -68.41309919
PAW contribution          :         0.00000000
Total energy              :      -139.79027072 (Ha),      -279.58054144 (Ry)

band gap (eV) :         0.21780533
Efermi        :         0.25391200

iteration :  11, RMS 5.732197222209E-08, energy difference : -1.685891845682E-06

+------------------------------+
| SCF iteration  12 out of 100 |
+------------------------------+
checksum(veff_pw):    -2.030732416427     0.000000000000
checksum(veff_rg): -13683.017890286761
checksum(D_operator):    55.567430380295
checksum(Q_operator):    -7.404152794020
[solve] iterative solver tolerance:     0.000000000048
checksum(h_diag): 16680.475694078457
checksum(o_diag):  2381.966183569025
checksum(input spinor_wave_functions_0):    -1.815508517146    -0.326409117832
checksum(input phi0):    -1.815508517146    -0.326409117832
checksum(phi_0):    -1.815508517146    -0.326409117832
checksum(hphi_0):     7.420390160222     1.334103594726
checksum(subspace_mtrx):     0.808149553922    -0.000000000000
checksum(phi_0):   -33.382320767446    -5.987692044027
checksum(hphi_0):   -28.082998727846    -5.047446234741
checksum(subspace_mtrx_old):     0.808149553922    -0.000000000000
checksum(subspace_mtrx):    42.599391765877     0.000000000000
[diag_pseudo_potential_davidson] step: 0, current subspace size: 51, maximum subspace size: 124
[diag_pseudo_potential_davidson] end of iterative diagonalization; n=0, k=1
[check_residuals] checking residuals
checksum(phi_0):    -6.393437542322    -1.150141695491
checksum(hphi_0):    25.754118177759     4.632955633170
[check_residuals] band:   0, residual l2norm:     0.000001181062
[check_residuals] band:   1, residual l2norm:     0.000001180760
[check_residuals] band:   2, residual l2norm:     0.000001255422
[check_residuals] band:   3, residual l2norm:     0.000001362010
[check_residuals] band:   4, residual l2norm:     0.000001405398
[check_residuals] band:   5, residual l2norm:     0.000004029323
[check_residuals] band:   6, residual l2norm:     0.000001466590
[check_residuals] band:   7, residual l2norm:     0.000000603975
[check_residuals] band:   8, residual l2norm:     0.000000604363
[check_residuals] band:   9, residual l2norm:     0.000000592471
[check_residuals] band:  10, residual l2norm:     0.000000504251
[check_residuals] band:  11, residual l2norm:     0.000000561801
[check_residuals] band:  12, residual l2norm:     0.000000418739
[check_residuals] band:  13, residual l2norm:     0.000000418741
[check_residuals] band:  14, residual l2norm:     0.000000418734
[check_residuals] band:  15, residual l2norm:     0.000000703208
[check_residuals] band:  16, residual l2norm:     0.000000696166
[check_residuals] band:  17, residual l2norm:     0.000000696170
[check_residuals] band:  18, residual l2norm:     0.000000474847
[check_residuals] band:  19, residual l2norm:     0.000000475000
[check_residuals] band:  20, residual l2norm:     0.000000477808
[check_residuals] band:  21, residual l2norm:     0.000001394849
[check_residuals] band:  22, residual l2norm:     0.000003182173
[check_residuals] band:  23, residual l2norm:     0.000003226526
[check_residuals] band:  24, residual l2norm:     0.000000715842
[check_residuals] band:  25, residual l2norm:     0.000000716272
[check_residuals] band:  26, residual l2norm:     0.000000758814
[check_residuals] band:  27, residual l2norm:     0.000001382571
[check_residuals] band:  28, residual l2norm:     0.000001383314
[check_residuals] band:  29, residual l2norm:     0.000001406039
[check_residuals] band:  30, residual l2norm:     0.000006937357
[check_wave_functions] checking wave-functions
[check_wave_functions] OK! Wave functions are orthonormal.
[solve] average number of iterations:     1.000000
[solve] Lowest band energies
ik :  0,    -0.651088   -0.651088   -0.651088   -0.649857   -0.649857   -0.202195   -0.066903   -0.042424   -0.042424   -0.042424
checksum(rho_mag_coarse_rg):  1469.186869381977
checksum(density_matrix_aux):     5.113724502672
checksum(density_matrix_aux):     2.645640836008
checksum(rho_aug):     4.207424335092     0.000000000362
checksum(density_matrix):     7.851068352022     0.000000000000
checksum(vha_rg):    -0.000000002852
checksum(vha_pw):     7.859336389524    -0.000000000000
checksum(rho_rg): 14503.831360826187
checksum(exc): -132460.300208748668
checksum(Gvec_block_0_veff_a):   -14.271479819023
checksum(D_mtrx_val(atom_t0_i0_c0)):    -0.004398959387
checksum(D_mtrx_val(atom_t0_i1_c0)):    -0.004399117100
checksum(D_mtrx_val(atom_t0_i2_c0)):    -0.004398940754
checksum(D_mtrx_val(atom_t0_i3_c0)):    -0.004398301451
checksum(D_mtrx_val(atom_t0_i4_c0)):    -0.004402941508
checksum(D_mtrx_val(atom_t0_i5_c0)):    -0.004402472886
checksum(D_mtrx_val(atom_t0_i6_c0)):    -0.004403404247
checksum(Gvec_block_0_veff_a):    -2.025804298031
checksum(D_mtrx_val(atom_t1_i0_c0)):    -0.113832959644

Charges and magnetic moments
--------------------------------------------------------------------------------
total charge          :  42.000000

Energy
--------------------------------------------------------------------------------
valence_eval_sum          :        -4.29662200
<rho|V^{XC}>              :       -30.40210029
<rho|E^{XC}>              :       -43.85244637
<mag|B^{XC}>              :         0.00000000
<rho|V^{H}>               :       107.26040620
one-electron contribution :       -81.15492792 (Ha),      -162.30985583 (Ry)
hartree contribution      :        53.63020310
xc contribution           :       -43.85244637
ewald contribution        :       -68.41309919
PAW contribution          :         0.00000000
Total energy              :      -139.79027037 (Ha),      -279.58054075 (Ry)

band gap (eV) :         0.21780428
Efermi        :         0.25391200

iteration :  12, RMS 4.902065371766E-08, energy difference : 3.462146480615E-07

+------------------------------+
| SCF iteration  13 out of 100 |
+------------------------------+
checksum(veff_pw):    -2.030732165090     0.000000000000
checksum(veff_rg): -13683.018156424272
checksum(D_operator):    55.567430451163
checksum(Q_operator):    -7.404152794020
[solve] iterative solver tolerance:     0.000000000024
checksum(h_diag): 16680.475698056714
checksum(o_diag):  2381.966183569025
checksum(input spinor_wave_functions_0):    -6.393437542322    -1.150141695491
checksum(input phi0):    -6.393437542322    -1.150141695491
checksum(phi_0):    -6.393437542322    -1.150141695491
checksum(hphi_0):    25.754115159661     4.632955090235
checksum(subspace_mtrx):     0.808150421137     0.000000000000
checksum(phi_0):   -23.377852874301    -4.193390809111
checksum(hphi_0):   -25.250244205705    -4.515712435506
checksum(subspace_mtrx_old):     0.808150421137     0.000000000000
checksum(subspace_mtrx):    33.464858530585     0.000000000000
[diag_pseudo_potential_davidson] step: 0, current subspace size: 45, maximum subspace size: 124
checksum(phi_0):     4.167973719686     0.749510639270
checksum(hphi_0):     0.123612170189     0.021761469496
checksum(subspace_mtrx_old):    33.464858530585     0.000000000000
checksum(subspace_mtrx):    38.915257846242     0.000000000000
[diag_pseudo_potential_davidson] step: 1, current subspace size: 46, maximum subspace size: 124
checksum(phi_0):    17.092741537988     3.072985150178
checksum(hphi_0):    13.324126166757     2.395514535572
checksum(subspace_mtrx_old):    38.915257846242     0.000000000000
checksum(subspace_mtrx):    43.199895781227     0.000000000000
[diag_pseudo_potential_davidson] step: 2, current subspace size: 47, maximum subspace size: 124
[diag_pseudo_potential_davidson] end of iterative diagonalization; n=0, k=3
[check_residuals] checking residuals
checksum(phi_0):     5.225262743009     0.945982746409
checksum(hphi_0):   -22.298957812957    -4.037691941800
[check_residuals] band:   0, residual l2norm:     0.000001139647
[check_residuals] band:   1, residual l2norm:     0.000001140097
[check_residuals] band:   2, residual l2norm:     0.000001224467
[check_residuals] band:   3, residual l2norm:     0.000001351152
[check_residuals] band:   4, residual l2norm:     0.000001408205
[check_residuals] band:   5, residual l2norm:     0.000002872345
[check_residuals] band:   6, residual l2norm:     0.000000689824
[check_residuals] band:   7, residual l2norm:     0.000000572458
[check_residuals] band:   8, residual l2norm:     0.000000572169
[check_residuals] band:   9, residual l2norm:     0.000000555086
[check_residuals] band:  10, residual l2norm:     0.000000534737
[check_residuals] band:  11, residual l2norm:     0.000000594288
[check_residuals] band:  12, residual l2norm:     0.000000403034
[check_residuals] band:  13, residual l2norm:     0.000000403038
[check_residuals] band:  14, residual l2norm:     0.000000403038
[check_residuals] band:  15, residual l2norm:     0.000000718572
[check_residuals] band:  16, residual l2norm:     0.000000710287
[check_residuals] band:  17, residual l2norm:     0.000000710417
[check_residuals] band:  18, residual l2norm:     0.000000483115
[check_residuals] band:  19, residual l2norm:     0.000000483124
[check_residuals] band:  20, residual l2norm:     0.000000487939
[check_residuals] band:  21, residual l2norm:     0.000000806412
[check_residuals] band:  22, residual l2norm:     0.000001835654
[check_residuals] band:  23, residual l2norm:     0.000001896480
[check_residuals] band:  24, residual l2norm:     0.000000360648
[check_residuals] band:  25, residual l2norm:     0.000000360738
[check_residuals] band:  26, residual l2norm:     0.000000411457
[check_residuals] band:  27, residual l2norm:     0.000000704044
[check_residuals] band:  28, residual l2norm:     0.000000704535
[check_residuals] band:  29, residual l2norm:     0.000000726677
[check_residuals] band:  30, residual l2norm:     0.000000927548
[check_wave_functions] checking wave-functions
[check_wave_functions] OK! Wave functions are orthonormal.
[solve] average number of iterations:     3.000000
[solve] Lowest band energies
ik :  0,    -0.651088   -0.651088   -0.651088   -0.649857   -0.649857   -0.202195   -0.066903   -0.042424   -0.042424   -0.042424
checksum(rho_mag_coarse_rg):  1469.186886469981
checksum(density_matrix_aux):     5.113723192145
checksum(density_matrix_aux):     2.645642686294
checksum(rho_aug):     4.207423046474     0.000000000210
checksum(density_matrix):     7.851069348700    -0.000000000000
checksum(vha_rg):     0.000000003077
checksum(vha_pw):     7.859336288011    -0.000000000000
checksum(rho_rg): 14503.831360824943
checksum(exc): -132460.300762773462
checksum(Gvec_block_0_veff_a):   -14.271479920565
checksum(D_mtrx_val(atom_t0_i0_c0)):    -0.004398959445
checksum(D_mtrx_val(atom_t0_i1_c0)):    -0.004399117158
checksum(D_mtrx_val(atom_t0_i2_c0)):    -0.004398940813
checksum(D_mtrx_val(atom_t0_i3_c0)):    -0.004398301462
checksum(D_mtrx_val(atom_t0_i4_c0)):    -0.004402941530
checksum(D_mtrx_val(atom_t0_i5_c0)):    -0.004402472907
checksum(D_mtrx_val(atom_t0_i6_c0)):    -0.004403404270
checksum(Gvec_block_0_veff_a):    -2.025804396145
checksum(D_mtrx_val(atom_t1_i0_c0)):    -0.113832963110

Charges and magnetic moments
--------------------------------------------------------------------------------
total charge          :  42.000000

Energy
--------------------------------------------------------------------------------
valence_eval_sum          :        -4.29662042
<rho|V^{XC}>              :       -30.40209994
<rho|E^{XC}>              :       -43.85244605
<mag|B^{XC}>              :         0.00000000
<rho|V^{H}>               :       107.26040438
one-electron contribution :       -81.15492485 (Ha),      -162.30984970 (Ry)
hartree contribution      :        53.63020219
xc contribution           :       -43.85244605
ewald contribution        :       -68.41309919
PAW contribution          :         0.00000000
Total energy              :      -139.79026791 (Ha),      -279.58053581 (Ry)

band gap (eV) :         0.21780374
Efermi        :         0.25391194

iteration :  13, RMS 1.917720539529E-08, energy difference : 2.467388185323E-06

+------------------------------+
| SCF iteration  14 out of 100 |
+------------------------------+
checksum(veff_pw):    -2.030732264145    -0.000000000000
checksum(veff_rg): -13683.018225678608
checksum(D_operator):    55.567430559232
checksum(Q_operator):    -7.404152794020
[solve] iterative solver tolerance:     0.000000000012
checksum(h_diag): 16680.475688029670
checksum(o_diag):  2381.966183569025
checksum(input spinor_wave_functions_0):     5.225262743009     0.945982746409
checksum(input phi0):     5.225262743009     0.945982746409
checksum(phi_0):     5.225262743009     0.945982746409
checksum(hphi_0):   -22.298958788755    -4.037692118474
checksum(subspace_mtrx):     0.808150069381     0.000000000000
checksum(phi_0):    -0.709044857449    -0.168361387979
checksum(hphi_0):    -2.501689758977    -0.495708488983
checksum(subspace_mtrx_old):     0.808150069381     0.000000000000
checksum(subspace_mtrx):    18.094292461550     0.000000000000
[diag_pseudo_potential_davidson] step: 0, current subspace size: 39, maximum subspace size: 124
[diag_pseudo_potential_davidson] end of iterative diagonalization; n=0, k=1
[check_residuals] checking residuals
checksum(phi_0):     4.102316250170     3.373033389649
checksum(hphi_0):   -17.493018902264   -14.410826236702
[check_residuals] band:   0, residual l2norm:     0.000000639768
[check_residuals] band:   1, residual l2norm:     0.000000639686
[check_residuals] band:   2, residual l2norm:     0.000000665509
[check_residuals] band:   3, residual l2norm:     0.000000727674
[check_residuals] band:   4, residual l2norm:     0.000000738819
[check_residuals] band:   5, residual l2norm:     0.000001844747
[check_residuals] band:   6, residual l2norm:     0.000000647281
[check_residuals] band:   7, residual l2norm:     0.000000478862
[check_residuals] band:   8, residual l2norm:     0.000000479029
[check_residuals] band:   9, residual l2norm:     0.000000475389
[check_residuals] band:  10, residual l2norm:     0.000000433249
[check_residuals] band:  11, residual l2norm:     0.000000515397
[check_residuals] band:  12, residual l2norm:     0.000000402660
[check_residuals] band:  13, residual l2norm:     0.000000402662
[check_residuals] band:  14, residual l2norm:     0.000000402656
[check_residuals] band:  15, residual l2norm:     0.000000712651
[check_residuals] band:  16, residual l2norm:     0.000000705297
[check_residuals] band:  17, residual l2norm:     0.000000705399
[check_residuals] band:  18, residual l2norm:     0.000000482859
[check_residuals] band:  19, residual l2norm:     0.000000482893
[check_residuals] band:  20, residual l2norm:     0.000000487130
[check_residuals] band:  21, residual l2norm:     0.000000647282
[check_residuals] band:  22, residual l2norm:     0.000001432085
[check_residuals] band:  23, residual l2norm:     0.000001461619
[check_residuals] band:  24, residual l2norm:     0.000000362803
[check_residuals] band:  25, residual l2norm:     0.000000362870
[check_residuals] band:  26, residual l2norm:     0.000000412193
[check_residuals] band:  27, residual l2norm:     0.000000626987
[check_residuals] band:  28, residual l2norm:     0.000000627461
[check_residuals] band:  29, residual l2norm:     0.000000638980
[check_residuals] band:  30, residual l2norm:     0.000000922612
[check_wave_functions] checking wave-functions
[check_wave_functions] OK! Wave functions are orthonormal.
[solve] average number of iterations:     1.000000
[solve] Lowest band energies
ik :  0,    -0.651088   -0.651088   -0.651088   -0.649857   -0.649857   -0.202195   -0.066903   -0.042424   -0.042424   -0.042424
checksum(rho_mag_coarse_rg):  1469.186779094038
checksum(density_matrix_aux):     5.113722733099
checksum(density_matrix_aux):     2.645640256123
checksum(rho_aug):     4.207424166771     0.000000000046
checksum(density_matrix):     7.851065861195     0.000000000000
checksum(vha_rg):    -0.000000001594
checksum(vha_pw):     7.859336416664     0.000000000000
checksum(rho_rg): 14503.831360824897
checksum(exc): -132460.299997209077
checksum(Gvec_block_0_veff_a):   -14.271479852405
checksum(D_mtrx_val(atom_t0_i0_c0)):    -0.004398959442
checksum(D_mtrx_val(atom_t0_i1_c0)):    -0.004399117155
checksum(D_mtrx_val(atom_t0_i2_c0)):    -0.004398940810
checksum(D_mtrx_val(atom_t0_i3_c0)):    -0.004398301413
checksum(D_mtrx_val(atom_t0_i4_c0)):    -0.004402941492
checksum(D_mtrx_val(atom_t0_i5_c0)):    -0.004402472868
checksum(D_mtrx_val(atom_t0_i6_c0)):    -0.004403404232
checksum(Gvec_block_0_veff_a):    -2.025804270898
checksum(D_mtrx_val(atom_t1_i0_c0)):    -0.113832958245

Charges and magnetic moments
--------------------------------------------------------------------------------
total charge          :  42.000000

Energy
--------------------------------------------------------------------------------
valence_eval_sum          :        -4.29662130
<rho|V^{XC}>              :       -30.40210033
<rho|E^{XC}>              :       -43.85244639
<mag|B^{XC}>              :         0.00000000
<rho|V^{H}>               :       107.26040700
one-electron contribution :       -81.15492797 (Ha),      -162.30985594 (Ry)
hartree contribution      :        53.63020350
xc contribution           :       -43.85244639
ewald contribution        :       -68.41309919
PAW contribution          :         0.00000000
Total energy              :      -139.79027005 (Ha),      -279.58054011 (Ry)

band gap (eV) :         0.21780391
Efermi        :         0.25391194

iteration :  14, RMS 2.665682645167E-08, energy difference : -2.148228134047E-06

+------------------------------+
| SCF iteration  15 out of 100 |
+------------------------------+
checksum(veff_pw):    -2.030732139385     0.000000000000
checksum(veff_rg): -13683.018129981638
checksum(D_operator):    55.567430402893
checksum(Q_operator):    -7.404152794020
[solve] iterative solver tolerance:     0.000000000006
checksum(h_diag): 16680.475701894480
checksum(o_diag):  2381.966183569025
checksum(input spinor_wave_functions_0):     4.102316250170     3.373033389649
checksum(input phi0):     4.102316250170     3.373033389649
checksum(phi_0):     4.102316250170     3.373033389649
checksum(hphi_0):   -17.493017965343   -14.410825465961
checksum(subspace_mtrx):     0.808150801685     0.000000000000
checksum(phi_0):     2.315317970171     1.912354836958
checksum(hphi_0):     2.853916724899     2.361605454352
checksum(subspace_mtrx_old):     0.808150801685     0.000000000000
checksum(subspace_mtrx):     7.440655255903     0.000000000000
[diag_pseudo_potential_davidson] step: 0, current subspace size: 34, maximum subspace size: 124
[diag_pseudo_potential_davidson] end of iterative diagonalization; n=0, k=1
[check_residuals] checking residuals
checksum(phi_0):     1.411626335168     1.188124460721
checksum(hphi_0):    -5.774245698538    -4.851539504565
[check_residuals] band:   0, residual l2norm:     0.000000688540
[check_residuals] band:   1, residual l2norm:     0.000000688594
[check_residuals] band:   2, residual l2norm:     0.000000713221
[check_residuals] band:   3, residual l2norm:     0.000000756500
[check_residuals] band:   4, residual l2norm:     0.000000766415
[check_residuals] band:   5, residual l2norm:     0.000001360710
[check_residuals] band:   6, residual l2norm:     0.000000627357
[check_residuals] band:   7, residual l2norm:     0.000000473608
[check_residuals] band:   8, residual l2norm:     0.000000473819
[check_residuals] band:   9, residual l2norm:     0.000000472575
[check_residuals] band:  10, residual l2norm:     0.000000412995
[check_residuals] band:  11, residual l2norm:     0.000000500279
[check_residuals] band:  12, residual l2norm:     0.000000406296
[check_residuals] band:  13, residual l2norm:     0.000000406294
[check_residuals] band:  14, residual l2norm:     0.000000406295
[check_residuals] band:  15, residual l2norm:     0.000000710610
[check_residuals] band:  16, residual l2norm:     0.000000703316
[check_residuals] band:  17, residual l2norm:     0.000000703324
[check_residuals] band:  18, residual l2norm:     0.000000477707
[check_residuals] band:  19, residual l2norm:     0.000000477810
[check_residuals] band:  20, residual l2norm:     0.000000482183
[check_residuals] band:  21, residual l2norm:     0.000000573341
[check_residuals] band:  22, residual l2norm:     0.000000843811
[check_residuals] band:  23, residual l2norm:     0.000000874733
[check_residuals] band:  24, residual l2norm:     0.000000358951
[check_residuals] band:  25, residual l2norm:     0.000000359041
[check_residuals] band:  26, residual l2norm:     0.000000407754
[check_residuals] band:  27, residual l2norm:     0.000000623651
[check_residuals] band:  28, residual l2norm:     0.000000624251
[check_residuals] band:  29, residual l2norm:     0.000000635439
[check_residuals] band:  30, residual l2norm:     0.000000918158
[check_wave_functions] checking wave-functions
[check_wave_functions] OK! Wave functions are orthonormal.
[solve] average number of iterations:     1.000000
[solve] Lowest band energies
ik :  0,    -0.651088   -0.651088   -0.651088   -0.649857   -0.649857   -0.202195   -0.066903   -0.042424   -0.042424   -0.042424
checksum(rho_mag_coarse_rg):  1469.186763933957
checksum(density_matrix_aux):     5.113722454125
checksum(density_matrix_aux):     2.645640249560
checksum(rho_aug):     4.207424161457     0.000000000032
checksum(density_matrix):     7.851065615936     0.000000000000
checksum(vha_rg):     0.000000000036
checksum(vha_pw):     7.859336491227    -0.000000000000
checksum(rho_rg): 14503.831360823093
checksum(exc): -132460.299917575059
checksum(Gvec_block_0_veff_a):   -14.271479877960
checksum(D_mtrx_val(atom_t0_i0_c0)):    -0.004398959448
checksum(D_mtrx_val(atom_t0_i1_c0)):    -0.004399117161
checksum(D_mtrx_val(atom_t0_i2_c0)):    -0.004398940816
checksum(D_mtrx_val(atom_t0_i3_c0)):    -0.004398301428
checksum(D_mtrx_val(atom_t0_i4_c0)):    -0.004402941505
checksum(D_mtrx_val(atom_t0_i5_c0)):    -0.004402472880
checksum(D_mtrx_val(atom_t0_i6_c0)):    -0.004403404244
checksum(Gvec_block_0_veff_a):    -2.025804198494
checksum(D_mtrx_val(atom_t1_i0_c0)):    -0.113832955169

Charges and magnetic moments
--------------------------------------------------------------------------------
total charge          :  42.000000

Energy
--------------------------------------------------------------------------------
valence_eval_sum          :        -4.29662004
<rho|V^{XC}>              :       -30.40210044
<rho|E^{XC}>              :       -43.85244649
<mag|B^{XC}>              :         0.00000000
<rho|V^{H}>               :       107.26040833
one-electron contribution :       -81.15492793 (Ha),      -162.30985586 (Ry)
hartree contribution      :        53.63020417
xc contribution           :       -43.85244649
ewald contribution        :       -68.41309919
PAW contribution          :         0.00000000
Total energy              :      -139.79026945 (Ha),      -279.58053889 (Ry)

band gap (eV) :         0.21780388
Efermi        :         0.25391194

iteration :  15, RMS 2.228817897187E-08, energy difference : 6.072222902276E-07

+------------------------------+
| SCF iteration  16 out of 100 |
+------------------------------+
checksum(veff_pw):    -2.030732067488     0.000000000000
checksum(veff_rg): -13683.018120027340
checksum(D_operator):    55.567430364500
checksum(Q_operator):    -7.404152794020
[solve] iterative solver tolerance:     0.000000000003
checksum(h_diag): 16680.475707982772
checksum(o_diag):  2381.966183569025
checksum(input spinor_wave_functions_0):     1.411626335168     1.188124460721
checksum(input phi0):     1.411626335168     1.188124460721
checksum(phi_0):     1.411626335168     1.188124460721
checksum(hphi_0):    -5.774245508203    -4.851539344444
checksum(subspace_mtrx):     0.808150984301    -0.000000000000
checksum(phi_0):    -1.225466703907    -1.091036926659
checksum(hphi_0):    -0.488594747281    -0.434905163690
checksum(subspace_mtrx_old):     0.808150984301    -0.000000000000
checksum(subspace_mtrx):     4.085038542206    -0.000000000000
[diag_pseudo_potential_davidson] step: 0, current subspace size: 32, maximum subspace size: 124
[diag_pseudo_potential_davidson] end of iterative diagonalization; n=0, k=1
[check_residuals] checking residuals
checksum(phi_0):    -3.965696027214    -3.531503390498
checksum(hphi_0):    16.923716066217    15.071038574786
[check_residuals] band:   0, residual l2norm:     0.000000717239
[check_residuals] band:   1, residual l2norm:     0.000000715473
[check_residuals] band:   2, residual l2norm:     0.000000738296
[check_residuals] band:   3, residual l2norm:     0.000000783593
[check_residuals] band:   4, residual l2norm:     0.000000792020
[check_residuals] band:   5, residual l2norm:     0.000000878123
[check_residuals] band:   6, residual l2norm:     0.000000605618
[check_residuals] band:   7, residual l2norm:     0.000000473906
[check_residuals] band:   8, residual l2norm:     0.000000474096
[check_residuals] band:   9, residual l2norm:     0.000000473339
[check_residuals] band:  10, residual l2norm:     0.000000414643
[check_residuals] band:  11, residual l2norm:     0.000000501657
[check_residuals] band:  12, residual l2norm:     0.000000405577
[check_residuals] band:  13, residual l2norm:     0.000000405570
[check_residuals] band:  14, residual l2norm:     0.000000405575
[check_residuals] band:  15, residual l2norm:     0.000000710199
[check_residuals] band:  16, residual l2norm:     0.000000702846
[check_residuals] band:  17, residual l2norm:     0.000000702874
[check_residuals] band:  18, residual l2norm:     0.000000480506
[check_residuals] band:  19, residual l2norm:     0.000000480627
[check_residuals] band:  20, residual l2norm:     0.000000484996
[check_residuals] band:  21, residual l2norm:     0.000000502474
[check_residuals] band:  22, residual l2norm:     0.000000850655
[check_residuals] band:  23, residual l2norm:     0.000000881536
[check_residuals] band:  24, residual l2norm:     0.000000360466
[check_residuals] band:  25, residual l2norm:     0.000000360636
[check_residuals] band:  26, residual l2norm:     0.000000408608
[check_residuals] band:  27, residual l2norm:     0.000000623643
[check_residuals] band:  28, residual l2norm:     0.000000624259
[check_residuals] band:  29, residual l2norm:     0.000000635575
[check_residuals] band:  30, residual l2norm:     0.000000916463
[check_wave_functions] checking wave-functions
[check_wave_functions] OK! Wave functions are orthonormal.
[solve] average number of iterations:     1.000000
[solve] Lowest band energies
ik :  0,    -0.651088   -0.651088   -0.651088   -0.649857   -0.649857   -0.202195   -0.066903   -0.042424   -0.042424   -0.042424
checksum(rho_mag_coarse_rg):  1469.186755703281
checksum(density_matrix_aux):     5.113722265011
checksum(density_matrix_aux):     2.645640234786
checksum(rho_aug):     4.207424158135     0.000000000034
checksum(density_matrix):     7.851065421114     0.000000000000
checksum(vha_rg):    -0.000000000734
checksum(vha_pw):     7.859336634334    -0.000000000000
checksum(rho_rg): 14503.831360823753
checksum(exc): -132460.300215070951
checksum(Gvec_block_0_veff_a):   -14.271479924627
checksum(D_mtrx_val(atom_t0_i0_c0)):    -0.004398959451
checksum(D_mtrx_val(atom_t0_i1_c0)):    -0.004399117164
checksum(D_mtrx_val(atom_t0_i2_c0)):    -0.004398940819
checksum(D_mtrx_val(atom_t0_i3_c0)):    -0.004398301455
checksum(D_mtrx_val(atom_t0_i4_c0)):    -0.004402941530
checksum(D_mtrx_val(atom_t0_i5_c0)):    -0.004402472905
checksum(D_mtrx_val(atom_t0_i6_c0)):    -0.004403404269
checksum(Gvec_block_0_veff_a):    -2.025804060163
checksum(D_mtrx_val(atom_t1_i0_c0)):    -0.113832949249

Charges and magnetic moments
--------------------------------------------------------------------------------
total charge          :  42.000000

Energy
--------------------------------------------------------------------------------
valence_eval_sum          :        -4.29661938
<rho|V^{XC}>              :       -30.40210067
<rho|E^{XC}>              :       -43.85244670
<mag|B^{XC}>              :         0.00000000
<rho|V^{H}>               :       107.26041096
one-electron contribution :       -81.15492967 (Ha),      -162.30985934 (Ry)
hartree contribution      :        53.63020548
xc contribution           :       -43.85244670
ewald contribution        :       -68.41309919
PAW contribution          :         0.00000000
Total energy              :      -139.79027008 (Ha),      -279.58054017 (Ry)

band gap (eV) :         0.21780388
Efermi        :         0.25391194

iteration :  16, RMS 1.978901982908E-08, energy difference : -6.362490125866E-07

+------------------------------+
| SCF iteration  17 out of 100 |
+------------------------------+
checksum(veff_pw):    -2.030731929793    -0.000000000000
checksum(veff_rg): -13683.018157215189
checksum(D_operator):    55.567430281165
checksum(Q_operator):    -7.404152794020
[solve] iterative solver tolerance:     0.000000000002
checksum(h_diag): 16680.475716947705
checksum(o_diag):  2381.966183569025
checksum(input spinor_wave_functions_0):    -3.965696027214    -3.531503390498
checksum(input phi0):    -3.965696027214    -3.531503390498
checksum(phi_0):    -3.965696027214    -3.531503390498
checksum(hphi_0):    16.923715030610    15.071037652561
checksum(subspace_mtrx):     0.808151636369    -0.000000000000
[diag_pseudo_potential_davidson] end of iterative diagonalization; n=0, k=0
[check_residuals] checking residuals
checksum(phi_0):    -7.440592074868    -6.623589488407
checksum(hphi_0):    30.840269452803    27.453903334342
[check_residuals] band:   0, residual l2norm:     0.000000770980
[check_residuals] band:   1, residual l2norm:     0.000000771073
[check_residuals] band:   2, residual l2norm:     0.000000794009
[check_residuals] band:   3, residual l2norm:     0.000000837597
[check_residuals] band:   4, residual l2norm:     0.000000846409
[check_residuals] band:   5, residual l2norm:     0.000000877289
[check_residuals] band:   6, residual l2norm:     0.000000609630
[check_residuals] band:   7, residual l2norm:     0.000000474768
[check_residuals] band:   8, residual l2norm:     0.000000474909
[check_residuals] band:   9, residual l2norm:     0.000000473271
[check_residuals] band:  10, residual l2norm:     0.000000416103
[check_residuals] band:  11, residual l2norm:     0.000000502883
[check_residuals] band:  12, residual l2norm:     0.000000403767
[check_residuals] band:  13, residual l2norm:     0.000000403774
[check_residuals] band:  14, residual l2norm:     0.000000403772
[check_residuals] band:  15, residual l2norm:     0.000000711500
[check_residuals] band:  16, residual l2norm:     0.000000704131
[check_residuals] band:  17, residual l2norm:     0.000000704200
[check_residuals] band:  18, residual l2norm:     0.000000484087
[check_residuals] band:  19, residual l2norm:     0.000000484217
[check_residuals] band:  20, residual l2norm:     0.000000488687
[check_residuals] band:  21, residual l2norm:     0.000000501710
[check_residuals] band:  22, residual l2norm:     0.000000849749
[check_residuals] band:  23, residual l2norm:     0.000000880699
[check_residuals] band:  24, residual l2norm:     0.000000361824
[check_residuals] band:  25, residual l2norm:     0.000000362002
[check_residuals] band:  26, residual l2norm:     0.000000409420
[check_residuals] band:  27, residual l2norm:     0.000000623537
[check_residuals] band:  28, residual l2norm:     0.000000624147
[check_residuals] band:  29, residual l2norm:     0.000000635534
[check_residuals] band:  30, residual l2norm:     0.000000915318
[check_wave_functions] checking wave-functions
[check_wave_functions] OK! Wave functions are orthonormal.
[solve] average number of iterations:     0.000000
[solve] Lowest band energies
ik :  0,    -0.651088   -0.651088   -0.651088   -0.649857   -0.649857   -0.202195   -0.066903   -0.042424   -0.042424   -0.042424
checksum(rho_mag_coarse_rg):  1469.186755970251
checksum(density_matrix_aux):     5.113722281651
checksum(density_matrix_aux):     2.645640216496
checksum(rho_aug):     4.207424148685     0.000000000034
checksum(density_matrix):     7.851065434484    -0.000000000000
checksum(vha_rg):    -0.000000000486
checksum(vha_pw):     7.859336695937    -0.000000000000
checksum(rho_rg): 14503.831360824337
checksum(exc): -132460.300623270188
checksum(Gvec_block_0_veff_a):   -14.271479935710
checksum(D_mtrx_val(atom_t0_i0_c0)):    -0.004398959453
checksum(D_mtrx_val(atom_t0_i1_c0)):    -0.004399117166
checksum(D_mtrx_val(atom_t0_i2_c0)):    -0.004398940821
checksum(D_mtrx_val(atom_t0_i3_c0)):    -0.004398301456
checksum(D_mtrx_val(atom_t0_i4_c0)):    -0.004402941534
checksum(D_mtrx_val(atom_t0_i5_c0)):    -0.004402472909
checksum(D_mtrx_val(atom_t0_i6_c0)):    -0.004403404275
checksum(Gvec_block_0_veff_a):    -2.025804001550
checksum(D_mtrx_val(atom_t1_i0_c0)):    -0.113832947192

Charges and magnetic moments
--------------------------------------------------------------------------------
total charge          :  42.000000

Energy
--------------------------------------------------------------------------------
valence_eval_sum          :        -4.29661809
<rho|V^{XC}>              :       -30.40210077
<rho|E^{XC}>              :       -43.85244680
<mag|B^{XC}>              :         0.00000000
<rho|V^{H}>               :       107.26041166
one-electron contribution :       -81.15492897 (Ha),      -162.30985795 (Ry)
hartree contribution      :        53.63020583
xc contribution           :       -43.85244680
ewald contribution        :       -68.41309919
PAW contribution          :         0.00000000
Total energy              :      -139.79026914 (Ha),      -279.58053828 (Ry)

band gap (eV) :         0.21780389
Efermi        :         0.25391194

iteration :  17, RMS 1.530172193313E-08, energy difference : 9.436634229587E-07

+------------------------------+
| SCF iteration  18 out of 100 |
+------------------------------+
checksum(veff_pw):    -2.030731871082    -0.000000000000
checksum(veff_rg): -13683.018208240232
checksum(D_operator):    55.567430288186
checksum(Q_operator):    -7.404152794020
[solve] iterative solver tolerance:     0.000000000001
checksum(h_diag): 16680.475718164445
checksum(o_diag):  2381.966183569025
checksum(input spinor_wave_functions_0):    -7.440592074868    -6.623589488407
checksum(input phi0):    -7.440592074868    -6.623589488407
checksum(phi_0):    -7.440592074868    -6.623589488407
checksum(hphi_0):    30.840268616421    27.453902589797
checksum(subspace_mtrx):     0.808151860749     0.000000000000
[diag_pseudo_potential_davidson] end of iterative diagonalization; n=0, k=0
[check_residuals] checking residuals
checksum(phi_0):    -2.164706197828    -1.927013834020
checksum(hphi_0):     8.533453411278     7.596446939026
[check_residuals] band:   0, residual l2norm:     0.000000801456
[check_residuals] band:   1, residual l2norm:     0.000000802495
[check_residuals] band:   2, residual l2norm:     0.000000822314
[check_residuals] band:   3, residual l2norm:     0.000000868440
[check_residuals] band:   4, residual l2norm:     0.000000874698
[check_residuals] band:   5, residual l2norm:     0.000000876468
[check_residuals] band:   6, residual l2norm:     0.000000611853
[check_residuals] band:   7, residual l2norm:     0.000000473927
[check_residuals] band:   8, residual l2norm:     0.000000473775
[check_residuals] band:   9, residual l2norm:     0.000000471908
[check_residuals] band:  10, residual l2norm:     0.000000414511
[check_residuals] band:  11, residual l2norm:     0.000000501641
[check_residuals] band:  12, residual l2norm:     0.000000404195
[check_residuals] band:  13, residual l2norm:     0.000000404201
[check_residuals] band:  14, residual l2norm:     0.000000404199
[check_residuals] band:  15, residual l2norm:     0.000000710411
[check_residuals] band:  16, residual l2norm:     0.000000703019
[check_residuals] band:  17, residual l2norm:     0.000000703075
[check_residuals] band:  18, residual l2norm:     0.000000481092
[check_residuals] band:  19, residual l2norm:     0.000000481145
[check_residuals] band:  20, residual l2norm:     0.000000485675
[check_residuals] band:  21, residual l2norm:     0.000000496690
[check_residuals] band:  22, residual l2norm:     0.000000846531
[check_residuals] band:  23, residual l2norm:     0.000000877528
[check_residuals] band:  24, residual l2norm:     0.000000360005
[check_residuals] band:  25, residual l2norm:     0.000000360152
[check_residuals] band:  26, residual l2norm:     0.000000407603
[check_residuals] band:  27, residual l2norm:     0.000000621626
[check_residuals] band:  28, residual l2norm:     0.000000622247
[check_residuals] band:  29, residual l2norm:     0.000000633654
[check_residuals] band:  30, residual l2norm:     0.000000914613
[check_wave_functions] checking wave-functions
[check_wave_functions] OK! Wave functions are orthonormal.
[solve] average number of iterations:     0.000000
[solve] Lowest band energies
ik :  0,    -0.651088   -0.651088   -0.651088   -0.649857   -0.649857   -0.202195   -0.066903   -0.042424   -0.042424   -0.042424
checksum(rho_mag_coarse_rg):  1469.186756062240
checksum(density_matrix_aux):     5.113722318560
checksum(density_matrix_aux):     2.645640220780
checksum(rho_aug):     4.207424146656     0.000000000034
checksum(density_matrix):     7.851065499241     0.000000000000
checksum(vha_rg):    -0.000000001703
checksum(vha_pw):     7.859336684067    -0.000000000000
checksum(rho_rg): 14503.831360825279
checksum(exc): -132460.300396279141
checksum(Gvec_block_0_veff_a):   -14.271479928842
checksum(D_mtrx_val(atom_t0_i0_c0)):    -0.004398959455
checksum(D_mtrx_val(atom_t0_i1_c0)):    -0.004399117167
checksum(D_mtrx_val(atom_t0_i2_c0)):    -0.004398940822
checksum(D_mtrx_val(atom_t0_i3_c0)):    -0.004398301459
checksum(D_mtrx_val(atom_t0_i4_c0)):    -0.004402941528
checksum(D_mtrx_val(atom_t0_i5_c0)):    -0.004402472905
checksum(D_mtrx_val(atom_t0_i6_c0)):    -0.004403404267
checksum(Gvec_block_0_veff_a):    -2.025804012366
checksum(D_mtrx_val(atom_t1_i0_c0)):    -0.113832947274

Charges and magnetic moments
--------------------------------------------------------------------------------
total charge          :  42.000000

Energy
--------------------------------------------------------------------------------
valence_eval_sum          :        -4.29661774
<rho|V^{XC}>              :       -30.40210076
<rho|E^{XC}>              :       -43.85244678
<mag|B^{XC}>              :         0.00000000
<rho|V^{H}>               :       107.26041179
one-electron contribution :       -81.15492877 (Ha),      -162.30985755 (Ry)
hartree contribution      :        53.63020590
xc contribution           :       -43.85244678
ewald contribution        :       -68.41309919
PAW contribution          :         0.00000000
Total energy              :      -139.79026885 (Ha),      -279.58053771 (Ry)

band gap (eV) :         0.21780412
Efermi        :         0.25391194

iteration :  18, RMS 1.308678657604E-08, energy difference : 2.846421409686E-07

+------------------------------+
| SCF iteration  19 out of 100 |
+------------------------------+
checksum(veff_pw):    -2.030731881772     0.000000000000
checksum(veff_rg): -13683.018179866058
checksum(D_operator):    55.567430262652
checksum(Q_operator):    -7.404152794020
[solve] iterative solver tolerance:     0.000000000000
checksum(h_diag): 16680.475719446622
checksum(o_diag):  2381.966183569025
checksum(input spinor_wave_functions_0):    -2.164706197828    -1.927013834020
checksum(input phi0):    -2.164706197828    -1.927013834020
checksum(phi_0):    -2.164706197828    -1.927013834020
checksum(hphi_0):     8.533453451984     7.596446975263
checksum(subspace_mtrx):     0.808151814937     0.000000000000
[diag_pseudo_potential_davidson] end of iterative diagonalization; n=0, k=0
[check_residuals] checking residuals
checksum(phi_0):    -2.164707832906    -1.927015438429
checksum(hphi_0):     8.533451400409     7.596448831287
[check_residuals] band:   0, residual l2norm:     0.000000791933
[check_residuals] band:   1, residual l2norm:     0.000000791630
[check_residuals] band:   2, residual l2norm:     0.000000814764
[check_residuals] band:   3, residual l2norm:     0.000000858379
[check_residuals] band:   4, residual l2norm:     0.000000866614
[check_residuals] band:   5, residual l2norm:     0.000000876355
[check_residuals] band:   6, residual l2norm:     0.000000610924
[check_residuals] band:   7, residual l2norm:     0.000000475306
[check_residuals] band:   8, residual l2norm:     0.000000475120
[check_residuals] band:   9, residual l2norm:     0.000000473130
[check_residuals] band:  10, residual l2norm:     0.000000416694
[check_residuals] band:  11, residual l2norm:     0.000000503373
[check_residuals] band:  12, residual l2norm:     0.000000402698
[check_residuals] band:  13, residual l2norm:     0.000000402694
[check_residuals] band:  14, residual l2norm:     0.000000402700
[check_residuals] band:  15, residual l2norm:     0.000000712298
[check_residuals] band:  16, residual l2norm:     0.000000704955
[check_residuals] band:  17, residual l2norm:     0.000000704978
[check_residuals] band:  18, residual l2norm:     0.000000486150
[check_residuals] band:  19, residual l2norm:     0.000000486159
[check_residuals] band:  20, residual l2norm:     0.000000490705
[check_residuals] band:  21, residual l2norm:     0.000000499709
[check_residuals] band:  22, residual l2norm:     0.000000848449
[check_residuals] band:  23, residual l2norm:     0.000000879417
[check_residuals] band:  24, residual l2norm:     0.000000363075
[check_residuals] band:  25, residual l2norm:     0.000000363067
[check_residuals] band:  26, residual l2norm:     0.000000410408
[check_residuals] band:  27, residual l2norm:     0.000000624097
[check_residuals] band:  28, residual l2norm:     0.000000624685
[check_residuals] band:  29, residual l2norm:     0.000000636068
[check_residuals] band:  30, residual l2norm:     0.000000914933
[check_wave_functions] checking wave-functions
[check_wave_functions] OK! Wave functions are orthonormal.
[solve] average number of iterations:     0.000000
[solve] Lowest band energies
ik :  0,    -0.651088   -0.651088   -0.651088   -0.649857   -0.649857   -0.202195   -0.066903   -0.042424   -0.042424   -0.042424
checksum(rho_mag_coarse_rg):  1469.186756238847
checksum(density_matrix_aux):     5.113722261613
checksum(density_matrix_aux):     2.645640217802
checksum(rho_aug):     4.207424146035     0.000000000034
checksum(density_matrix):     7.851065402405     0.000000000000
checksum(vha_rg):     0.000000000505
checksum(vha_pw):     7.859337003503    -0.000000000000
checksum(rho_rg): 14503.831360826111
checksum(exc): -132460.300392630947
checksum(Gvec_block_0_veff_a):   -14.271479920289
checksum(D_mtrx_val(atom_t0_i0_c0)):    -0.004398959451
checksum(D_mtrx_val(atom_t0_i1_c0)):    -0.004399117164
checksum(D_mtrx_val(atom_t0_i2_c0)):    -0.004398940819
checksum(D_mtrx_val(atom_t0_i3_c0)):    -0.004398301456
checksum(D_mtrx_val(atom_t0_i4_c0)):    -0.004402941524
checksum(D_mtrx_val(atom_t0_i5_c0)):    -0.004402472900
checksum(D_mtrx_val(atom_t0_i6_c0)):    -0.004403404264
checksum(Gvec_block_0_veff_a):    -2.025803703607
checksum(D_mtrx_val(atom_t1_i0_c0)):    -0.113832934638

Charges and magnetic moments
--------------------------------------------------------------------------------
total charge          :  42.000000

Energy
--------------------------------------------------------------------------------
valence_eval_sum          :        -4.29661767
<rho|V^{XC}>              :       -30.40210142
<rho|E^{XC}>              :       -43.85244739
<mag|B^{XC}>              :         0.00000000
<rho|V^{H}>               :       107.26041760
one-electron contribution :       -81.15493385 (Ha),      -162.30986770 (Ry)
hartree contribution      :        53.63020880
xc contribution           :       -43.85244739
ewald contribution        :       -68.41309919
PAW contribution          :         0.00000000
Total energy              :      -139.79027164 (Ha),      -279.58054327 (Ry)

band gap (eV) :         0.21780385
Efermi        :         0.25391194

iteration :  19, RMS 1.363273898801E-08, energy difference : -2.782229273635E-06

+------------------------------+
| SCF iteration  20 out of 100 |
+------------------------------+
checksum(veff_pw):    -2.030731572991    -0.000000000000
checksum(veff_rg): -13683.018179410228
checksum(D_operator):    55.567430049307
checksum(Q_operator):    -7.404152794020
[solve] iterative solver tolerance:     0.000000000000
checksum(h_diag): 16680.475742748156
checksum(o_diag):  2381.966183569025
checksum(input spinor_wave_functions_0):    -2.164707832906    -1.927015438429
checksum(input phi0):    -2.164707832906    -1.927015438429
checksum(phi_0):    -2.164707832906    -1.927015438429
checksum(hphi_0):     8.533450160837     7.596447727825
checksum(subspace_mtrx):     0.808153438117    -0.000000000000
checksum(phi_0):    -0.754729399910    -0.608045868651
checksum(hphi_0):    -0.621555311898    -0.500167024641
checksum(subspace_mtrx_old):     0.808153438117    -0.000000000000
checksum(subspace_mtrx):     4.613479504574    -0.000000000000
[diag_pseudo_potential_davidson] step: 0, current subspace size: 33, maximum subspace size: 124
[diag_pseudo_potential_davidson] end of iterative diagonalization; n=0, k=1
[check_residuals] checking residuals
checksum(phi_0):     1.264050987867     1.214458092022
checksum(hphi_0):    -5.203880188993    -4.978229679238
[check_residuals] band:   0, residual l2norm:     0.000000936053
[check_residuals] band:   1, residual l2norm:     0.000000936280
[check_residuals] band:   2, residual l2norm:     0.000000957777
[check_residuals] band:   3, residual l2norm:     0.000000581026
[check_residuals] band:   4, residual l2norm:     0.000000597521
[check_residuals] band:   5, residual l2norm:     0.000000874236
[check_residuals] band:   6, residual l2norm:     0.000000619295
[check_residuals] band:   7, residual l2norm:     0.000000472044
[check_residuals] band:   8, residual l2norm:     0.000000472218
[check_residuals] band:   9, residual l2norm:     0.000000470282
[check_residuals] band:  10, residual l2norm:     0.000000413167
[check_residuals] band:  11, residual l2norm:     0.000000502572
[check_residuals] band:  12, residual l2norm:     0.000000402334
[check_residuals] band:  13, residual l2norm:     0.000000402338
[check_residuals] band:  14, residual l2norm:     0.000000402336
[check_residuals] band:  15, residual l2norm:     0.000000712493
[check_residuals] band:  16, residual l2norm:     0.000000704982
[check_residuals] band:  17, residual l2norm:     0.000000705037
[check_residuals] band:  18, residual l2norm:     0.000000487430
[check_residuals] band:  19, residual l2norm:     0.000000487510
[check_residuals] band:  20, residual l2norm:     0.000000492257
[check_residuals] band:  21, residual l2norm:     0.000000497619
[check_residuals] band:  22, residual l2norm:     0.000000807734
[check_residuals] band:  23, residual l2norm:     0.000000838123
[check_residuals] band:  24, residual l2norm:     0.000000362658
[check_residuals] band:  25, residual l2norm:     0.000000362741
[check_residuals] band:  26, residual l2norm:     0.000000409246
[check_residuals] band:  27, residual l2norm:     0.000000621298
[check_residuals] band:  28, residual l2norm:     0.000000621856
[check_residuals] band:  29, residual l2norm:     0.000000633497
[check_residuals] band:  30, residual l2norm:     0.000000911777
[check_wave_functions] checking wave-functions
[check_wave_functions] OK! Wave functions are orthonormal.
[solve] average number of iterations:     1.000000
[solve] Lowest band energies
ik :  0,    -0.651087   -0.651087   -0.651087   -0.649856   -0.649856   -0.202195   -0.066903   -0.042424   -0.042424   -0.042424
checksum(rho_mag_coarse_rg):  1469.186784227162
checksum(density_matrix_aux):     5.113722263941
checksum(density_matrix_aux):     2.645640951520
checksum(rho_aug):     4.207423741610     0.000000000007
checksum(density_matrix):     7.851066407749     0.000000000000
checksum(vha_rg):    -0.000000001867
checksum(vha_pw):     7.859336881308    -0.000000000000
checksum(rho_rg): 14503.831360824423
checksum(exc): -132460.300369338569
checksum(Gvec_block_0_veff_a):   -14.271479923019
checksum(D_mtrx_val(atom_t0_i0_c0)):    -0.004398959449
checksum(D_mtrx_val(atom_t0_i1_c0)):    -0.004399117162
checksum(D_mtrx_val(atom_t0_i2_c0)):    -0.004398940817
checksum(D_mtrx_val(atom_t0_i3_c0)):    -0.004398301458
checksum(D_mtrx_val(atom_t0_i4_c0)):    -0.004402941528
checksum(D_mtrx_val(atom_t0_i5_c0)):    -0.004402472904
checksum(D_mtrx_val(atom_t0_i6_c0)):    -0.004403404268
checksum(Gvec_block_0_veff_a):    -2.025803821760
checksum(D_mtrx_val(atom_t1_i0_c0)):    -0.113832939581

Charges and magnetic moments
--------------------------------------------------------------------------------
total charge          :  42.000000

Energy
--------------------------------------------------------------------------------
valence_eval_sum          :        -4.29661482
<rho|V^{XC}>              :       -30.40210117
<rho|E^{XC}>              :       -43.85244716
<mag|B^{XC}>              :         0.00000000
<rho|V^{H}>               :       107.26041531
one-electron contribution :       -81.15492896 (Ha),      -162.30985792 (Ry)
hartree contribution      :        53.63020765
xc contribution           :       -43.85244716
ewald contribution        :       -68.41309919
PAW contribution          :         0.00000000
Total energy              :      -139.79026766 (Ha),      -279.58053533 (Ry)

band gap (eV) :         0.21780393
Efermi        :         0.25391194

iteration :  20, RMS 1.142103502707E-08, energy difference : 3.973039127914E-06

+------------------------------+
| SCF iteration  21 out of 100 |
+------------------------------+
checksum(veff_pw):    -2.030731691310     0.000000000000
checksum(veff_rg): -13683.018176498703
checksum(D_operator):    55.567430135224
checksum(Q_operator):    -7.404152794020
[solve] iterative solver tolerance:     0.000000000000
checksum(h_diag): 16680.475733782638
checksum(o_diag):  2381.966183569025
checksum(input spinor_wave_functions_0):     1.264050987867     1.214458092022
checksum(input phi0):     1.264050987867     1.214458092022
checksum(phi_0):     1.264050987867     1.214458092022
checksum(hphi_0):    -5.203880474219    -4.978229952889
checksum(subspace_mtrx):     0.808152751611     0.000000000000
[diag_pseudo_potential_davidson] end of iterative diagonalization; n=0, k=0
[check_residuals] checking residuals
checksum(phi_0):     3.861287893191     3.511125724346
checksum(hphi_0):   -16.517704204972   -15.019792063978
[check_residuals] band:   0, residual l2norm:     0.000000880399
[check_residuals] band:   1, residual l2norm:     0.000000880322
[check_residuals] band:   2, residual l2norm:     0.000000902565
[check_residuals] band:   3, residual l2norm:     0.000000629149
[check_residuals] band:   4, residual l2norm:     0.000000643096
[check_residuals] band:   5, residual l2norm:     0.000000875273
[check_residuals] band:   6, residual l2norm:     0.000000615845
[check_residuals] band:   7, residual l2norm:     0.000000473226
[check_residuals] band:   8, residual l2norm:     0.000000473379
[check_residuals] band:   9, residual l2norm:     0.000000471238
[check_residuals] band:  10, residual l2norm:     0.000000413119
[check_residuals] band:  11, residual l2norm:     0.000000502521
[check_residuals] band:  12, residual l2norm:     0.000000402529
[check_residuals] band:  13, residual l2norm:     0.000000402533
[check_residuals] band:  14, residual l2norm:     0.000000402531
[check_residuals] band:  15, residual l2norm:     0.000000712165
[check_residuals] band:  16, residual l2norm:     0.000000704731
[check_residuals] band:  17, residual l2norm:     0.000000704748
[check_residuals] band:  18, residual l2norm:     0.000000486109
[check_residuals] band:  19, residual l2norm:     0.000000486184
[check_residuals] band:  20, residual l2norm:     0.000000490830
[check_residuals] band:  21, residual l2norm:     0.000000498657
[check_residuals] band:  22, residual l2norm:     0.000000810098
[check_residuals] band:  23, residual l2norm:     0.000000840355
[check_residuals] band:  24, residual l2norm:     0.000000362169
[check_residuals] band:  25, residual l2norm:     0.000000362190
[check_residuals] band:  26, residual l2norm:     0.000000409054
[check_residuals] band:  27, residual l2norm:     0.000000621835
[check_residuals] band:  28, residual l2norm:     0.000000622412
[check_residuals] band:  29, residual l2norm:     0.000000633976
[check_residuals] band:  30, residual l2norm:     0.000000912895
[check_wave_functions] checking wave-functions
[check_wave_functions] OK! Wave functions are orthonormal.
[solve] average number of iterations:     0.000000
[solve] Lowest band energies
ik :  0,    -0.651088   -0.651088   -0.651088   -0.649857   -0.649857   -0.202195   -0.066903   -0.042424   -0.042424   -0.042424
checksum(rho_mag_coarse_rg):  1469.186783900299
checksum(density_matrix_aux):     5.113722257337
checksum(density_matrix_aux):     2.645640957005
checksum(rho_aug):     4.207423748435     0.000000000007
checksum(density_matrix):     7.851066397566    -0.000000000000
checksum(vha_rg):     0.000000002840
checksum(vha_pw):     7.859337113324    -0.000000000000
checksum(rho_rg): 14503.831360823542
checksum(exc): -132460.300295118679
checksum(Gvec_block_0_veff_a):   -14.271479911696
checksum(D_mtrx_val(atom_t0_i0_c0)):    -0.004398959443
checksum(D_mtrx_val(atom_t0_i1_c0)):    -0.004399117156
checksum(D_mtrx_val(atom_t0_i2_c0)):    -0.004398940811
checksum(D_mtrx_val(atom_t0_i3_c0)):    -0.004398301455
checksum(D_mtrx_val(atom_t0_i4_c0)):    -0.004402941525
checksum(D_mtrx_val(atom_t0_i5_c0)):    -0.004402472901
checksum(D_mtrx_val(atom_t0_i6_c0)):    -0.004403404265
checksum(Gvec_block_0_veff_a):    -2.025803597440
checksum(D_mtrx_val(atom_t1_i0_c0)):    -0.113832930486

Charges and magnetic moments
--------------------------------------------------------------------------------
total charge          :  42.000000

Energy
--------------------------------------------------------------------------------
valence_eval_sum          :        -4.29661595
<rho|V^{XC}>              :       -30.40210166
<rho|E^{XC}>              :       -43.85244761
<mag|B^{XC}>              :         0.00000000
<rho|V^{H}>               :       107.26041949
one-electron contribution :       -81.15493378 (Ha),      -162.30986756 (Ry)
hartree contribution      :        53.63020974
xc contribution           :       -43.85244761
ewald contribution        :       -68.41309919
PAW contribution          :         0.00000000
Total energy              :      -139.79027084 (Ha),      -279.58054168 (Ry)

band gap (eV) :         0.21780392
Efermi        :         0.25391194

iteration :  21, RMS 7.702875227936E-09, energy difference : -3.176758326617E-06

+------------------------------+
| SCF iteration  22 out of 100 |
+------------------------------+
checksum(veff_pw):    -2.030731467175     0.000000000000
checksum(veff_rg): -13683.018167221131
checksum(D_operator):    55.567429979504
checksum(Q_operator):    -7.404152794020
[solve] iterative solver tolerance:     0.000000000000
checksum(h_diag): 16680.475751006954
checksum(o_diag):  2381.966183569025
checksum(input spinor_wave_functions_0):     3.861287893191     3.511125724346
checksum(input phi0):     3.861287893191     3.511125724346
checksum(phi_0):     3.861287893191     3.511125724346
checksum(hphi_0):   -16.517702564301   -15.019790572091
checksum(subspace_mtrx):     0.808153688907     0.000000000000
checksum(phi_0):    -0.616694310373    -0.581546384932
checksum(hphi_0):    -0.454147937639    -0.426841186602
checksum(subspace_mtrx_old):     0.808153688907     0.000000000000
checksum(subspace_mtrx):     2.814638041721     0.000000000000
[diag_pseudo_potential_davidson] step: 0, current subspace size: 32, maximum subspace size: 124
[diag_pseudo_potential_davidson] end of iterative diagonalization; n=0, k=1
[check_residuals] checking residuals
checksum(phi_0):     1.296545202295     1.181330648543
checksum(hphi_0):    -5.336651227553    -4.843283034738
[check_residuals] band:   0, residual l2norm:     0.000000512197
[check_residuals] band:   1, residual l2norm:     0.000000990107
[check_residuals] band:   2, residual l2norm:     0.000000989892
[check_residuals] band:   3, residual l2norm:     0.000000540932
[check_residuals] band:   4, residual l2norm:     0.000000557754
[check_residuals] band:   5, residual l2norm:     0.000000873987
[check_residuals] band:   6, residual l2norm:     0.000000621702
[check_residuals] band:   7, residual l2norm:     0.000000471072
[check_residuals] band:   8, residual l2norm:     0.000000470552
[check_residuals] band:   9, residual l2norm:     0.000000465407
[check_residuals] band:  10, residual l2norm:     0.000000413402
[check_residuals] band:  11, residual l2norm:     0.000000500965
[check_residuals] band:  12, residual l2norm:     0.000000402392
[check_residuals] band:  13, residual l2norm:     0.000000402390
[check_residuals] band:  14, residual l2norm:     0.000000402394
[check_residuals] band:  15, residual l2norm:     0.000000713789
[check_residuals] band:  16, residual l2norm:     0.000000704849
[check_residuals] band:  17, residual l2norm:     0.000000704979
[check_residuals] band:  18, residual l2norm:     0.000000486977
[check_residuals] band:  19, residual l2norm:     0.000000486894
[check_residuals] band:  20, residual l2norm:     0.000000491670
[check_residuals] band:  21, residual l2norm:     0.000000498423
[check_residuals] band:  22, residual l2norm:     0.000000807115
[check_residuals] band:  23, residual l2norm:     0.000000837764
[check_residuals] band:  24, residual l2norm:     0.000000361721
[check_residuals] band:  25, residual l2norm:     0.000000361828
[check_residuals] band:  26, residual l2norm:     0.000000408291
[check_residuals] band:  27, residual l2norm:     0.000000619599
[check_residuals] band:  28, residual l2norm:     0.000000617836
[check_residuals] band:  29, residual l2norm:     0.000000600756
[check_residuals] band:  30, residual l2norm:     0.000000910523
[check_wave_functions] checking wave-functions
[check_wave_functions] OK! Wave functions are orthonormal.
[solve] average number of iterations:     1.000000
[solve] Lowest band energies
ik :  0,    -0.651087   -0.651087   -0.651087   -0.649856   -0.649856   -0.202195   -0.066903   -0.042424   -0.042424   -0.042424
checksum(rho_mag_coarse_rg):  1469.186797249040
checksum(density_matrix_aux):     5.113722259754
checksum(density_matrix_aux):     2.645641723169
checksum(rho_aug):     4.207423553897    -0.000000000466
checksum(density_matrix):     7.851066896005     0.000000000000
checksum(vha_rg):     0.000000001860
checksum(vha_pw):     7.859336833824    -0.000000000000
checksum(rho_rg): 14503.831360824468
checksum(exc): -132460.300400293258
checksum(Gvec_block_0_veff_a):   -14.271479919547
checksum(D_mtrx_val(atom_t0_i0_c0)):    -0.004398959448
checksum(D_mtrx_val(atom_t0_i1_c0)):    -0.004399117162
checksum(D_mtrx_val(atom_t0_i2_c0)):    -0.004398940816
checksum(D_mtrx_val(atom_t0_i3_c0)):    -0.004398301456
checksum(D_mtrx_val(atom_t0_i4_c0)):    -0.004402941526
checksum(D_mtrx_val(atom_t0_i5_c0)):    -0.004402472902
checksum(D_mtrx_val(atom_t0_i6_c0)):    -0.004403404266
checksum(Gvec_block_0_veff_a):    -2.025803867805
checksum(D_mtrx_val(atom_t1_i0_c0)):    -0.113832941554

Charges and magnetic moments
--------------------------------------------------------------------------------
total charge          :  42.000000

Energy
--------------------------------------------------------------------------------
valence_eval_sum          :        -4.29661390
<rho|V^{XC}>              :       -30.40210108
<rho|E^{XC}>              :       -43.85244708
<mag|B^{XC}>              :         0.00000000
<rho|V^{H}>               :       107.26041439
one-electron contribution :       -81.15492721 (Ha),      -162.30985442 (Ry)
hartree contribution      :        53.63020719
xc contribution           :       -43.85244708
ewald contribution        :       -68.41309919
PAW contribution          :         0.00000000
Total energy              :      -139.79026629 (Ha),      -279.58053258 (Ry)

band gap (eV) :         0.21780397
Efermi        :         0.25391194

iteration :  22, RMS 2.173217761275E-08, energy difference : 4.552241534839E-06

+------------------------------+
| SCF iteration  23 out of 100 |
+------------------------------+
checksum(veff_pw):    -2.030731737278    -0.000000000000
checksum(veff_rg): -13683.018180367486
checksum(D_operator):    55.567430171740
checksum(Q_operator):    -7.404152794020
[solve] iterative solver tolerance:     0.000000000000
checksum(h_diag): 16680.475729965026
checksum(o_diag):  2381.966183569025
checksum(input spinor_wave_functions_0):     1.296545202295     1.181330648543
checksum(input phi0):     1.296545202295     1.181330648543
checksum(phi_0):     1.296545202295     1.181330648543
checksum(hphi_0):    -5.336651888755    -4.843283636830
checksum(subspace_mtrx):     0.808152772315     0.000000000000
[diag_pseudo_potential_davidson] end of iterative diagonalization; n=0, k=0
[check_residuals] checking residuals
checksum(phi_0):    -7.228838044257    -6.854066745815
checksum(hphi_0):    29.962577814031    28.409200289194
[check_residuals] band:   0, residual l2norm:     0.000000620489
[check_residuals] band:   1, residual l2norm:     0.000000859487
[check_residuals] band:   2, residual l2norm:     0.000000859698
[check_residuals] band:   3, residual l2norm:     0.000000646734
[check_residuals] band:   4, residual l2norm:     0.000000663239
[check_residuals] band:   5, residual l2norm:     0.000000874784
[check_residuals] band:   6, residual l2norm:     0.000000614421
[check_residuals] band:   7, residual l2norm:     0.000000473514
[check_residuals] band:   8, residual l2norm:     0.000000473124
[check_residuals] band:   9, residual l2norm:     0.000000464817
[check_residuals] band:  10, residual l2norm:     0.000000412793
[check_residuals] band:  11, residual l2norm:     0.000000500483
[check_residuals] band:  12, residual l2norm:     0.000000402471
[check_residuals] band:  13, residual l2norm:     0.000000402473
[check_residuals] band:  14, residual l2norm:     0.000000402475
[check_residuals] band:  15, residual l2norm:     0.000000713986
[check_residuals] band:  16, residual l2norm:     0.000000704960
[check_residuals] band:  17, residual l2norm:     0.000000704835
[check_residuals] band:  18, residual l2norm:     0.000000485461
[check_residuals] band:  19, residual l2norm:     0.000000485549
[check_residuals] band:  20, residual l2norm:     0.000000490729
[check_residuals] band:  21, residual l2norm:     0.000000497389
[check_residuals] band:  22, residual l2norm:     0.000000809294
[check_residuals] band:  23, residual l2norm:     0.000000839680
[check_residuals] band:  24, residual l2norm:     0.000000361958
[check_residuals] band:  25, residual l2norm:     0.000000361976
[check_residuals] band:  26, residual l2norm:     0.000000409367
[check_residuals] band:  27, residual l2norm:     0.000000622113
[check_residuals] band:  28, residual l2norm:     0.000000619470
[check_residuals] band:  29, residual l2norm:     0.000000600542
[check_residuals] band:  30, residual l2norm:     0.000000912816
[check_wave_functions] checking wave-functions
[check_wave_functions] OK! Wave functions are orthonormal.
[solve] average number of iterations:     0.000000
[solve] Lowest band energies
ik :  0,    -0.651088   -0.651088   -0.651088   -0.649857   -0.649857   -0.202195   -0.066903   -0.042424   -0.042424   -0.042424
checksum(rho_mag_coarse_rg):  1469.186796513897
checksum(density_matrix_aux):     5.113722233375
checksum(density_matrix_aux):     2.645641732449
checksum(rho_aug):     4.207423568972    -0.000000000466
checksum(density_matrix):     7.851066851019     0.000000000000
checksum(vha_rg):     0.000000000767
checksum(vha_pw):     7.859336886900    -0.000000000000
checksum(rho_rg): 14503.831360823368
checksum(exc): -132460.300441241154
checksum(Gvec_block_0_veff_a):   -14.271479918066
checksum(D_mtrx_val(atom_t0_i0_c0)):    -0.004398959447
checksum(D_mtrx_val(atom_t0_i1_c0)):    -0.004399117160
checksum(D_mtrx_val(atom_t0_i2_c0)):    -0.004398940815
checksum(D_mtrx_val(atom_t0_i3_c0)):    -0.004398301456
checksum(D_mtrx_val(atom_t0_i4_c0)):    -0.004402941526
checksum(D_mtrx_val(atom_t0_i5_c0)):    -0.004402472902
checksum(D_mtrx_val(atom_t0_i6_c0)):    -0.004403404265
checksum(Gvec_block_0_veff_a):    -2.025803816574
checksum(D_mtrx_val(atom_t1_i0_c0)):    -0.113832939483

Charges and magnetic moments
--------------------------------------------------------------------------------
total charge          :  42.000000

Energy
--------------------------------------------------------------------------------
valence_eval_sum          :        -4.29661640
<rho|V^{XC}>              :       -30.40210119
<rho|E^{XC}>              :       -43.85244718
<mag|B^{XC}>              :         0.00000000
<rho|V^{H}>               :       107.26041533
one-electron contribution :       -81.15493055 (Ha),      -162.30986110 (Ry)
hartree contribution      :        53.63020767
xc contribution           :       -43.85244718
ewald contribution        :       -68.41309919
PAW contribution          :         0.00000000
Total energy              :      -139.79026925 (Ha),      -279.58053851 (Ry)

band gap (eV) :         0.21780391
Efermi        :         0.25391194

iteration :  23, RMS 1.275360532187E-08, energy difference : -2.964896793856E-06

+------------------------------+
| SCF iteration  24 out of 100 |
+------------------------------+
checksum(veff_pw):    -2.030731686080    -0.000000000000
checksum(veff_rg): -13683.018185485544
checksum(D_operator):    55.567430137267
checksum(Q_operator):    -7.404152794020
[solve] iterative solver tolerance:     0.000000000000
checksum(h_diag): 16680.475733527968
checksum(o_diag):  2381.966183569025
checksum(input spinor_wave_functions_0):    -7.228838044257    -6.854066745815
checksum(input phi0):    -7.228838044257    -6.854066745815
checksum(phi_0):    -7.228838044257    -6.854066745815
checksum(hphi_0):    29.962577117886    28.409199629140
checksum(subspace_mtrx):     0.808152740225    -0.000000000000
[diag_pseudo_potential_davidson] end of iterative diagonalization; n=0, k=0
[check_residuals] checking residuals
checksum(phi_0):    -4.713908802989    -4.469520926964
checksum(hphi_0):    18.988881672131    18.004419734111
[check_residuals] band:   0, residual l2norm:     0.000000597942
[check_residuals] band:   1, residual l2norm:     0.000000884279
[check_residuals] band:   2, residual l2norm:     0.000000884001
[check_residuals] band:   3, residual l2norm:     0.000000624228
[check_residuals] band:   4, residual l2norm:     0.000000641831
[check_residuals] band:   5, residual l2norm:     0.000000874031
[check_residuals] band:   6, residual l2norm:     0.000000615838
[check_residuals] band:   7, residual l2norm:     0.000000472439
[check_residuals] band:   8, residual l2norm:     0.000000473365
[check_residuals] band:   9, residual l2norm:     0.000000464752
[check_residuals] band:  10, residual l2norm:     0.000000412786
[check_residuals] band:  11, residual l2norm:     0.000000500477
[check_residuals] band:  12, residual l2norm:     0.000000402355
[check_residuals] band:  13, residual l2norm:     0.000000402356
[check_residuals] band:  14, residual l2norm:     0.000000402350
[check_residuals] band:  15, residual l2norm:     0.000000714123
[check_residuals] band:  16, residual l2norm:     0.000000705095
[check_residuals] band:  17, residual l2norm:     0.000000705075
[check_residuals] band:  18, residual l2norm:     0.000000485506
[check_residuals] band:  19, residual l2norm:     0.000000485600
[check_residuals] band:  20, residual l2norm:     0.000000490695
[check_residuals] band:  21, residual l2norm:     0.000000496250
[check_residuals] band:  22, residual l2norm:     0.000000807223
[check_residuals] band:  23, residual l2norm:     0.000000837672
[check_residuals] band:  24, residual l2norm:     0.000000361690
[check_residuals] band:  25, residual l2norm:     0.000000361808
[check_residuals] band:  26, residual l2norm:     0.000000409075
[check_residuals] band:  27, residual l2norm:     0.000000621530
[check_residuals] band:  28, residual l2norm:     0.000000619463
[check_residuals] band:  29, residual l2norm:     0.000000600221
[check_residuals] band:  30, residual l2norm:     0.000000912240
[check_wave_functions] checking wave-functions
[check_wave_functions] OK! Wave functions are orthonormal.
[solve] average number of iterations:     0.000000
[solve] Lowest band energies
ik :  0,    -0.651088   -0.651088   -0.651088   -0.649857   -0.649857   -0.202195   -0.066903   -0.042424   -0.042424   -0.042424
checksum(rho_mag_coarse_rg):  1469.186796660141
checksum(density_matrix_aux):     5.113722238614
checksum(density_matrix_aux):     2.645641731607
checksum(rho_aug):     4.207423566232    -0.000000000466
checksum(density_matrix):     7.851066860854    -0.000000000000
checksum(vha_rg):    -0.000000002236
checksum(vha_pw):     7.859336847483    -0.000000000000
checksum(rho_rg): 14503.831360824064
checksum(exc): -132460.300470196060
checksum(Gvec_block_0_veff_a):   -14.271479921300
checksum(D_mtrx_val(atom_t0_i0_c0)):    -0.004398959448
checksum(D_mtrx_val(atom_t0_i1_c0)):    -0.004399117162
checksum(D_mtrx_val(atom_t0_i2_c0)):    -0.004398940816
checksum(D_mtrx_val(atom_t0_i3_c0)):    -0.004398301457
checksum(D_mtrx_val(atom_t0_i4_c0)):    -0.004402941527
checksum(D_mtrx_val(atom_t0_i5_c0)):    -0.004402472903
checksum(D_mtrx_val(atom_t0_i6_c0)):    -0.004403404266
checksum(Gvec_block_0_veff_a):    -2.025803854667
checksum(D_mtrx_val(atom_t1_i0_c0)):    -0.113832940998

Charges and magnetic moments
--------------------------------------------------------------------------------
total charge          :  42.000000

Energy
--------------------------------------------------------------------------------
valence_eval_sum          :        -4.29661594
<rho|V^{XC}>              :       -30.40210110
<rho|E^{XC}>              :       -43.85244710
<mag|B^{XC}>              :         0.00000000
<rho|V^{H}>               :       107.26041465
one-electron contribution :       -81.15492948 (Ha),      -162.30985897 (Ry)
hartree contribution      :        53.63020733
xc contribution           :       -43.85244710
ewald contribution        :       -68.41309919
PAW contribution          :         0.00000000
Total energy              :      -139.79026845 (Ha),      -279.58053691 (Ry)

band gap (eV) :         0.21780392
Efermi        :         0.25391194

iteration :  24, RMS 1.450303928812E-08, energy difference : 7.990457504548E-07

+------------------------------+
| SCF iteration  25 out of 100 |
+------------------------------+
checksum(veff_pw):    -2.030731724151    -0.000000000000
checksum(veff_rg): -13683.018189106204
checksum(D_operator):    55.567430161139
checksum(Q_operator):    -7.404152794020
[solve] iterative solver tolerance:     0.000000000000
checksum(h_diag): 16680.475730557140
checksum(o_diag):  2381.966183569025
checksum(input spinor_wave_functions_0):    -4.713908802989    -4.469520926964
checksum(input phi0):    -4.713908802989    -4.469520926964
checksum(phi_0):    -4.713908802989    -4.469520926964
checksum(hphi_0):    18.988882007543    18.004420052133
checksum(subspace_mtrx):     0.808152578505    -0.000000000000
[diag_pseudo_potential_davidson] end of iterative diagonalization; n=0, k=0
[check_residuals] checking residuals
checksum(phi_0):     0.411829948319     0.390475510816
checksum(hphi_0):    -2.683107312861    -2.543993201112
[check_residuals] band:   0, residual l2norm:     0.000000614757
[check_residuals] band:   1, residual l2norm:     0.000000865978
[check_residuals] band:   2, residual l2norm:     0.000000865649
[check_residuals] band:   3, residual l2norm:     0.000000641019
[check_residuals] band:   4, residual l2norm:     0.000000658304
[check_residuals] band:   5, residual l2norm:     0.000000873894
[check_residuals] band:   6, residual l2norm:     0.000000614938
[check_residuals] band:   7, residual l2norm:     0.000000473188
[check_residuals] band:   8, residual l2norm:     0.000000473565
[check_residuals] band:   9, residual l2norm:     0.000000464714
[check_residuals] band:  10, residual l2norm:     0.000000412778
[check_residuals] band:  11, residual l2norm:     0.000000500470
[check_residuals] band:  12, residual l2norm:     0.000000402247
[check_residuals] band:  13, residual l2norm:     0.000000402243
[check_residuals] band:  14, residual l2norm:     0.000000402244
[check_residuals] band:  15, residual l2norm:     0.000000714355
[check_residuals] band:  16, residual l2norm:     0.000000705282
[check_residuals] band:  17, residual l2norm:     0.000000705336
[check_residuals] band:  18, residual l2norm:     0.000000485664
[check_residuals] band:  19, residual l2norm:     0.000000485603
[check_residuals] band:  20, residual l2norm:     0.000000490841
[check_residuals] band:  21, residual l2norm:     0.000000495784
[check_residuals] band:  22, residual l2norm:     0.000000806810
[check_residuals] band:  23, residual l2norm:     0.000000837232
[check_residuals] band:  24, residual l2norm:     0.000000361986
[check_residuals] band:  25, residual l2norm:     0.000000361885
[check_residuals] band:  26, residual l2norm:     0.000000409401
[check_residuals] band:  27, residual l2norm:     0.000000622012
[check_residuals] band:  28, residual l2norm:     0.000000620189
[check_residuals] band:  29, residual l2norm:     0.000000600129
[check_residuals] band:  30, residual l2norm:     0.000000912512
[check_wave_functions] checking wave-functions
[check_wave_functions] OK! Wave functions are orthonormal.
[solve] average number of iterations:     0.000000
[solve] Lowest band energies
ik :  0,    -0.651088   -0.651088   -0.651088   -0.649857   -0.649857   -0.202195   -0.066903   -0.042424   -0.042424   -0.042424
checksum(rho_mag_coarse_rg):  1469.186796541749
checksum(density_matrix_aux):     5.113722235292
checksum(density_matrix_aux):     2.645641731447
checksum(rho_aug):     4.207423568171    -0.000000000466
checksum(density_matrix):     7.851066854047     0.000000000000
checksum(vha_rg):    -0.000000002521
checksum(vha_pw):     7.859336843115     0.000000000000
checksum(rho_rg): 14503.831360824186
checksum(exc): -132460.300476094591
checksum(Gvec_block_0_veff_a):   -14.271479921129
checksum(D_mtrx_val(atom_t0_i0_c0)):    -0.004398959448
checksum(D_mtrx_val(atom_t0_i1_c0)):    -0.004399117161
checksum(D_mtrx_val(atom_t0_i2_c0)):    -0.004398940816
checksum(D_mtrx_val(atom_t0_i3_c0)):    -0.004398301457
checksum(D_mtrx_val(atom_t0_i4_c0)):    -0.004402941527
checksum(D_mtrx_val(atom_t0_i5_c0)):    -0.004402472903
checksum(D_mtrx_val(atom_t0_i6_c0)):    -0.004403404266
checksum(Gvec_block_0_veff_a):    -2.025803858908
checksum(D_mtrx_val(atom_t1_i0_c0)):    -0.113832941183

Charges and magnetic moments
--------------------------------------------------------------------------------
total charge          :  42.000000

Energy
--------------------------------------------------------------------------------
valence_eval_sum          :        -4.29661627
<rho|V^{XC}>              :       -30.40210109
<rho|E^{XC}>              :       -43.85244710
<mag|B^{XC}>              :         0.00000000
<rho|V^{H}>               :       107.26041456
one-electron contribution :       -81.15492974 (Ha),      -162.30985948 (Ry)
hartree contribution      :        53.63020728
xc contribution           :       -43.85244710
ewald contribution        :       -68.41309919
PAW contribution          :         0.00000000
Total energy              :      -139.79026875 (Ha),      -279.58053749 (Ry)

band gap (eV) :         0.21780389
Efermi        :         0.25391194

iteration :  25, RMS 1.325279590848E-08, energy difference : -2.923373187969E-07

+------------------------------+
| SCF iteration  26 out of 100 |
+------------------------------+
checksum(veff_pw):    -2.030731728381     0.000000000000
checksum(veff_rg): -13683.018189843266
checksum(D_operator):    55.567430164544
checksum(Q_operator):    -7.404152794020
[solve] iterative solver tolerance:     0.000000000000
checksum(h_diag): 16680.475730180042
checksum(o_diag):  2381.966183569025
checksum(input spinor_wave_functions_0):     0.411829948319     0.390475510816
checksum(input phi0):     0.411829948319     0.390475510816
checksum(phi_0):     0.411829948319     0.390475510816
checksum(hphi_0):    -2.683107316465    -2.543993204529
checksum(subspace_mtrx):     0.808152549360    -0.000000000000
[diag_pseudo_potential_davidson] end of iterative diagonalization; n=0, k=0
[check_residuals] checking residuals
checksum(phi_0):     3.787226878492     3.590884280111
checksum(hphi_0):   -16.200895272776   -15.360980240908
[check_residuals] band:   0, residual l2norm:     0.000000616304
[check_residuals] band:   1, residual l2norm:     0.000000864286
[check_residuals] band:   2, residual l2norm:     0.000000863931
[check_residuals] band:   3, residual l2norm:     0.000000646368
[check_residuals] band:   4, residual l2norm:     0.000000656576
[check_residuals] band:   5, residual l2norm:     0.000000873875
[check_residuals] band:   6, residual l2norm:     0.000000614834
[check_residuals] band:   7, residual l2norm:     0.000000473758
[check_residuals] band:   8, residual l2norm:     0.000000473047
[check_residuals] band:   9, residual l2norm:     0.000000464686
[check_residuals] band:  10, residual l2norm:     0.000000412732
[check_residuals] band:  11, residual l2norm:     0.000000500433
[check_residuals] band:  12, residual l2norm:     0.000000402256
[check_residuals] band:  13, residual l2norm:     0.000000402254
[check_residuals] band:  14, residual l2norm:     0.000000402257
[check_residuals] band:  15, residual l2norm:     0.000000714359
[check_residuals] band:  16, residual l2norm:     0.000000705229
[check_residuals] band:  17, residual l2norm:     0.000000705354
[check_residuals] band:  18, residual l2norm:     0.000000485453
[check_residuals] band:  19, residual l2norm:     0.000000485535
[check_residuals] band:  20, residual l2norm:     0.000000490708
[check_residuals] band:  21, residual l2norm:     0.000000495631
[check_residuals] band:  22, residual l2norm:     0.000000806693
[check_residuals] band:  23, residual l2norm:     0.000000837112
[check_residuals] band:  24, residual l2norm:     0.000000361846
[check_residuals] band:  25, residual l2norm:     0.000000361857
[check_residuals] band:  26, residual l2norm:     0.000000409342
[check_residuals] band:  27, residual l2norm:     0.000000621662
[check_residuals] band:  28, residual l2norm:     0.000000620397
[check_residuals] band:  29, residual l2norm:     0.000000600133
[check_residuals] band:  30, residual l2norm:     0.000000912537
[check_wave_functions] checking wave-functions
[check_wave_functions] OK! Wave functions are orthonormal.
[solve] average number of iterations:     0.000000
[solve] Lowest band energies
ik :  0,    -0.651088   -0.651088   -0.651088   -0.649857   -0.649857   -0.202195   -0.066903   -0.042424   -0.042424   -0.042424
checksum(rho_mag_coarse_rg):  1469.186796530418
checksum(density_matrix_aux):     5.113722235608
checksum(density_matrix_aux):     2.645641731948
checksum(rho_aug):     4.207423568459    -0.000000000466
checksum(density_matrix):     7.851066854915    -0.000000000000
checksum(vha_rg):     0.000000001147
checksum(vha_pw):     7.859336844285    -0.000000000000
checksum(rho_rg): 14503.831360822845
checksum(exc): -132460.300476613862
checksum(Gvec_block_0_veff_a):   -14.271479922897
checksum(D_mtrx_val(atom_t0_i0_c0)):    -0.004398959450
checksum(D_mtrx_val(atom_t0_i1_c0)):    -0.004399117163
checksum(D_mtrx_val(atom_t0_i2_c0)):    -0.004398940817
checksum(D_mtrx_val(atom_t0_i3_c0)):    -0.004398301457
checksum(D_mtrx_val(atom_t0_i4_c0)):    -0.004402941527
checksum(D_mtrx_val(atom_t0_i5_c0)):    -0.004402472903
checksum(D_mtrx_val(atom_t0_i6_c0)):    -0.004403404267
checksum(Gvec_block_0_veff_a):    -2.025803857744
checksum(D_mtrx_val(atom_t1_i0_c0)):    -0.113832941104

Charges and magnetic moments
--------------------------------------------------------------------------------
total charge          :  42.000000

Energy
--------------------------------------------------------------------------------
valence_eval_sum          :        -4.29661631
<rho|V^{XC}>              :       -30.40210109
<rho|E^{XC}>              :       -43.85244710
<mag|B^{XC}>              :         0.00000000
<rho|V^{H}>               :       107.26041460
one-electron contribution :       -81.15492982 (Ha),      -162.30985965 (Ry)
hartree contribution      :        53.63020730
xc contribution           :       -43.85244710
ewald contribution        :       -68.41309919
PAW contribution          :         0.00000000
Total energy              :      -139.79026881 (Ha),      -279.58053762 (Ry)

band gap (eV) :         0.21780390
Efermi        :         0.25391194

iteration :  26, RMS 1.317357666111E-08, energy difference : -6.309704758678E-08

+------------------------------+
| SCF iteration  27 out of 100 |
+------------------------------+
checksum(veff_pw):    -2.030731727236     0.000000000000
checksum(veff_rg): -13683.018189908404
checksum(D_operator):    55.567430162867
checksum(Q_operator):    -7.404152794020
[solve] iterative solver tolerance:     0.000000000000
checksum(h_diag): 16680.475730319868
checksum(o_diag):  2381.966183569025
checksum(input spinor_wave_functions_0):     3.787226878492     3.590884280111
checksum(input phi0):     3.787226878492     3.590884280111
checksum(phi_0):     3.787226878492     3.590884280111
checksum(hphi_0):   -16.200895264860   -15.360980233403
checksum(subspace_mtrx):     0.808152559371    -0.000000000000
[diag_pseudo_potential_davidson] end of iterative diagonalization; n=0, k=0
[check_residuals] checking residuals
checksum(phi_0):    -1.338510844029    -1.269117337796
checksum(hphi_0):     5.471087842835     5.187440076194
[check_residuals] band:   0, residual l2norm:     0.000000616438
[check_residuals] band:   1, residual l2norm:     0.000000864132
[check_residuals] band:   2, residual l2norm:     0.000000864114
[check_residuals] band:   3, residual l2norm:     0.000000644433
[check_residuals] band:   4, residual l2norm:     0.000000657953
[check_residuals] band:   5, residual l2norm:     0.000000873936
[check_residuals] band:   6, residual l2norm:     0.000000614903
[check_residuals] band:   7, residual l2norm:     0.000000473431
[check_residuals] band:   8, residual l2norm:     0.000000473263
[check_residuals] band:   9, residual l2norm:     0.000000464697
[check_residuals] band:  10, residual l2norm:     0.000000412690
[check_residuals] band:  11, residual l2norm:     0.000000500406
[check_residuals] band:  12, residual l2norm:     0.000000402309
[check_residuals] band:  13, residual l2norm:     0.000000402310
[check_residuals] band:  14, residual l2norm:     0.000000402304
[check_residuals] band:  15, residual l2norm:     0.000000714287
[check_residuals] band:  16, residual l2norm:     0.000000705200
[check_residuals] band:  17, residual l2norm:     0.000000705297
[check_residuals] band:  18, residual l2norm:     0.000000485561
[check_residuals] band:  19, residual l2norm:     0.000000485661
[check_residuals] band:  20, residual l2norm:     0.000000490822
[check_residuals] band:  21, residual l2norm:     0.000000495834
[check_residuals] band:  22, residual l2norm:     0.000000806884
[check_residuals] band:  23, residual l2norm:     0.000000837305
[check_residuals] band:  24, residual l2norm:     0.000000361921
[check_residuals] band:  25, residual l2norm:     0.000000362023
[check_residuals] band:  26, residual l2norm:     0.000000409437
[check_residuals] band:  27, residual l2norm:     0.000000621713
[check_residuals] band:  28, residual l2norm:     0.000000620364
[check_residuals] band:  29, residual l2norm:     0.000000600396
[check_residuals] band:  30, residual l2norm:     0.000000912534
[check_wave_functions] checking wave-functions
[check_wave_functions] OK! Wave functions are orthonormal.
[solve] average number of iterations:     0.000000
[solve] Lowest band energies
ik :  0,    -0.651088   -0.651088   -0.651088   -0.649857   -0.649857   -0.202195   -0.066903   -0.042424   -0.042424   -0.042424
checksum(rho_mag_coarse_rg):  1469.186796514469
checksum(density_matrix_aux):     5.113722237291
checksum(density_matrix_aux):     2.645641730577
checksum(rho_aug):     4.207423568256    -0.000000000466
checksum(density_matrix):     7.851066856450    -0.000000000000
checksum(vha_rg):    -0.000000002109
checksum(vha_pw):     7.859336763526     0.000000000000
checksum(rho_rg): 14503.831360824915
checksum(exc): -132460.300506491563
checksum(Gvec_block_0_veff_a):   -14.271479922892
checksum(D_mtrx_val(atom_t0_i0_c0)):    -0.004398959449
checksum(D_mtrx_val(atom_t0_i1_c0)):    -0.004399117162
checksum(D_mtrx_val(atom_t0_i2_c0)):    -0.004398940817
checksum(D_mtrx_val(atom_t0_i3_c0)):    -0.004398301457
checksum(D_mtrx_val(atom_t0_i4_c0)):    -0.004402941527
checksum(D_mtrx_val(atom_t0_i5_c0)):    -0.004402472903
checksum(D_mtrx_val(atom_t0_i6_c0)):    -0.004403404267
checksum(Gvec_block_0_veff_a):    -2.025803935980
checksum(D_mtrx_val(atom_t1_i0_c0)):    -0.113832944419

Charges and magnetic moments
--------------------------------------------------------------------------------
total charge          :  42.000000

Energy
--------------------------------------------------------------------------------
valence_eval_sum          :        -4.29661629
<rho|V^{XC}>              :       -30.40210093
<rho|E^{XC}>              :       -43.85244694
<mag|B^{XC}>              :         0.00000000
<rho|V^{H}>               :       107.26041305
one-electron contribution :       -81.15492842 (Ha),      -162.30985684 (Ry)
hartree contribution      :        53.63020653
xc contribution           :       -43.85244694
ewald contribution        :       -68.41309919
PAW contribution          :         0.00000000
Total energy              :      -139.79026803 (Ha),      -279.58053606 (Ry)

band gap (eV) :         0.21780390
Efermi        :         0.25391194

iteration :  27, RMS 1.313051317105E-08, energy difference : 7.812527655915E-07

+------------------------------+
| SCF iteration  28 out of 100 |
+------------------------------+
checksum(veff_pw):    -2.030731805546    -0.000000000000
checksum(veff_rg): -13683.018193643315
checksum(D_operator):    55.567430223021
checksum(Q_operator):    -7.404152794020
[solve] iterative solver tolerance:     0.000000000000
checksum(h_diag): 16680.475724028085
checksum(o_diag):  2381.966183569025
checksum(input spinor_wave_functions_0):    -1.338510844029    -1.269117337796
checksum(input phi0):    -1.338510844029    -1.269117337796
checksum(phi_0):    -1.338510844029    -1.269117337796
checksum(hphi_0):     5.471088038772     5.187440261973
checksum(subspace_mtrx):     0.808152144304     0.000000000000
[diag_pseudo_potential_davidson] end of iterative diagonalization; n=0, k=0
[check_residuals] checking residuals
checksum(phi_0):    -1.338509665903    -1.269116190509
checksum(hphi_0):     5.471085848010     5.187442080795
[check_residuals] band:   0, residual l2norm:     0.000000651278
[check_residuals] band:   1, residual l2norm:     0.000000827363
[check_residuals] band:   2, residual l2norm:     0.000000827708
[check_residuals] band:   3, residual l2norm:     0.000000673896
[check_residuals] band:   4, residual l2norm:     0.000000691679
[check_residuals] band:   5, residual l2norm:     0.000000873958
[check_residuals] band:   6, residual l2norm:     0.000000612946
[check_residuals] band:   7, residual l2norm:     0.000000473790
[check_residuals] band:   8, residual l2norm:     0.000000474619
[check_residuals] band:   9, residual l2norm:     0.000000464413
[check_residuals] band:  10, residual l2norm:     0.000000412433
[check_residuals] band:  11, residual l2norm:     0.000000500192
[check_residuals] band:  12, residual l2norm:     0.000000402323
[check_residuals] band:  13, residual l2norm:     0.000000402322
[check_residuals] band:  14, residual l2norm:     0.000000402317
[check_residuals] band:  15, residual l2norm:     0.000000714494
[check_residuals] band:  16, residual l2norm:     0.000000705303
[check_residuals] band:  17, residual l2norm:     0.000000705404
[check_residuals] band:  18, residual l2norm:     0.000000484683
[check_residuals] band:  19, residual l2norm:     0.000000484754
[check_residuals] band:  20, residual l2norm:     0.000000490085
[check_residuals] band:  21, residual l2norm:     0.000000494720
[check_residuals] band:  22, residual l2norm:     0.000000806700
[check_residuals] band:  23, residual l2norm:     0.000000837031
[check_residuals] band:  24, residual l2norm:     0.000000361708
[check_residuals] band:  25, residual l2norm:     0.000000361708
[check_residuals] band:  26, residual l2norm:     0.000000409462
[check_residuals] band:  27, residual l2norm:     0.000000622153
[check_residuals] band:  28, residual l2norm:     0.000000620619
[check_residuals] band:  29, residual l2norm:     0.000000600053
[check_residuals] band:  30, residual l2norm:     0.000000913149
[check_wave_functions] checking wave-functions
[check_wave_functions] OK! Wave functions are orthonormal.
[solve] average number of iterations:     0.000000
[solve] Lowest band energies
ik :  0,    -0.651088   -0.651088   -0.651088   -0.649857   -0.649857   -0.202195   -0.066903   -0.042424   -0.042424   -0.042424
checksum(rho_mag_coarse_rg):  1469.186796320905
checksum(density_matrix_aux):     5.113722230148
checksum(density_matrix_aux):     2.645641735676
checksum(rho_aug):     4.207423572954    -0.000000000466
checksum(density_matrix):     7.851066846258     0.000000000000
checksum(vha_rg):    -0.000000000833
checksum(vha_pw):     7.859336534893    -0.000000000000
checksum(rho_rg): 14503.831360823810
checksum(exc): -132460.300607901270
checksum(Gvec_block_0_veff_a):   -14.271479929971
checksum(D_mtrx_val(atom_t0_i0_c0)):    -0.004398959450
checksum(D_mtrx_val(atom_t0_i1_c0)):    -0.004399117163
checksum(D_mtrx_val(atom_t0_i2_c0)):    -0.004398940818
checksum(D_mtrx_val(atom_t0_i3_c0)):    -0.004398301459
checksum(D_mtrx_val(atom_t0_i4_c0)):    -0.004402941530
checksum(D_mtrx_val(atom_t0_i5_c0)):    -0.004402472906
checksum(D_mtrx_val(atom_t0_i6_c0)):    -0.004403404270
checksum(Gvec_block_0_veff_a):    -2.025804157196
checksum(D_mtrx_val(atom_t1_i0_c0)):    -0.113832953523

Charges and magnetic moments
--------------------------------------------------------------------------------
total charge          :  42.000000

Energy
--------------------------------------------------------------------------------
valence_eval_sum          :        -4.29661706
<rho|V^{XC}>              :       -30.40210046
<rho|E^{XC}>              :       -43.85244651
<mag|B^{XC}>              :         0.00000000
<rho|V^{H}>               :       107.26040887
one-electron contribution :       -81.15492547 (Ha),      -162.30985094 (Ry)
hartree contribution      :        53.63020444
xc contribution           :       -43.85244651
ewald contribution        :       -68.41309919
PAW contribution          :         0.00000000
Total energy              :      -139.79026674 (Ha),      -279.58053347 (Ry)

band gap (eV) :         0.21780389
Efermi        :         0.25391194

iteration :  28, RMS 1.051955718438E-08, energy difference : 1.292072681736E-06

+------------------------------+
| SCF iteration  29 out of 100 |
+------------------------------+
checksum(veff_pw):    -2.030732026542     0.000000000000
checksum(veff_rg): -13683.018206319244
checksum(D_operator):    55.567430375825
checksum(Q_operator):    -7.404152794020
[solve] iterative solver tolerance:     0.000000000000
checksum(h_diag): 16680.475706632980
checksum(o_diag):  2381.966183569025
checksum(input spinor_wave_functions_0):    -1.338509665903    -1.269116190509
checksum(input phi0):    -1.338509665903    -1.269116190509
checksum(phi_0):    -1.338509665903    -1.269116190509
checksum(hphi_0):     5.471086400129     5.187442604291
checksum(subspace_mtrx):     0.808151153635    -0.000000000000
[diag_pseudo_potential_davidson] end of iterative diagonalization; n=0, k=0
[check_residuals] checking residuals
checksum(phi_0):     0.411829299591     0.390479057880
checksum(hphi_0):    -2.683103812594    -2.544000330461
[check_residuals] band:   0, residual l2norm:     0.000000753762
[check_residuals] band:   1, residual l2norm:     0.000000731586
[check_residuals] band:   2, residual l2norm:     0.000000731490
[check_residuals] band:   3, residual l2norm:     0.000000776271
[check_residuals] band:   4, residual l2norm:     0.000000794320
[check_residuals] band:   5, residual l2norm:     0.000000874068
[check_residuals] band:   6, residual l2norm:     0.000000607905
[check_residuals] band:   7, residual l2norm:     0.000000476064
[check_residuals] band:   8, residual l2norm:     0.000000477135
[check_residuals] band:   9, residual l2norm:     0.000000464054
[check_residuals] band:  10, residual l2norm:     0.000000411827
[check_residuals] band:  11, residual l2norm:     0.000000499698
[check_residuals] band:  12, residual l2norm:     0.000000402195
[check_residuals] band:  13, residual l2norm:     0.000000402199
[check_residuals] band:  14, residual l2norm:     0.000000402196
[check_residuals] band:  15, residual l2norm:     0.000000715264
[check_residuals] band:  16, residual l2norm:     0.000000706037
[check_residuals] band:  17, residual l2norm:     0.000000705939
[check_residuals] band:  18, residual l2norm:     0.000000483323
[check_residuals] band:  19, residual l2norm:     0.000000483421
[check_residuals] band:  20, residual l2norm:     0.000000489148
[check_residuals] band:  21, residual l2norm:     0.000000492161
[check_residuals] band:  22, residual l2norm:     0.000000805848
[check_residuals] band:  23, residual l2norm:     0.000000835980
[check_residuals] band:  24, residual l2norm:     0.000000361694
[check_residuals] band:  25, residual l2norm:     0.000000361717
[check_residuals] band:  26, residual l2norm:     0.000000410248
[check_residuals] band:  27, residual l2norm:     0.000000624596
[check_residuals] band:  28, residual l2norm:     0.000000621182
[check_residuals] band:  29, residual l2norm:     0.000000600073
[check_residuals] band:  30, residual l2norm:     0.000000914958
[check_wave_functions] checking wave-functions
[check_wave_functions] OK! Wave functions are orthonormal.
[solve] average number of iterations:     0.000000
[solve] Lowest band energies
ik :  0,    -0.651088   -0.651088   -0.651088   -0.649857   -0.649857   -0.202195   -0.066903   -0.042424   -0.042424   -0.042424
checksum(rho_mag_coarse_rg):  1469.186795708678
checksum(density_matrix_aux):     5.113722213780
checksum(density_matrix_aux):     2.645641744497
checksum(rho_aug):     4.207423585488    -0.000000000466
checksum(density_matrix):     7.851066819972    -0.000000000000
checksum(vha_rg):    -0.000000002546
checksum(vha_pw):     7.859336438128    -0.000000000000
checksum(rho_rg): 14503.831360825861
checksum(exc): -132460.300655042054
checksum(Gvec_block_0_veff_a):   -14.271479933091
checksum(D_mtrx_val(atom_t0_i0_c0)):    -0.004398959450
checksum(D_mtrx_val(atom_t0_i1_c0)):    -0.004399117163
checksum(D_mtrx_val(atom_t0_i2_c0)):    -0.004398940818
checksum(D_mtrx_val(atom_t0_i3_c0)):    -0.004398301461
checksum(D_mtrx_val(atom_t0_i4_c0)):    -0.004402941532
checksum(D_mtrx_val(atom_t0_i5_c0)):    -0.004402472908
checksum(D_mtrx_val(atom_t0_i6_c0)):    -0.004403404271
checksum(Gvec_block_0_veff_a):    -2.025804250841
checksum(D_mtrx_val(atom_t1_i0_c0)):    -0.113832957389

Charges and magnetic moments
--------------------------------------------------------------------------------
total charge          :  42.000000

Energy
--------------------------------------------------------------------------------
valence_eval_sum          :        -4.29661911
<rho|V^{XC}>              :       -30.40210026
<rho|E^{XC}>              :       -43.85244633
<mag|B^{XC}>              :         0.00000000
<rho|V^{H}>               :       107.26040709
one-electron contribution :       -81.15492594 (Ha),      -162.30985188 (Ry)
hartree contribution      :        53.63020355
xc contribution           :       -43.85244633
ewald contribution        :       -68.41309919
PAW contribution          :         0.00000000
Total energy              :      -139.79026792 (Ha),      -279.58053583 (Ry)

band gap (eV) :         0.21780385
Efermi        :         0.25391194

iteration :  29, RMS 3.123357713787E-09, energy difference : -1.179201035484E-06

+------------------------------+
| SCF iteration  30 out of 100 |
+------------------------------+
checksum(veff_pw):    -2.030732120088     0.000000000000
checksum(veff_rg): -13683.018212209539
checksum(D_operator):    55.567430441370
checksum(Q_operator):    -7.404152794020
[solve] iterative solver tolerance:     0.000000000000
checksum(h_diag): 16680.475699220704
checksum(o_diag):  2381.966183569025
checksum(input spinor_wave_functions_0):     0.411829299591     0.390479057880
checksum(input phi0):     0.411829299591     0.390479057880
checksum(phi_0):     0.411829299591     0.390479057880
checksum(hphi_0):    -2.683103894396    -2.544000408023
checksum(subspace_mtrx):     0.808150693088    -0.000000000000
[diag_pseudo_potential_davidson] end of iterative diagonalization; n=0, k=0
[check_residuals] checking residuals
checksum(phi_0):    -4.713908348462    -4.469521103533
checksum(hphi_0):    18.988881751226    18.004424140844
[check_residuals] band:   0, residual l2norm:     0.000000799353
[check_residuals] band:   1, residual l2norm:     0.000000693830
[check_residuals] band:   2, residual l2norm:     0.000000693512
[check_residuals] band:   3, residual l2norm:     0.000000821796
[check_residuals] band:   4, residual l2norm:     0.000000839722
[check_residuals] band:   5, residual l2norm:     0.000000874156
[check_residuals] band:   6, residual l2norm:     0.000000605954
[check_residuals] band:   7, residual l2norm:     0.000000477176
[check_residuals] band:   8, residual l2norm:     0.000000478156
[check_residuals] band:   9, residual l2norm:     0.000000463950
[check_residuals] band:  10, residual l2norm:     0.000000411585
[check_residuals] band:  11, residual l2norm:     0.000000499497
[check_residuals] band:  12, residual l2norm:     0.000000402140
[check_residuals] band:  13, residual l2norm:     0.000000402136
[check_residuals] band:  14, residual l2norm:     0.000000402141
[check_residuals] band:  15, residual l2norm:     0.000000715672
[check_residuals] band:  16, residual l2norm:     0.000000706251
[check_residuals] band:  17, residual l2norm:     0.000000706377
[check_residuals] band:  18, residual l2norm:     0.000000482740
[check_residuals] band:  19, residual l2norm:     0.000000482813
[check_residuals] band:  20, residual l2norm:     0.000000488725
[check_residuals] band:  21, residual l2norm:     0.000000491026
[check_residuals] band:  22, residual l2norm:     0.000000805478
[check_residuals] band:  23, residual l2norm:     0.000000835524
[check_residuals] band:  24, residual l2norm:     0.000000361679
[check_residuals] band:  25, residual l2norm:     0.000000361732
[check_residuals] band:  26, residual l2norm:     0.000000410574
[check_residuals] band:  27, residual l2norm:     0.000000625172
[check_residuals] band:  28, residual l2norm:     0.000000622164
[check_residuals] band:  29, residual l2norm:     0.000000599715
[check_residuals] band:  30, residual l2norm:     0.000000915747
[check_wave_functions] checking wave-functions
[check_wave_functions] OK! Wave functions are orthonormal.
[solve] average number of iterations:     0.000000
[solve] Lowest band energies
ik :  0,    -0.651088   -0.651088   -0.651088   -0.649857   -0.649857   -0.202195   -0.066903   -0.042424   -0.042424   -0.042424
checksum(rho_mag_coarse_rg):  1469.186795445311
checksum(density_matrix_aux):     5.113722208261
checksum(density_matrix_aux):     2.645641748361
checksum(rho_aug):     4.207423590825    -0.000000000466
checksum(density_matrix):     7.851066811323    -0.000000000000
checksum(vha_rg):     0.000000001995
checksum(vha_pw):     7.859336438007    -0.000000000000
checksum(rho_rg): 14503.831360823893
checksum(exc): -132460.300655423780
checksum(Gvec_block_0_veff_a):   -14.271479933023
checksum(D_mtrx_val(atom_t0_i0_c0)):    -0.004398959450
checksum(D_mtrx_val(atom_t0_i1_c0)):    -0.004399117163
checksum(D_mtrx_val(atom_t0_i2_c0)):    -0.004398940818
checksum(D_mtrx_val(atom_t0_i3_c0)):    -0.004398301461
checksum(D_mtrx_val(atom_t0_i4_c0)):    -0.004402941532
checksum(D_mtrx_val(atom_t0_i5_c0)):    -0.004402472908
checksum(D_mtrx_val(atom_t0_i6_c0)):    -0.004403404271
checksum(Gvec_block_0_veff_a):    -2.025804250962
checksum(D_mtrx_val(atom_t1_i0_c0)):    -0.113832957396

Charges and magnetic moments
--------------------------------------------------------------------------------
total charge          :  42.000000

Energy
--------------------------------------------------------------------------------
valence_eval_sum          :        -4.29661998
<rho|V^{XC}>              :       -30.40210026
<rho|E^{XC}>              :       -43.85244633
<mag|B^{XC}>              :         0.00000000
<rho|V^{H}>               :       107.26040709
one-electron contribution :       -81.15492681 (Ha),      -162.30985362 (Ry)
hartree contribution      :        53.63020354
xc contribution           :       -43.85244633
ewald contribution        :       -68.41309919
PAW contribution          :         0.00000000
Total energy              :      -139.79026879 (Ha),      -279.58053757 (Ry)

band gap (eV) :         0.21780384
Efermi        :         0.25391194

iteration :  30, RMS 8.617095099580E-12, energy difference : -8.721852964300E-07

+------------------------------+
| SCF iteration  31 out of 100 |
+------------------------------+
checksum(veff_pw):    -2.030732120206    -0.000000000000
checksum(veff_rg): -13683.018212260429
checksum(D_operator):    55.567430441581
checksum(Q_operator):    -7.404152794020
[solve] iterative solver tolerance:     0.000000000000
checksum(h_diag): 16680.475699204766
checksum(o_diag):  2381.966183569025
checksum(input spinor_wave_functions_0):    -4.713908348462    -4.469521103533
checksum(input phi0):    -4.713908348462    -4.469521103533
checksum(phi_0):    -4.713908348462    -4.469521103533
checksum(hphi_0):    18.988881752246    18.004424141811
checksum(subspace_mtrx):     0.808150692635     0.000000000000
[diag_pseudo_potential_davidson] end of iterative diagonalization; n=0, k=0
[check_residuals] checking residuals
checksum(phi_0):    -2.103099198906    -1.994070666077
checksum(hphi_0):     8.290589815638     7.860787584464
[check_residuals] band:   0, residual l2norm:     0.000000798519
[check_residuals] band:   1, residual l2norm:     0.000000694431
[check_residuals] band:   2, residual l2norm:     0.000000693855
[check_residuals] band:   3, residual l2norm:     0.000000822107
[check_residuals] band:   4, residual l2norm:     0.000000839492
[check_residuals] band:   5, residual l2norm:     0.000000874156
[check_residuals] band:   6, residual l2norm:     0.000000605948
[check_residuals] band:   7, residual l2norm:     0.000000477118
[check_residuals] band:   8, residual l2norm:     0.000000478205
[check_residuals] band:   9, residual l2norm:     0.000000463936
[check_residuals] band:  10, residual l2norm:     0.000000411571
[check_residuals] band:  11, residual l2norm:     0.000000499485
[check_residuals] band:  12, residual l2norm:     0.000000402149
[check_residuals] band:  13, residual l2norm:     0.000000402147
[check_residuals] band:  14, residual l2norm:     0.000000402146
[check_residuals] band:  15, residual l2norm:     0.000000715675
[check_residuals] band:  16, residual l2norm:     0.000000706229
[check_residuals] band:  17, residual l2norm:     0.000000706374
[check_residuals] band:  18, residual l2norm:     0.000000482774
[check_residuals] band:  19, residual l2norm:     0.000000482754
[check_residuals] band:  20, residual l2norm:     0.000000488712
[check_residuals] band:  21, residual l2norm:     0.000000491013
[check_residuals] band:  22, residual l2norm:     0.000000805471
[check_residuals] band:  23, residual l2norm:     0.000000835517
[check_residuals] band:  24, residual l2norm:     0.000000361724
[check_residuals] band:  25, residual l2norm:     0.000000361681
[check_residuals] band:  26, residual l2norm:     0.000000410572
[check_residuals] band:  27, residual l2norm:     0.000000624399
[check_residuals] band:  28, residual l2norm:     0.000000622491
[check_residuals] band:  29, residual l2norm:     0.000000600174
[check_residuals] band:  30, residual l2norm:     0.000000915748
[check_wave_functions] checking wave-functions
[check_wave_functions] OK! Wave functions are orthonormal.
[solve] average number of iterations:     0.000000
[solve] Lowest band energies
ik :  0,    -0.651088   -0.651088   -0.651088   -0.649857   -0.649857   -0.202195   -0.066903   -0.042424   -0.042424   -0.042424
checksum(rho_mag_coarse_rg):  1469.186795446074
checksum(density_matrix_aux):     5.113722208161
checksum(density_matrix_aux):     2.645641748459
checksum(rho_aug):     4.207423590843    -0.000000000466
checksum(density_matrix):     7.851066811229    -0.000000000000
checksum(vha_rg):    -0.000000000360
checksum(vha_pw):     7.859336437998    -0.000000000000
checksum(rho_rg): 14503.831360824932
checksum(exc): -132460.300655642583
checksum(Gvec_block_0_veff_a):   -14.271479933027
checksum(D_mtrx_val(atom_t0_i0_c0)):    -0.004398959450
checksum(D_mtrx_val(atom_t0_i1_c0)):    -0.004399117163
checksum(D_mtrx_val(atom_t0_i2_c0)):    -0.004398940818
checksum(D_mtrx_val(atom_t0_i3_c0)):    -0.004398301461
checksum(D_mtrx_val(atom_t0_i4_c0)):    -0.004402941532
checksum(D_mtrx_val(atom_t0_i5_c0)):    -0.004402472908
checksum(D_mtrx_val(atom_t0_i6_c0)):    -0.004403404271
checksum(Gvec_block_0_veff_a):    -2.025804250971
checksum(D_mtrx_val(atom_t1_i0_c0)):    -0.113832957397

Charges and magnetic moments
--------------------------------------------------------------------------------
total charge          :  42.000000

Energy
--------------------------------------------------------------------------------
valence_eval_sum          :        -4.29661999
<rho|V^{XC}>              :       -30.40210026
<rho|E^{XC}>              :       -43.85244633
<mag|B^{XC}>              :         0.00000000
<rho|V^{H}>               :       107.26040709
one-electron contribution :       -81.15492681 (Ha),      -162.30985363 (Ry)
hartree contribution      :        53.63020354
xc contribution           :       -43.85244633
ewald contribution        :       -68.41309919
PAW contribution          :         0.00000000
Total energy              :      -139.79026879 (Ha),      -279.58053758 (Ry)

band gap (eV) :         0.21780384
Efermi        :         0.25391194

iteration :  31, RMS 1.592134502213E-12, energy difference : -1.711271124805E-09

+------------------------------+
| SCF iteration  32 out of 100 |
+------------------------------+
checksum(veff_pw):    -2.030732120215     0.000000000000
checksum(veff_rg): -13683.018212288725
checksum(D_operator):    55.567430441616
checksum(Q_operator):    -7.404152794020
[solve] iterative solver tolerance:     0.000000000000
checksum(h_diag): 16680.475699202158
checksum(o_diag):  2381.966183569025
checksum(input spinor_wave_functions_0):    -2.103099198906    -1.994070666077
checksum(input phi0):    -2.103099198906    -1.994070666077
checksum(phi_0):    -2.103099198906    -1.994070666077
checksum(hphi_0):     8.290589815678     7.860787584502
checksum(subspace_mtrx):     0.808150692561     0.000000000000
[diag_pseudo_potential_davidson] end of iterative diagonalization; n=0, k=0
[check_residuals] checking residuals
checksum(phi_0):     3.787071612184     3.591048047081
checksum(hphi_0):   -16.200208180003   -15.361712979868
[check_residuals] band:   0, residual l2norm:     0.000000798781
[check_residuals] band:   1, residual l2norm:     0.000000693756
[check_residuals] band:   2, residual l2norm:     0.000000694227
[check_residuals] band:   3, residual l2norm:     0.000000824263
[check_residuals] band:   4, residual l2norm:     0.000000837379
[check_residuals] band:   5, residual l2norm:     0.000000874155
[check_residuals] band:   6, residual l2norm:     0.000000605949
[check_residuals] band:   7, residual l2norm:     0.000000477177
[check_residuals] band:   8, residual l2norm:     0.000000478149
[check_residuals] band:   9, residual l2norm:     0.000000463933
[check_residuals] band:  10, residual l2norm:     0.000000411570
[check_residuals] band:  11, residual l2norm:     0.000000499484
[check_residuals] band:  12, residual l2norm:     0.000000402149
[check_residuals] band:  13, residual l2norm:     0.000000402150
[check_residuals] band:  14, residual l2norm:     0.000000402144
[check_residuals] band:  15, residual l2norm:     0.000000715674
[check_residuals] band:  16, residual l2norm:     0.000000706256
[check_residuals] band:  17, residual l2norm:     0.000000706347
[check_residuals] band:  18, residual l2norm:     0.000000482815
[check_residuals] band:  19, residual l2norm:     0.000000482712
[check_residuals] band:  20, residual l2norm:     0.000000488705
[check_residuals] band:  21, residual l2norm:     0.000000491009
[check_residuals] band:  22, residual l2norm:     0.000000805468
[check_residuals] band:  23, residual l2norm:     0.000000835514
[check_residuals] band:  24, residual l2norm:     0.000000361599
[check_residuals] band:  25, residual l2norm:     0.000000361804
[check_residuals] band:  26, residual l2norm:     0.000000410570
[check_residuals] band:  27, residual l2norm:     0.000000622210
[check_residuals] band:  28, residual l2norm:     0.000000624916
[check_residuals] band:  29, residual l2norm:     0.000000599924
[check_residuals] band:  30, residual l2norm:     0.000000915748
[check_wave_functions] checking wave-functions
[check_wave_functions] OK! Wave functions are orthonormal.
[solve] average number of iterations:     0.000000
[solve] Lowest band energies
ik :  0,    -0.651088   -0.651088   -0.651088   -0.649857   -0.649857   -0.202195   -0.066903   -0.042424   -0.042424   -0.042424
checksum(rho_mag_coarse_rg):  1469.186795445980
checksum(density_matrix_aux):     5.113722208187
checksum(density_matrix_aux):     2.645641748463
checksum(rho_aug):     4.207423590845    -0.000000000466
checksum(density_matrix):     7.851066811275    -0.000000000000
checksum(vha_rg):     0.000000000018
checksum(vha_pw):     7.859336437998    -0.000000000000
checksum(rho_rg): 14503.831360824624
checksum(exc): -132460.300655649276
checksum(Gvec_block_0_veff_a):   -14.271479933026
checksum(D_mtrx_val(atom_t0_i0_c0)):    -0.004398959450
checksum(D_mtrx_val(atom_t0_i1_c0)):    -0.004399117163
checksum(D_mtrx_val(atom_t0_i2_c0)):    -0.004398940818
checksum(D_mtrx_val(atom_t0_i3_c0)):    -0.004398301461
checksum(D_mtrx_val(atom_t0_i4_c0)):    -0.004402941532
checksum(D_mtrx_val(atom_t0_i5_c0)):    -0.004402472908
checksum(D_mtrx_val(atom_t0_i6_c0)):    -0.004403404271
checksum(Gvec_block_0_veff_a):    -2.025804250971
checksum(D_mtrx_val(atom_t1_i0_c0)):    -0.113832957397

Charges and magnetic moments
--------------------------------------------------------------------------------
total charge          :  42.000000

Energy
--------------------------------------------------------------------------------
valence_eval_sum          :        -4.29661999
<rho|V^{XC}>              :       -30.40210026
<rho|E^{XC}>              :       -43.85244633
<mag|B^{XC}>              :         0.00000000
<rho|V^{H}>               :       107.26040709
one-electron contribution :       -81.15492681 (Ha),      -162.30985363 (Ry)
hartree contribution      :        53.63020354
xc contribution           :       -43.85244633
ewald contribution        :       -68.41309919
PAW contribution          :         0.00000000
Total energy              :      -139.79026879 (Ha),      -279.58053758 (Ry)

band gap (eV) :         0.21780384
Efermi        :         0.25391194

iteration :  32, RMS 1.001594147113E-13, energy difference : -2.136175680789E-10

+------------------------------+
| SCF iteration  33 out of 100 |
+------------------------------+
checksum(veff_pw):    -2.030732120215    -0.000000000000
checksum(veff_rg): -13683.018212289224
checksum(D_operator):    55.567430441617
checksum(Q_operator):    -7.404152794020
[solve] iterative solver tolerance:     0.000000000000
checksum(h_diag): 16680.475699202201
checksum(o_diag):  2381.966183569025
checksum(input spinor_wave_functions_0):     3.787071612184     3.591048047081
checksum(input phi0):     3.787071612184     3.591048047081
checksum(phi_0):     3.787071612184     3.591048047081
checksum(hphi_0):   -16.200208180002   -15.361712979867
checksum(subspace_mtrx):     0.808150692566     0.000000000000
[diag_pseudo_potential_davidson] end of iterative diagonalization; n=0, k=0
[check_residuals] checking residuals
checksum(phi_0):     3.799610162563     3.577781795515
checksum(hphi_0):   -16.251983948798   -15.306937721304
[check_residuals] band:   0, residual l2norm:     0.000000798219
[check_residuals] band:   1, residual l2norm:     0.000000694208
[check_residuals] band:   2, residual l2norm:     0.000000694422
[check_residuals] band:   3, residual l2norm:     0.000000821941
[check_residuals] band:   4, residual l2norm:     0.000000839659
[check_residuals] band:   5, residual l2norm:     0.000000874155
[check_residuals] band:   6, residual l2norm:     0.000000605949
[check_residuals] band:   7, residual l2norm:     0.000000477173
[check_residuals] band:   8, residual l2norm:     0.000000478139
[check_residuals] band:   9, residual l2norm:     0.000000463946
[check_residuals] band:  10, residual l2norm:     0.000000411569
[check_residuals] band:  11, residual l2norm:     0.000000499485
[check_residuals] band:  12, residual l2norm:     0.000000402146
[check_residuals] band:  13, residual l2norm:     0.000000402150
[check_residuals] band:  14, residual l2norm:     0.000000402147
[check_residuals] band:  15, residual l2norm:     0.000000715681
[check_residuals] band:  16, residual l2norm:     0.000000706252
[check_residuals] band:  17, residual l2norm:     0.000000706344
[check_residuals] band:  18, residual l2norm:     0.000000482749
[check_residuals] band:  19, residual l2norm:     0.000000482773
[check_residuals] band:  20, residual l2norm:     0.000000488710
[check_residuals] band:  21, residual l2norm:     0.000000491009
[check_residuals] band:  22, residual l2norm:     0.000000805468
[check_residuals] band:  23, residual l2norm:     0.000000835515
[check_residuals] band:  24, residual l2norm:     0.000000361665
[check_residuals] band:  25, residual l2norm:     0.000000361736
[check_residuals] band:  26, residual l2norm:     0.000000410572
[check_residuals] band:  27, residual l2norm:     0.000000623634
[check_residuals] band:  28, residual l2norm:     0.000000623485
[check_residuals] band:  29, residual l2norm:     0.000000599933
[check_residuals] band:  30, residual l2norm:     0.000000915748
[check_wave_functions] checking wave-functions
[check_wave_functions] OK! Wave functions are orthonormal.
[solve] average number of iterations:     0.000000
[solve] Lowest band energies
ik :  0,    -0.651088   -0.651088   -0.651088   -0.649857   -0.649857   -0.202195   -0.066903   -0.042424   -0.042424   -0.042424
checksum(rho_mag_coarse_rg):  1469.186795445973
checksum(density_matrix_aux):     5.113722208187
checksum(density_matrix_aux):     2.645641748462
checksum(rho_aug):     4.207423590845    -0.000000000466
checksum(density_matrix):     7.851066811276     0.000000000000
checksum(vha_rg):    -0.000000000869
checksum(vha_pw):     7.859336437998    -0.000000000000
checksum(rho_rg): 14503.831360824848
checksum(exc): -132460.300655643136
checksum(Gvec_block_0_veff_a):   -14.271479933026
checksum(D_mtrx_val(atom_t0_i0_c0)):    -0.004398959450
checksum(D_mtrx_val(atom_t0_i1_c0)):    -0.004399117163
checksum(D_mtrx_val(atom_t0_i2_c0)):    -0.004398940818
checksum(D_mtrx_val(atom_t0_i3_c0)):    -0.004398301461
checksum(D_mtrx_val(atom_t0_i4_c0)):    -0.004402941532
checksum(D_mtrx_val(atom_t0_i5_c0)):    -0.004402472908
checksum(D_mtrx_val(atom_t0_i6_c0)):    -0.004403404271
checksum(Gvec_block_0_veff_a):    -2.025804250971
checksum(D_mtrx_val(atom_t1_i0_c0)):    -0.113832957397

Charges and magnetic moments
--------------------------------------------------------------------------------
total charge          :  42.000000

Energy
--------------------------------------------------------------------------------
valence_eval_sum          :        -4.29661999
<rho|V^{XC}>              :       -30.40210026
<rho|E^{XC}>              :       -43.85244633
<mag|B^{XC}>              :         0.00000000
<rho|V^{H}>               :       107.26040709
one-electron contribution :       -81.15492681 (Ha),      -162.30985363 (Ry)
hartree contribution      :        53.63020354
xc contribution           :       -43.85244633
ewald contribution        :       -68.41309919
PAW contribution          :         0.00000000
Total energy              :      -139.79026879 (Ha),      -279.58053758 (Ry)

band gap (eV) :         0.21780384
Efermi        :         0.25391194

iteration :  33, RMS 2.158417685324E-14, energy difference : -1.364242052659E-12

converged after 34 SCF iterations!
checksum(local_potential_pw):    -8.252838016522     0.000000000000
checksum(local_potential_rg): 22996.154957349856
checksum(vha_rg):    -0.000000000869
checksum(vha_pw):     7.859336437998    -0.000000000000
checksum(rho_rg): 14503.831360824848
checksum(exc): -132460.300655643136
checksum(Gvec_block_0_veff_a):   -14.271479933026
checksum(D_mtrx_val(atom_t0_i0_c0)):    -0.004398959450
checksum(D_mtrx_val(atom_t0_i1_c0)):    -0.004399117163
checksum(D_mtrx_val(atom_t0_i2_c0)):    -0.004398940818
checksum(D_mtrx_val(atom_t0_i3_c0)):    -0.004398301461
checksum(D_mtrx_val(atom_t0_i4_c0)):    -0.004402941532
checksum(D_mtrx_val(atom_t0_i5_c0)):    -0.004402472908
checksum(D_mtrx_val(atom_t0_i6_c0)):    -0.004403404271
checksum(Gvec_block_0_veff_a):    -2.025804250971
checksum(D_mtrx_val(atom_t1_i0_c0)):    -0.113832957397
checksum(veff_pw):    -2.030732120215    -0.000000000000
checksum(veff_rg): -13683.018212288422
checksum(D_operator):    55.567430441616
checksum(Q_operator):    -7.404152794020
checksum(subspace_mtrx):     0.981113483827     0.000000000000
[diag_S_davidson] step: 0, current subspace size: 1, maximum subspace size: 4
checksum(subspace_mtrx_old):     0.981113483827     0.000000000000
checksum(subspace_mtrx):     1.613536197418     0.000000000000
[diag_S_davidson] step: 1, current subspace size: 2, maximum subspace size: 4
checksum(subspace_mtrx_old):     1.613536197418     0.000000000000
checksum(subspace_mtrx):     4.816186565727    -0.000000000000
[diag_S_davidson] step: 2, current subspace size: 3, maximum subspace size: 4
checksum(subspace_mtrx_old):     4.816186565727     0.000000000000
checksum(subspace_mtrx):    27.058984076155    -0.000000000000
[diag_S_davidson] step: 3, current subspace size: 4, maximum subspace size: 4
[diag_S_davidson] subspace size limit reached
checksum(subspace_mtrx_old):     0.196121631222     0.000000000000
checksum(subspace_mtrx):     1.306681455362    -0.000000000000
[diag_S_davidson] step: 4, current subspace size: 2, maximum subspace size: 4
checksum(subspace_mtrx_old):     1.306681455362     0.000000000000
checksum(subspace_mtrx):    14.978051696502    -0.000000000000
[diag_S_davidson] step: 5, current subspace size: 3, maximum subspace size: 4
checksum(subspace_mtrx_old):    14.978051696502     0.000000000000
checksum(subspace_mtrx):     7.677481450082    -0.000000000000
[diag_S_davidson] step: 6, current subspace size: 4, maximum subspace size: 4
[diag_S_davidson] subspace size limit reached
checksum(subspace_mtrx_old):     0.182019369452     0.000000000000
checksum(subspace_mtrx):     1.817277394771    -0.000000000000
[diag_S_davidson] step: 7, current subspace size: 2, maximum subspace size: 4
checksum(subspace_mtrx_old):     1.817277394771     0.000000000000
checksum(subspace_mtrx):    22.076500490231     0.000000000000
[diag_S_davidson] step: 8, current subspace size: 3, maximum subspace size: 4
checksum(subspace_mtrx_old):    22.076500490231     0.000000000000
checksum(subspace_mtrx):    19.425870959544    -0.000000000000
[diag_S_davidson] step: 9, current subspace size: 4, maximum subspace size: 4
[diag_S_davidson] subspace size limit reached
checksum(subspace_mtrx_old):     0.181852873443     0.000000000000
checksum(subspace_mtrx):     2.817861413175     0.000000000000
[diag_S_davidson] step: 10, current subspace size: 2, maximum subspace size: 4
checksum(subspace_mtrx_old):     2.817861413175     0.000000000000
checksum(subspace_mtrx):    25.184491685336     0.000000000000
[diag_S_davidson] step: 11, current subspace size: 3, maximum subspace size: 4
checksum(subspace_mtrx_old):    25.184491685336     0.000000000000
checksum(subspace_mtrx):    22.723499082735     0.000000000000
[diag_S_davidson] step: 12, current subspace size: 4, maximum subspace size: 4
[diag_S_davidson] subspace size limit reached
checksum(subspace_mtrx_old):     0.181741126893     0.000000000000
checksum(subspace_mtrx):     2.676761564880    -0.000000000000
[diag_S_davidson] step: 13, current subspace size: 2, maximum subspace size: 4
checksum(subspace_mtrx_old):     2.676761564880     0.000000000000
checksum(subspace_mtrx):    24.950925001204     0.000000000000
[diag_S_davidson] step: 14, current subspace size: 3, maximum subspace size: 4
checksum(subspace_mtrx_old):    24.950925001204     0.000000000000
checksum(subspace_mtrx):    23.223349518968    -0.000000000000
[diag_S_davidson] step: 15, current subspace size: 4, maximum subspace size: 4
[diag_S_davidson] subspace size limit reached
checksum(subspace_mtrx_old):     0.181636905341     0.000000000000
checksum(subspace_mtrx):     2.735961073795    -0.000000000000
[diag_S_davidson] step: 16, current subspace size: 2, maximum subspace size: 4
checksum(subspace_mtrx_old):     2.735961073795     0.000000000000
checksum(subspace_mtrx):    24.786725201146    -0.000000000000
[diag_S_davidson] step: 17, current subspace size: 3, maximum subspace size: 4
checksum(subspace_mtrx_old):    24.786725201146     0.000000000000
checksum(subspace_mtrx):    22.189051164639     0.000000000000
[diag_S_davidson] step: 18, current subspace size: 4, maximum subspace size: 4
[diag_S_davidson] subspace size limit reached
checksum(subspace_mtrx_old):     0.181543977406     0.000000000000
checksum(subspace_mtrx):     2.386437277637     0.000000000000
[diag_S_davidson] step: 19, current subspace size: 2, maximum subspace size: 4
checksum(initial_phi0):     6.994101047818    -0.000000000000
checksum(phi_0):     6.994101047818    -0.000000000000
checksum(hphi_0):   -25.299742611062    -0.000297385124
checksum(subspace_mtrx):    35.838064398872     0.000000000000
[initialize_subspace] minimum eigen-value of the overlap matrix:     0.161084406299
checksum(subspace_mtrx):    -3.941473897481    -0.000000000000
checksum(subspace_mtrx):    35.838064398872     0.000000000000
checksum(evec):    -3.345827181714    -2.752960200981
checksum(eval):     1.545764564441
[initialize_subspace] eval[0]= -0.6508542017694715
[initialize_subspace] eval[1]= -0.6508541394527091
[initialize_subspace] eval[2]= -0.6508531863393049
[initialize_subspace] eval[3]= -0.6496470153172560
[initialize_subspace] eval[4]= -0.6496459209641678
[initialize_subspace] eval[5]= -0.1995410224761703
[initialize_subspace] eval[6]= -0.0618975958748588
[initialize_subspace] eval[7]= -0.0378338187905210
[initialize_subspace] eval[8]= -0.0378338152228604
[initialize_subspace] eval[9]= -0.0378337992699671
[initialize_subspace] eval[10]= -0.0370277631632527
[initialize_subspace] eval[11]= -0.0370277596188036
[initialize_subspace] eval[12]=  0.1411753523774879
[initialize_subspace] eval[13]=  0.1411753523918283
[initialize_subspace] eval[14]=  0.1411753523918286
[initialize_subspace] eval[15]=  0.1425934034752747
[initialize_subspace] eval[16]=  0.1425934141353779
[initialize_subspace] eval[17]=  0.1425934225232987
[initialize_subspace] eval[18]=  0.2700112535699472
[initialize_subspace] eval[19]=  0.2700113215157394
[initialize_subspace] eval[20]=  0.2700113338112299
[initialize_subspace] eval[21]=  0.3394808497137412
[initialize_subspace] eval[22]=  0.3534638780708535
[initialize_subspace] eval[23]=  0.3534639593998211
[initialize_subspace] eval[24]=  0.3543253659880938
[initialize_subspace] eval[25]=  0.3543257864491212
[initialize_subspace] eval[26]=  0.3543260341675595
[initialize_subspace] eval[27]=  0.3683711439439523
[initialize_subspace] eval[28]=  0.3683719439649608
[initialize_subspace] eval[29]=  0.3684022913053688
[initialize_subspace] eval[30]=  0.3707431435043658
checksum(initial_spinor_wave_functions_0):     0.722086797223    -3.773058203329
checksum(initial_spinor_wave_functions_0):     0.722086797223    -3.773058203329
[solve] iterative solver tolerance:     0.000000000000
checksum(h_diag): 16680.475699202219
checksum(o_diag):  2381.966183569025
checksum(input spinor_wave_functions_0):     0.722086797223    -3.773058203329
checksum(input phi0):     0.722086797223    -3.773058203329
checksum(phi_0):     0.722086797223    -3.773058203329
checksum(hphi_0):    -5.159146836839    15.290894442474
checksum(subspace_mtrx):     1.545764564441     0.000000000000
checksum(phi_0):    -0.925368752667     2.243886221411
checksum(hphi_0):    -3.283206441428    16.115038241789
checksum(subspace_mtrx_old):     1.545764564441     0.000000000000
checksum(subspace_mtrx):    43.035573426167    -0.000000000000
[diag_pseudo_potential_davidson] step: 0, current subspace size: 62, maximum subspace size: 124
checksum(phi_0):     9.967834205128   -13.034125588538
checksum(hphi_0):    13.004161933255   -11.039787734977
checksum(subspace_mtrx_old):    43.035573426167    -0.000000000000
checksum(subspace_mtrx):   113.093157482761    -0.000000000000
[diag_pseudo_potential_davidson] step: 1, current subspace size: 93, maximum subspace size: 124
checksum(phi_0):   -10.086667676094    13.941641650162
checksum(hphi_0):   -39.507765736937    52.573760101256
checksum(subspace_mtrx_old):   113.093157482761    -0.000000000000
checksum(subspace_mtrx):   214.294663048975    -0.000000000000
[diag_pseudo_potential_davidson] step: 2, current subspace size: 124, maximum subspace size: 124
[diag_pseudo_potential_davidson] subspace size limit reached
checksum(phi_0):     5.807323390437    -8.110717553285
checksum(hphi_0):     3.085958066712    -3.234246057939
checksum(subspace_mtrx_old):     0.808493269791     0.000000000000
checksum(subspace_mtrx):    74.040726620932     0.000000000000
[diag_pseudo_potential_davidson] step: 3, current subspace size: 62, maximum subspace size: 124
checksum(phi_0):   -25.968193077176    36.320493973338
checksum(hphi_0):   -41.495026003998    57.579189094074
checksum(subspace_mtrx_old):    74.040726620932     0.000000000000
checksum(subspace_mtrx):   173.579843144012    -0.000000000000
[diag_pseudo_potential_davidson] step: 4, current subspace size: 93, maximum subspace size: 124
checksum(phi_0):     6.053070738713    -8.228635743066
checksum(hphi_0):    35.452292323259   -41.638211825171
checksum(subspace_mtrx_old):   173.579843144012    -0.000000000000
checksum(subspace_mtrx):   271.342099605095     0.000000000000
[diag_pseudo_potential_davidson] step: 5, current subspace size: 124, maximum subspace size: 124
[diag_pseudo_potential_davidson] subspace size limit reached
checksum(phi_0):    -6.648277721243     8.982003661108
checksum(hphi_0):   -49.007062523518    69.252468752258
checksum(subspace_mtrx_old):     0.808151901903     0.000000000000
checksum(subspace_mtrx):    63.858012019551     0.000000000000
[diag_pseudo_potential_davidson] step: 6, current subspace size: 62, maximum subspace size: 124
checksum(phi_0):     3.242638096148    -5.123246779933
checksum(hphi_0):   -19.652971741697    25.813968738403
checksum(subspace_mtrx_old):    63.858012019551     0.000000000000
checksum(subspace_mtrx):   147.145627850554     0.000000000000
[diag_pseudo_potential_davidson] step: 7, current subspace size: 93, maximum subspace size: 124
checksum(phi_0):     8.221545669931    -7.763376357292
checksum(hphi_0):   -12.942229195724    18.573412975429
checksum(subspace_mtrx_old):   147.145627850554     0.000000000000
checksum(subspace_mtrx):   237.114087557976     0.000000000000
[diag_pseudo_potential_davidson] step: 8, current subspace size: 124, maximum subspace size: 124
[diag_pseudo_potential_davidson] subspace size limit reached
checksum(phi_0):    -0.474791749251     1.145247917090
checksum(hphi_0):    19.631540903528   -24.879674642225
checksum(subspace_mtrx_old):     0.808150702866     0.000000000000
checksum(subspace_mtrx):    52.352256212360    -0.000000000000
[diag_pseudo_potential_davidson] step: 9, current subspace size: 54, maximum subspace size: 124
checksum(phi_0):     5.104113095986    -0.700503297606
checksum(hphi_0):    16.573249210551   -33.139522830439
checksum(subspace_mtrx_old):    52.352256212360    -0.000000000000
checksum(subspace_mtrx):   128.780948088150    -0.000000000000
[diag_pseudo_potential_davidson] step: 10, current subspace size: 77, maximum subspace size: 124
checksum(phi_0):    -4.011434952201     1.816476231905
checksum(hphi_0):   -11.965130871026    49.350997474369
checksum(subspace_mtrx_old):   128.780948088150    -0.000000000000
checksum(subspace_mtrx):   182.867564843985    -0.000000000000
[diag_pseudo_potential_davidson] step: 11, current subspace size: 96, maximum subspace size: 124
checksum(phi_0):     1.712013480876    -0.638787389805
checksum(hphi_0):   -15.807598197325    11.541711475753
checksum(subspace_mtrx_old):   182.867564843985    -0.000000000000
checksum(subspace_mtrx):   237.922794604830    -0.000000000000
[diag_pseudo_potential_davidson] step: 12, current subspace size: 113, maximum subspace size: 124
checksum(phi_0):    -1.748429645180     2.276090532660
checksum(hphi_0):    -3.953272801251     4.481494704836
checksum(subspace_mtrx_old):   237.922794604830    -0.000000000000
checksum(subspace_mtrx):   249.169063129483    -0.000000000000
[diag_pseudo_potential_davidson] step: 13, current subspace size: 117, maximum subspace size: 124
[diag_pseudo_potential_davidson] end of iterative diagonalization; n=0, k=14
[check_residuals] checking residuals
checksum(phi_0):    -0.252277817436     0.515753475032
checksum(hphi_0):     1.837939803362    -3.224513848517
[check_residuals] band:   0, residual l2norm:     0.000000132987
[check_residuals] band:   1, residual l2norm:     0.000000148530
[check_residuals] band:   2, residual l2norm:     0.000000147181
[check_residuals] band:   3, residual l2norm:     0.000000107503
[check_residuals] band:   4, residual l2norm:     0.000000116497
[check_residuals] band:   5, residual l2norm:     0.000000435183
[check_residuals] band:   6, residual l2norm:     0.000000229102
[check_residuals] band:   7, residual l2norm:     0.000000378435
[check_residuals] band:   8, residual l2norm:     0.000000381930
[check_residuals] band:   9, residual l2norm:     0.000000362103
[check_residuals] band:  10, residual l2norm:     0.000000238033
[check_residuals] band:  11, residual l2norm:     0.000000536790
[check_residuals] band:  12, residual l2norm:     0.000000743530
[check_residuals] band:  13, residual l2norm:     0.000000743796
[check_residuals] band:  14, residual l2norm:     0.000000743690
[check_residuals] band:  15, residual l2norm:     0.000000273596
[check_residuals] band:  16, residual l2norm:     0.000000273143
[check_residuals] band:  17, residual l2norm:     0.000000354652
[check_residuals] band:  18, residual l2norm:     0.000000129807
[check_residuals] band:  19, residual l2norm:     0.000000241945
[check_residuals] band:  20, residual l2norm:     0.000000242242
[check_residuals] band:  21, residual l2norm:     0.000000544662
[check_residuals] band:  22, residual l2norm:     0.000000639327
[check_residuals] band:  23, residual l2norm:     0.000000740437
[check_residuals] band:  24, residual l2norm:     0.000000437513
[check_residuals] band:  25, residual l2norm:     0.000000440426
[check_residuals] band:  26, residual l2norm:     0.000000494788
[check_residuals] band:  27, residual l2norm:     0.000000312954
[check_residuals] band:  28, residual l2norm:     0.000000327590
[check_residuals] band:  29, residual l2norm:     0.000000348695
[check_residuals] band:  30, residual l2norm:     0.000000666970
[check_wave_functions] checking wave-functions
[check_wave_functions] OK! Wave functions are orthonormal.
[solve] average number of iterations:    14.000000
[solve] Lowest band energies
ik :  0,    -0.651088   -0.651088   -0.651088   -0.649857   -0.649857   -0.202195   -0.066903   -0.042424   -0.042424   -0.042424
checksum(rho_mag_coarse_rg):  1469.186725727004
checksum(density_matrix_aux):     5.113721939951
checksum(density_matrix_aux):     2.645640457637
checksum(rho_aug):     4.207423805216     0.000000001883
checksum(density_matrix):     7.851065933953    -0.000000000000
[sirius::DFT_ground_state::check_scf_density] RSS: 1.398302871468E-16
[sirius::DFT_ground_state::check_scf_density] RMS: 4.374736246426E-11
[sirius::DFT_ground_state::check_scf_density] dEtot: 7.164825888140E-08
[sirius::DFT_ground_state::check_scf_density] Eold: -1.397902687892E+02  Enew: -1.397902687175E+02
[~DFT_ground_state] local op. applied: 3284
[~DFT_ground_state] evp. work count: 1029.819241
==========================================================================================================================================================
                                                                           #         Total          %   Parent %        Median           Min           Max
----------------------------------------------------------------------------------------------------------------------------------------------------------
sirius                                                                     1       67.77 s     100.00     100.00       67.77 s       67.77 s       67.77 s
 |- sirius::initialize                                                     1     148.96 ms       0.22       0.22     148.96 ms     148.96 ms     148.96 ms
 |- sirius::Simulation_context::initialize                                 1       26.94 s      39.76      39.76       26.94 s       26.94 s       26.94 s
 | |- sirius::Simulation_context::init_comm                                1     978.00 us       0.00       0.00     978.00 us     978.00 us     978.00 us
 | |- sirius::Unit_cell::initialize                                        1      50.55 ms       0.07       0.19      50.55 ms      50.55 ms      50.55 ms
 | | |- sirius::Atom_type::init                                            2      48.87 ms       0.07      96.68      24.43 ms      24.02 ms      24.85 ms
 | | |- sirius::Unit_cell::update                                          1       1.65 ms       0.00       3.27       1.65 ms       1.65 ms       1.65 ms
 | | | |- sirius::Unit_cell::find_nearest_neighbours                       1     509.00 us       0.00      30.77     509.00 us     509.00 us     509.00 us
 | | | |- sirius::Unit_cell::get_symmetry                                  1       1.14 ms       0.00      69.11       1.14 ms       1.14 ms       1.14 ms
 | | | | |- sirius::Unit_cell_symmetry                                     1       1.12 ms       0.00      97.90       1.12 ms       1.12 ms       1.12 ms
 | | | | | |- sirius::Unit_cell_symmetry|spg                               1       1.02 ms       0.00      91.24       1.02 ms       1.02 ms       1.02 ms
 | | | | | |- sirius::Unit_cell_symmetry|equiv                             1      50.00 us       0.00       4.47      50.00 us      50.00 us      50.00 us
 | | | | | |- sirius::Unit_cell_symmetry|mag                               1       9.00 us       0.00       0.80       9.00 us       9.00 us       9.00 us
 | |
 | |- sirius::Simulation_context::update                                   1       26.89 s      39.68      99.80       26.89 s       26.89 s       26.89 s
 | | |- sirius::Unit_cell::update                                          1       1.50 ms       0.00       0.01       1.50 ms       1.50 ms       1.50 ms
 | | | |- sirius::Unit_cell::find_nearest_neighbours                       1     448.00 us       0.00      29.89     448.00 us     448.00 us     448.00 us
 | | | |- sirius::Unit_cell::get_symmetry                                  1       1.05 ms       0.00      70.05       1.05 ms       1.05 ms       1.05 ms
 | | | | |- sirius::Unit_cell_symmetry                                     1       1.03 ms       0.00      98.19       1.03 ms       1.03 ms       1.03 ms
 | | | | | |- sirius::Unit_cell_symmetry|spg                               1     967.00 us       0.00      93.79     967.00 us     967.00 us     967.00 us
 | | | | | |- sirius::Unit_cell_symmetry|equiv                             1      46.00 us       0.00       4.46      46.00 us      46.00 us      46.00 us
 | | | | | |- sirius::Unit_cell_symmetry|mag                               1       7.00 us       0.00       0.68       7.00 us       7.00 us       7.00 us
 | | |
 | | |- sirius::Radial_integrals|aug                                       2       10.79 s      15.92      40.13        5.40 s        3.99 s        6.80 s
 | | |- sirius::Radial_integrals|rho_core_pseudo                           2     769.95 ms       1.14       2.86     384.98 ms     338.35 ms     431.60 ms
 | | |- sirius::Radial_integrals|rho_pseudo                                1     326.03 ms       0.48       1.21     326.03 ms     326.03 ms     326.03 ms
 | | |- sirius::Radial_integrals|vloc                                      2        1.95 s       2.88       7.26     976.49 ms     944.37 ms        1.01 s
 | | |- sirius::Radial_integrals|beta                                      2        2.83 s       4.18      10.53        1.42 s        1.30 s        1.53 s
 | | |- sirius::Radial_integrals|atomic_wfs                                4        2.09 s       3.09       7.78     498.21 ms       1.00 us        1.10 s
 | | |- sddk::Gvec::init                                                   2      37.20 ms       0.05       0.14      18.60 ms       4.51 ms      32.68 ms
 | | | |- sddk::Gvec::find_gvec_shells                                     2      24.19 ms       0.04      65.03      12.09 ms       3.03 ms      21.16 ms
 | | |
 | | |- sddk::Gvec_shells                                                  1      19.92 ms       0.03       0.07      19.92 ms      19.92 ms      19.92 ms
 | | |- sirius::check_gvec                                                 2      57.63 ms       0.09       0.21      28.81 ms       6.13 ms      51.50 ms
 | | |- sirius::Simulation_context::init_atoms_to_grid_idx                 1       4.97 ms       0.01       0.02       4.97 ms       4.97 ms       4.97 ms
 | | |- sirius::Augmentation_operator::generate_pw_coeffs                  2        7.48 s      11.04      27.83        3.74 s        3.73 s        3.76 s
 |
 |- sirius::K_point_set::create_k_mesh                                     1      14.17 ms       0.02       0.02      14.17 ms      14.17 ms      14.17 ms
 | |- sirius::K_point::K_point                                             1       2.00 us       0.00       0.01       2.00 us       2.00 us       2.00 us
 | |- sirius::K_point_set::initialize                                      1      14.12 ms       0.02      99.67      14.12 ms      14.12 ms      14.12 ms
 | | |- sirius::K_point::initialize                                        1      14.09 ms       0.02      99.81      14.09 ms      14.09 ms      14.09 ms
 | | | |- sirius::K_point::generate_gkvec                                  1       5.02 ms       0.01      35.64       5.02 ms       5.02 ms       5.02 ms
 | | | | |- sddk::Gvec::init                                               1     434.00 us       0.00       8.64     434.00 us     434.00 us     434.00 us
 | | | |
 | | | |- sddk::matrix_storage::matrix_storage                             1       9.00 us       0.00       0.06       9.00 us       9.00 us       9.00 us
 | | | |- sirius::K_point::update                                          1       8.98 ms       0.01      63.74       8.98 ms       8.98 ms       8.98 ms
 | | | | |- sirius::Beta_projectors                                        1       8.88 ms       0.01      98.82       8.88 ms       8.88 ms       8.88 ms
 | | | | | |- sirius::Beta_projectors::generate_pw_coefs_t                 1       3.41 ms       0.01      38.37       3.41 ms       3.41 ms       3.41 ms
 | | | | | |- sirius::Beta_projectors_base::generate                       1       5.46 ms       0.01      61.55       5.46 ms       5.46 ms       5.46 ms
 |
 |- sirius::Smooth_periodic_function                                       3       4.26 ms       0.01       0.01       1.57 ms     599.00 us       2.09 ms
 |- sirius::Potential                                                      2      38.80 ms       0.06       0.06      19.40 ms      15.62 ms      23.18 ms
 | |- sirius::Smooth_periodic_function                                    12      18.01 ms       0.03      46.42       1.97 ms     474.00 us       2.53 ms
 | |- sirius::Potential::update                                            2      19.89 ms       0.03      51.28       9.95 ms       9.88 ms      10.01 ms
 | | |- sirius::Potential::generate_local_potential                        2      19.70 ms       0.03      99.03       9.85 ms       9.78 ms       9.92 ms
 | | | |- sirius::Simulation_context::make_periodic_function               2      12.94 ms       0.02      65.66       6.47 ms       6.38 ms       6.56 ms
 | | | |- sirius::Smooth_periodic_function::fft_transform                  2       5.16 ms       0.01      26.21       2.58 ms       2.52 ms       2.64 ms
 |
 |- sirius::Density                                                        1       9.14 ms       0.01       0.01       9.14 ms       9.14 ms       9.14 ms
 | |- sirius::Smooth_periodic_function                                     2       2.10 ms       0.00      22.98       1.05 ms     183.00 us       1.92 ms
 | |- sirius::Density::update                                              1       7.03 ms       0.01      76.88       7.03 ms       7.03 ms       7.03 ms
 | | |- sirius::Density::generate_pseudo_core_charge_density               1       6.96 ms       0.01      99.05       6.96 ms       6.96 ms       6.96 ms
 | | | |- sirius::Simulation_context::make_periodic_function               1       4.42 ms       0.01      63.50       4.42 ms       4.42 ms       4.42 ms
 | | | |- sirius::Smooth_periodic_function::fft_transform                  1       2.47 ms       0.00      35.51       2.47 ms       2.47 ms       2.47 ms
 |
 |- sirius::Density::initial_density                                       1      16.12 ms       0.02       0.02      16.12 ms      16.12 ms      16.12 ms
 | |- sirius::Simulation_context::make_periodic_function                   1       3.53 ms       0.01      21.90       3.53 ms       3.53 ms       3.53 ms
 | |- sirius::Smooth_periodic_function::fft_transform                      2       4.54 ms       0.01      28.17       2.27 ms       2.26 ms       2.28 ms
 | |- sirius::Periodic_function::integrate                                 1       1.10 ms       0.00       6.80       1.10 ms       1.10 ms       1.10 ms
 |
 |- sirius::Potential::generate                                            2     381.11 ms       0.56       0.56     190.55 ms     188.48 ms     192.62 ms
 | |- sirius::Potential::poisson                                           2      10.42 ms       0.02       2.73       5.21 ms       4.97 ms       5.45 ms
 | | |- sirius::Smooth_periodic_function::fft_transform                    2       4.95 ms       0.01      47.48       2.47 ms       2.35 ms       2.60 ms
 | | |- sirius::Periodic_function|inner                                    2       2.15 ms       0.00      20.61       1.07 ms       1.06 ms       1.08 ms
 | | | |- sirius::Periodic_function|inner_local                            2       2.14 ms       0.00      99.63       1.07 ms       1.06 ms       1.08 ms
 | | | | |- sirius::Smooth_periodic_function|inner_local                   2       2.14 ms       0.00      99.91       1.07 ms       1.06 ms       1.07 ms
 | |
 | |- sirius::Periodic_function::add                                       4       3.96 ms       0.01       1.04     967.50 us     965.00 us       1.06 ms
 | |- sirius::Potential::xc                                                2     162.62 ms       0.24      42.67      81.31 ms      78.84 ms      83.78 ms
 | | |- sirius::Potential::xc_rg_nonmagnetic                               2     162.61 ms       0.24     100.00      81.31 ms      78.83 ms      83.78 ms
 | | | |- sirius::Smooth_periodic_function                                 4       7.35 ms       0.01       4.52       1.87 ms       1.54 ms       2.07 ms
 | | | |- sirius::Smooth_periodic_function::fft_transform                  2       5.32 ms       0.01       3.27       2.66 ms       2.60 ms       2.73 ms
 | |
 | |- sirius::Smooth_periodic_function::fft_transform                      2       4.64 ms       0.01       1.22       2.32 ms       2.26 ms       2.38 ms
 | |- sirius::Potential::generate_D_operator_matrix                        2     196.82 ms       0.29      51.64      98.41 ms      97.96 ms      98.85 ms
 | |- sirius::Potential::generate_PAW_effective_potential                  2       2.00 us       0.00       0.00       1.00 us           0 s       2.00 us
 |
 |- sirius::Hamiltonian0                                                   2       1.44 ms       0.00       0.00     717.50 us     652.00 us     783.00 us
 | |- sirius::Local_operator                                               2       1.12 ms       0.00      77.98     559.50 us     536.00 us     583.00 us
 | | |- sirius::Smooth_periodic_function                                   2      47.00 us       0.00       4.20      23.50 us      23.00 us      24.00 us
 | | |- sirius::Smooth_periodic_function::fft_transform                    2     674.00 us       0.00      60.23     337.00 us     321.00 us     353.00 us
 | |
 | |- sirius::Non_local_operator                                           4       2.00 us       0.00       0.14     500.00 ns           0 s       1.00 us
 | |- sirius::D_operator::initialize                                       2     184.00 us       0.00      12.82      92.00 us      72.00 us     112.00 us
 | |- sirius::Q_operator::initialize                                       2     113.00 us       0.00       7.87      56.50 us      38.00 us      75.00 us
 |
 |- sirius::Band::initialize_subspace                                      2     180.40 ms       0.27       0.27      90.20 ms      88.23 ms      92.16 ms
 | |- sirius::Hamiltonian_k                                                2      82.00 us       0.00       0.05      41.00 us      39.00 us      43.00 us
 | | |- sirius::Local_operator::prepare_k                                  2      82.00 us       0.00     100.00      41.00 us      39.00 us      43.00 us
 | |
 | |- sirius::Band::initialize_subspace|kp                                 2     180.31 ms       0.27      99.95      90.16 ms      88.19 ms      92.12 ms
 | | |- sirius::Band::diag_S_davidson                                      2      59.34 ms       0.09      32.91      29.67 ms      27.45 ms      31.89 ms
 | | | |- sddk::matrix_storage::matrix_storage                            10       6.00 us       0.00       0.01       1.00 us           0 s       1.00 us
 | | | |- sirius::Hamiltonian_k::get_h_o_diag                              2       4.48 ms       0.01       7.56       2.24 ms       1.99 ms       2.50 ms
 | | | | |- sirius::Hamiltonian_k::get_h_o_diag|1                          2     172.00 us       0.00       3.84      86.00 us      47.00 us     125.00 us
 | | | | |- sirius::Hamiltonian_k::get_h_o_diag|3                          4       4.13 ms       0.01      92.22     995.00 us     831.00 us       1.31 ms
 | | | |
 | | | |- sirius::Hamiltonian_k::apply_h_s                                40      43.70 ms       0.06      73.65       1.03 ms     986.00 us       1.44 ms
 | | | | |- sirius::Beta_projectors_base::inner                           40      21.54 ms       0.03      49.30     503.00 us     487.00 us     769.00 us
 | | | | |- sirius::Non_local_operator::apply                             40      21.98 ms       0.03      50.30     514.00 us     495.00 us     784.00 us
 | | | |
 | | | |- sddk::orthogonalize                                             40       2.71 ms       0.00       4.58      66.00 us      32.00 us      91.00 us
 | | | | |- sddk::inner                                                   78     740.00 us       0.00      27.26       8.50 us       5.00 us      18.00 us
 | | | | | |- sddk::inner|local                                           78     665.00 us       0.00      89.86       7.50 us       5.00 us      17.00 us
 | | | | |
 | | | | |- sddk::orthogonalize|tmtrx                                     40      69.00 us       0.00       2.54       1.00 us           0 s      29.00 us
 | | | | |- sddk::orthogonalize|transform                                 40     551.00 us       0.00      20.29      13.00 us      12.00 us      26.00 us
 | | | | |- sddk::transform                                               38       1.24 ms       0.00      45.67      32.00 us      24.00 us      44.00 us
 | | | | | |- sddk::transform|init                                        38     399.00 us       0.00      32.18      10.00 us       9.00 us      15.00 us
 | | | | | |- sddk::transform|local                                       76     797.00 us       0.00      64.27      10.00 us       6.00 us      19.00 us
 | | | |
 | | | |- sirius::Band::set_subspace_mtrx                                 40     938.00 us       0.00       1.58      20.00 us      13.00 us      56.00 us
 | | | | |- sddk::inner                                                   40     547.00 us       0.00      58.32      12.00 us       6.00 us      39.00 us
 | | | | | |- sddk::inner|local                                           40     515.00 us       0.00      94.15      11.50 us       5.00 us      39.00 us
 | | | |
 | | | |- Eigensolver_lapack|zheevx                                       40       2.53 ms       0.00       4.26      13.00 us       6.00 us       1.94 ms
 | | | |- sirius::residuals                                               38       3.99 ms       0.01       6.73     100.50 us      90.00 us     245.00 us
 | | | | |- sddk::transform                                               38       1.10 ms       0.00      27.50      26.00 us      18.00 us      90.00 us
 | | | | | |- sddk::transform|init                                        38     118.00 us       0.00      10.75       2.00 us       1.00 us      23.00 us
 | | | | | |- sddk::transform|local                                       76     932.00 us       0.00      84.88      12.00 us       7.00 us      37.00 us
 | | | | |
 | | | | |- sirius::normalized_preconditioned_residuals                   38       2.79 ms       0.00      69.82      69.00 us      68.00 us     150.00 us
 | | | |
 | | | |- sddk::transform                                                 26     411.00 us       0.00       0.69      15.00 us      11.00 us      35.00 us
 | | | | |- sddk::transform|init                                          26      13.00 us       0.00       3.16     500.00 ns           0 s       1.00 us
 | | | | |- sddk::transform|local                                         26     376.00 us       0.00      91.48      13.00 us       9.00 us      33.00 us
 | | |
 | | |- sddk::matrix_storage::matrix_storage                               8       6.00 us       0.00       0.00       1.00 us           0 s       2.00 us
 | | |- sirius::K_point::generate_atomic_wave_functions                    2       6.42 ms       0.01       3.56       3.21 ms       3.06 ms       3.35 ms
 | | |- sirius::Band::initialize_subspace|kp|wf                            2     462.00 us       0.00       0.26     231.00 us     176.00 us     286.00 us
 | | |- sirius::Hamiltonian_k::apply_h_s                                   2      92.94 ms       0.14      51.54      46.47 ms      46.39 ms      46.55 ms
 | | | |- sirius::Local_operator::apply_h                                  2      44.59 ms       0.07      47.97      22.29 ms      21.97 ms      22.61 ms
 | | | | |- sddk::matrix_storage::remap_forward                            2       7.00 us       0.00       0.02       3.50 us       2.00 us       5.00 us
 | | | | | |- sddk::matrix_storage::set_num_extra                          2       5.00 us       0.00      71.43       2.50 us       2.00 us       3.00 us
 | | | | |
 | | | | |- sddk::matrix_storage::set_num_extra                            2       2.00 us       0.00       0.00       1.00 us       1.00 us       1.00 us
 | | | | |- sddk::matrix_storage::remap_backward                           2       2.00 us       0.00       0.00       1.00 us       1.00 us       1.00 us
 | | | |
 | | | |- sirius::Beta_projectors_base::inner                              2      15.27 ms       0.02      16.43       7.63 ms       7.47 ms       7.79 ms
 | | | |- sirius::Non_local_operator::apply                                4      31.62 ms       0.05      34.03       7.90 ms       7.44 ms       8.39 ms
 | | |
 | | |- sirius::Band::set_subspace_mtrx                                    6      12.62 ms       0.02       7.00       2.09 ms       2.00 ms       2.27 ms
 | | | |- sddk::inner                                                      6      12.48 ms       0.02      98.95       2.07 ms       1.97 ms       2.25 ms
 | | | | |- sddk::inner|local                                              6      12.47 ms       0.02      99.87       2.07 ms       1.96 ms       2.25 ms
 | | |
 | | |- Eigensolver_lapack|zheevx                                          2       1.31 ms       0.00       0.73     655.50 us     640.00 us     671.00 us
 | | |- Eigensolver_lapack|zhegvx                                          2       1.46 ms       0.00       0.81     730.50 us     683.00 us     778.00 us
 | | |- sddk::transform                                                    2       3.96 ms       0.01       2.20       1.98 ms       1.79 ms       2.17 ms
 | | | |- sddk::transform|init                                             2     597.00 us       0.00      15.06     298.50 us      35.00 us     562.00 us
 | | | |- sddk::transform|local                                            2       3.36 ms       0.00      84.81       1.68 ms       1.61 ms       1.76 ms
 |
 |- sirius::DFT_ground_state::scf_loop                                     1       38.27 s      56.47      56.47       38.27 s       38.27 s       38.27 s
 | |- sirius::Smooth_periodic_function                                    19      31.70 ms       0.05       0.08       1.99 ms     138.00 us       2.72 ms
 | |- sirius::DFT_ground_state::scf_loop|iteration                        34       38.22 s      56.39      99.86        1.12 s        1.07 s        1.21 s
 | | |- sirius::Hamiltonian0                                              34      24.18 ms       0.04       0.06     669.00 us     639.00 us     972.00 us
 | | | |- sirius::Local_operator                                          34      19.70 ms       0.03      81.47     548.00 us     522.00 us     808.00 us
 | | | | |- sirius::Smooth_periodic_function                              34     762.00 us       0.00       3.87      22.00 us      21.00 us      37.00 us
 | | | | |- sirius::Smooth_periodic_function::fft_transform               34      12.14 ms       0.02      61.63     331.00 us     319.00 us     548.00 us
 | | | |
 | | | |- sirius::Non_local_operator                                      68      35.00 us       0.00       0.14       1.00 us           0 s       1.00 us
 | | | |- sirius::D_operator::initialize                                  34       2.76 ms       0.00      11.41      74.00 us      71.00 us     140.00 us
 | | | |- sirius::Q_operator::initialize                                  34       1.44 ms       0.00       5.97      40.00 us      39.00 us      88.00 us
 | | |
 | | |- sirius::Band::solve                                               34        5.13 s       7.57      13.43     117.76 ms     103.68 ms     350.99 ms
 | | | |- sirius::Hamiltonian_k                                           34       1.42 ms       0.00       0.03      40.50 us      39.00 us      56.00 us
 | | | | |- sirius::Local_operator::prepare_k                             34       1.39 ms       0.00      97.89      40.00 us      38.00 us      55.00 us
 | | | |
 | | | |- sirius::Band::diag_pseudo_potential_davidson                    34        3.26 s       4.82      63.58      61.95 ms      49.33 ms     295.83 ms
 | | | | |- sirius::Band::diag_pseudo_potential_davidson|alloc            34     340.00 us       0.00       0.01       8.50 us       7.00 us      40.00 us
 | | | | | |- sddk::matrix_storage::matrix_storage                       204     148.00 us       0.00      43.53       1.00 us           0 s      12.00 us
 | | | | |
 | | | | |- sirius::Hamiltonian_k::get_h_o_diag                           34     121.50 ms       0.18       3.72       3.48 ms       3.30 ms       4.17 ms
 | | | | | |- sirius::Hamiltonian_k::get_h_o_diag|1                       34       2.28 ms       0.00       1.88      64.00 us      63.00 us     114.00 us
 | | | | | |- sirius::Hamiltonian_k::get_h_o_diag|3                       68     117.03 ms       0.17      96.32       1.65 ms       1.57 ms       2.24 ms
 | | | | |
 | | | | |- sirius::Band::diag_pseudo_potential_davidson|iter             34        3.13 s       4.62      96.00      57.86 ms      45.48 ms     291.81 ms
 | | | | | |- sirius::Hamiltonian_k::apply_h_s                            68        2.18 s       3.21      69.51      37.50 ms       2.25 ms      47.17 ms
 | | | | | | |- sirius::Local_operator::apply_h                           68        1.05 s       1.54      48.01      17.92 ms     680.00 us      25.45 ms
 | | | | | | | |- sddk::matrix_storage::remap_forward                     68     146.00 us       0.00       0.01       2.00 us       1.00 us      10.00 us
 | | | | | | | | |- sddk::matrix_storage::set_num_extra                   68     122.00 us       0.00      83.56       2.00 us       1.00 us       3.00 us
 | | | | | | | |
 | | | | | | | |- sddk::matrix_storage::set_num_extra                     68      31.00 us       0.00       0.00           0 s           0 s       8.00 us
 | | | | | | | |- sddk::matrix_storage::remap_backward                    68      90.00 us       0.00       0.01       1.00 us           0 s       9.00 us
 | | | | | | |
 | | | | | | |- sirius::Beta_projectors_base::inner                       68     367.15 ms       0.54      16.86       6.28 ms     526.00 us       9.73 ms
 | | | | | | |- sirius::Non_local_operator::apply                        136     731.45 ms       1.08      33.59       6.23 ms     499.00 us       8.09 ms
 | | | | | |
 | | | | | |- sddk::orthogonalize                                         68     414.81 ms       0.61      13.24       3.98 ms     493.00 us      17.21 ms
 | | | | | | |- sddk::inner                                              102     123.80 ms       0.18      29.84       1.38 ms       8.00 us       3.35 ms
 | | | | | | | |- sddk::inner|local                                      102     123.49 ms       0.18      99.75       1.37 ms       7.00 us       3.35 ms
 | | | | | | |
 | | | | | | |- sddk::orthogonalize|tmtrx                                 68       1.05 ms       0.00       0.25      18.00 us       1.00 us      35.00 us
 | | | | | | |- sddk::orthogonalize|transform                             68     132.93 ms       0.20      32.05       2.37 ms      20.00 us       3.65 ms
 | | | | | | |- sddk::transform                                           34     156.65 ms       0.23      37.76       4.89 ms     343.00 us      10.71 ms
 | | | | | | | |- sddk::transform|init                                    34      13.92 ms       0.02       8.89     495.00 us      19.00 us     646.00 us
 | | | | | | | |- sddk::transform|local                                  102     142.60 ms       0.21      91.03       1.38 ms      97.00 us       3.48 ms
 | | | | | |
 | | | | | |- sirius::Band::set_subspace_mtrx                             68     127.70 ms       0.19       4.08       1.47 ms     135.00 us       5.86 ms
 | | | | | | |- sddk::inner                                               68     123.16 ms       0.18      96.44       1.45 ms     104.00 us       5.68 ms
 | | | | | | | |- sddk::inner|local                                       68     123.02 ms       0.18      99.89       1.44 ms     103.00 us       5.68 ms
 | | | | | |
 | | | | | |- Eigensolver_lapack|zheevx                                   34      13.23 ms       0.02       0.42     357.50 us     334.00 us     593.00 us
 | | | | | |- sirius::residuals                                           68     252.10 ms       0.37       8.05       4.95 ms           0 s       8.39 ms
 | | | | | | |- sddk::transform                                           51     160.74 ms       0.24      63.76       2.93 ms     238.00 us       6.68 ms
 | | | | | | | |- sddk::transform|init                                    51       3.08 ms       0.00       1.92      68.00 us       2.00 us     117.00 us
 | | | | | | | |- sddk::transform|local                                  102     157.51 ms       0.23      97.99       1.42 ms     116.00 us       3.38 ms
 | | | | | | |
 | | | | | | |- sirius::normalized_preconditioned_residuals               51      90.90 ms       0.13      36.06       2.02 ms      70.00 us       3.36 ms
 | | | | | |
 | | | | | |- sirius::Band::diag_pseudo_potential_davidson|evp            34      42.24 ms       0.06       1.35     929.00 us     348.00 us       2.69 ms
 | | | | | | |- Eigensolver_lapack|zheevx                                 34      42.21 ms       0.06      99.93     928.50 us     347.00 us       2.69 ms
 | | | | | |
 | | | | | |- sirius::Band::diag_pseudo_potential_davidson|update_phi     35      91.79 ms       0.14       2.93       1.75 ms       1.38 ms      15.89 ms
 | | | | | | |- sddk::transform                                           36      91.18 ms       0.13      99.33       1.72 ms       1.37 ms      10.31 ms
 | | | | | | | |- sddk::transform|init                                    36       1.35 ms       0.00       1.48      34.00 us      32.00 us     104.00 us
 | | | | | | | |- sddk::transform|local                                   37      89.72 ms       0.13      98.41       1.71 ms       1.34 ms       5.21 ms
 | | | |
 | | | |- sddk::matrix_storage::matrix_storage                           136     167.00 us       0.00       0.00       1.00 us           0 s      10.00 us
 | | | |- sirius::Hamiltonian_k::apply_h_s                                68        1.75 s       2.59      34.17      26.09 ms      12.16 ms      49.33 ms
 | | | | |- sirius::Local_operator::apply_h                               34     635.15 ms       0.94      36.22      18.24 ms      17.44 ms      23.58 ms
 | | | | | |- sddk::matrix_storage::remap_forward                         34      49.00 us       0.00       0.01       1.00 us       1.00 us       3.00 us
 | | | | | | |- sddk::matrix_storage::set_num_extra                       34      42.00 us       0.00      85.71       1.00 us       1.00 us       3.00 us
 | | | | | |
 | | | | | |- sddk::matrix_storage::set_num_extra                         34      16.00 us       0.00       0.00           0 s           0 s       1.00 us
 | | | | | |- sddk::matrix_storage::remap_backward                        34      42.00 us       0.00       0.01       1.00 us           0 s       8.00 us
 | | | | |
 | | | | |- sirius::Beta_projectors_base::inner                           68     438.49 ms       0.65      25.00       6.35 ms       6.03 ms       9.06 ms
 | | | | |- sirius::Non_local_operator::apply                            102     658.17 ms       0.97      37.53       6.33 ms       6.02 ms       8.42 ms
 | | | |
 | | | |- sddk::inner                                                     34      49.91 ms       0.07       0.97       1.42 ms       1.38 ms       1.80 ms
 | | | | |- sddk::inner|local                                             34      49.77 ms       0.07      99.72       1.41 ms       1.37 ms       1.79 ms
 | | | |
 | | | |- sirius::K_point_set::sync_band_energies                         34     109.00 us       0.00       0.00       3.00 us       2.00 us       6.00 us
 | | |
 | | |- sirius::K_point_set::find_band_occupancies                        34     903.00 us       0.00       0.00      24.00 us      10.00 us      47.00 us
 | | |- sirius::Density::generate                                         34       17.11 s      25.25      44.78     498.62 ms     480.64 ms     575.99 ms
 | | | |- sirius::Density::generate_valence                               34       13.98 s      20.63      81.71     405.77 ms     392.36 ms     481.09 ms
 | | | | |- sddk::matrix_storage::remap_forward                           34     101.00 us       0.00       0.00       3.00 us       2.00 us      11.00 us
 | | | | | |- sddk::matrix_storage::set_num_extra                         34      86.00 us       0.00      85.15       2.00 us       2.00 us       5.00 us
 | | | | |
 | | | | |- sirius::Density::add_k_point_contribution_dm                  34     162.21 ms       0.24       1.16       4.68 ms       4.42 ms       5.98 ms
 | | | | | |- sirius::Beta_projectors_base::inner                         34     158.96 ms       0.23      98.00       4.59 ms       4.33 ms       5.84 ms
 | | | | |
 | | | | |- sirius::Density::add_k_point_contribution_rg                  34     333.29 ms       0.49       2.38       9.47 ms       8.73 ms      14.47 ms
 | | | | |- sirius::Smooth_periodic_function::fft_transform               34      10.39 ms       0.02       0.07     291.00 us     285.00 us     419.00 us
 | | | | |- sirius::Density::augment                                      34       13.46 s      19.87      96.29     390.88 ms     377.87 ms     467.17 ms
 | | | | | |- sirius::Density::generate_rho_aug                           34       13.45 s      19.85      99.91     390.54 ms     377.53 ms     466.83 ms
 | | | | | | |- sirius::Density::generate_rho_aug|gemm                    68        4.50 s       6.65      33.49      65.45 ms      54.41 ms     151.97 ms
 | | | | | | |- sirius::Density::generate_rho_aug|sum                     68        8.50 s      12.55      63.21     125.12 ms     118.97 ms     134.95 ms
 | | | |
 | | | |- sirius::Field4D::symmetrize                                     34        2.60 s       3.84      15.19      76.09 ms      72.38 ms      80.86 ms
 | | | | |- sirius::symmetrize_function|fpw                               34        2.60 s       3.84     100.00      76.09 ms      72.38 ms      80.86 ms
 | | | | | |- sddk::Gvec_shells::remap_forward                            34      81.56 ms       0.12       3.14       2.33 ms       2.22 ms       3.26 ms
 | | | | | |- sirius::symmetrize_function|fpw|local                       34        2.44 s       3.59      93.68      71.38 ms      67.77 ms      75.95 ms
 | | | | | |- sddk::Gvec_shells::remap_backward                           34      76.56 ms       0.11       2.94       2.17 ms       2.09 ms       3.08 ms
 | | | |
 | | | |- sirius::Density::symmetrize_density_matrix                      34     446.10 ms       0.66       2.61      12.97 ms      12.45 ms      14.33 ms
 | | | |- sirius::Smooth_periodic_function::fft_transform                 34      84.57 ms       0.12       0.49       2.45 ms       2.23 ms       3.26 ms
 | | |
 | | |- sirius::Density::mix                                              34        6.66 s       9.83      17.42     224.12 ms      11.12 ms     277.73 ms
 | | | |- sirius::Density::mixer_input                                    34      33.95 ms       0.05       0.51     986.00 us     943.00 us       1.10 ms
 | | | |- sirius::Periodic_function|inner                               1290        1.45 s       2.14      21.82       1.08 ms     917.00 us       2.84 ms
 | | | | |- sirius::Periodic_function|inner_local                       1290        1.45 s       2.14      99.90       1.08 ms     916.00 us       2.84 ms
 | | | | | |- sirius::Smooth_periodic_function|inner_local              1290        1.45 s       2.14      99.97       1.08 ms     916.00 us       2.84 ms
 | | | |
 | | | |- sirius::Density::mixer_output                                   34     118.87 ms       0.18       1.79       3.37 ms       3.07 ms       4.77 ms
 | | | | |- sirius::Smooth_periodic_function::fft_transform               34      84.69 ms       0.12      71.25       2.38 ms       2.18 ms       3.35 ms
 | | |
 | | |- sirius::Potential::generate                                       34        6.21 s       9.16      16.25     181.44 ms     175.41 ms     200.59 ms
 | | | |- sirius::Potential::poisson                                      34     180.36 ms       0.27       2.91       5.23 ms       4.94 ms       6.18 ms
 | | | | |- sirius::Smooth_periodic_function::fft_transform               34      82.65 ms       0.12      45.83       2.35 ms       2.20 ms       2.98 ms
 | | | | |- sirius::Periodic_function|inner                               34      38.26 ms       0.06      21.21       1.08 ms     978.00 us       1.75 ms
 | | | | | |- sirius::Periodic_function|inner_local                       34      38.22 ms       0.06      99.89       1.08 ms     977.00 us       1.75 ms
 | | | | | | |- sirius::Smooth_periodic_function|inner_local              34      38.21 ms       0.06      99.98       1.08 ms     977.00 us       1.75 ms
 | | | |
 | | | |- sirius::Periodic_function::add                                  68      70.47 ms       0.10       1.14     977.00 us     857.00 us       2.02 ms
 | | | |- sirius::Potential::xc                                           34        2.45 s       3.61      39.45      71.35 ms      68.97 ms      82.73 ms
 | | | | |- sirius::Potential::xc_rg_nonmagnetic                          34        2.45 s       3.61     100.00      71.35 ms      68.97 ms      82.73 ms
 | | | | | |- sirius::Smooth_periodic_function                            68      35.36 ms       0.05       1.44     476.00 us     243.00 us       1.57 ms
 | | | | | |- sirius::Smooth_periodic_function::fft_transform             34      87.22 ms       0.13       3.56       2.51 ms       2.34 ms       3.14 ms
 | | | |
 | | | |- sirius::Smooth_periodic_function::fft_transform                 34      84.19 ms       0.12       1.36       2.36 ms       2.19 ms       3.18 ms
 | | | |- sirius::Potential::generate_D_operator_matrix                   34        3.38 s       4.99      54.50      99.00 ms      95.43 ms     115.54 ms
 | | | |- sirius::Potential::generate_PAW_effective_potential             34      15.00 us       0.00       0.00           0 s           0 s      10.00 us
 | | |
 | | |- sirius::Field4D::symmetrize                                       34        2.58 s       3.80       6.74      75.50 ms      73.05 ms      80.42 ms
 | | | |- sirius::symmetrize_function|fpw                                 34        2.58 s       3.80     100.00      75.49 ms      73.05 ms      80.42 ms
 | | | | |- sddk::Gvec_shells::remap_forward                              34      81.04 ms       0.12       3.15       2.33 ms       2.24 ms       2.94 ms
 | | | | |- sirius::symmetrize_function|fpw|local                         34        2.41 s       3.56      93.56      70.53 ms      68.07 ms      75.72 ms
 | | | | |- sddk::Gvec_shells::remap_backward                             34      79.22 ms       0.12       3.08       2.24 ms       2.12 ms       3.23 ms
 | | |
 | | |- sirius::Smooth_periodic_function::fft_transform                   34      84.74 ms       0.13       0.22       2.40 ms       2.23 ms       3.39 ms
 | | |- sirius::Periodic_function|inner                                  238     266.98 ms       0.39       0.70       1.08 ms     981.00 us       2.08 ms
 | | | |- sirius::Periodic_function|inner_local                          238     266.77 ms       0.39      99.92       1.08 ms     979.00 us       2.06 ms
 | | | | |- sirius::Smooth_periodic_function|inner_local                 238     266.68 ms       0.39      99.97       1.08 ms     979.00 us       2.06 ms
 | | |
 | | |- sirius::Smooth_periodic_function|inner                           102     103.77 ms       0.15       0.27     978.00 us     949.00 us       1.61 ms
 | | | |- sirius::Smooth_periodic_function|inner_local                   102     103.72 ms       0.15      99.95     978.00 us     948.00 us       1.61 ms
 | | |
 | | |- sirius::Periodic_function::integrate                              34      37.85 ms       0.06       0.10       1.08 ms       1.05 ms       1.39 ms
 | | |- sirius::Density::get_magnetisation                                34       7.92 ms       0.01       0.02     225.00 us     219.00 us     324.00 us
 | | | |- sirius::Density::compute_atomic_mag_mom                         34       7.80 ms       0.01      98.56     221.50 us     216.00 us     320.00 us
 | |
 | |- sirius::Smooth_periodic_function::gather_f_pw                        2     351.00 us       0.00       0.00     175.50 us     141.00 us     210.00 us
 | |- sirius::Periodic_function|inner                                      6       7.89 ms       0.01       0.02       1.30 ms       1.10 ms       1.55 ms
 | | |- sirius::Periodic_function|inner_local                              6       7.88 ms       0.01      99.94       1.30 ms       1.10 ms       1.55 ms
 | | | |- sirius::Smooth_periodic_function|inner_local                     6       7.88 ms       0.01      99.96       1.30 ms       1.10 ms       1.55 ms
 | |
 | |- sirius::Smooth_periodic_function|inner                               3       3.49 ms       0.01       0.01       1.08 ms     980.00 us       1.43 ms
 | | |- sirius::Smooth_periodic_function|inner_local                       3       3.49 ms       0.01      99.91       1.08 ms     979.00 us       1.43 ms
 |
 |- sirius::Periodic_function|inner                                        8       9.39 ms       0.01       0.01       1.11 ms       1.06 ms       1.49 ms
 | |- sirius::Periodic_function|inner_local                                8       9.37 ms       0.01      99.79       1.10 ms       1.06 ms       1.48 ms
 | | |- sirius::Smooth_periodic_function|inner_local                       8       9.36 ms       0.01      99.97       1.10 ms       1.06 ms       1.48 ms
 |
 |- sirius::Smooth_periodic_function|inner                                 4       4.19 ms       0.01       0.01       1.04 ms     936.00 us       1.16 ms
 | |- sirius::Smooth_periodic_function|inner_local                         4       4.18 ms       0.01      99.90       1.04 ms     934.00 us       1.16 ms
 |
 |- sirius::Band::solve                                                    1        1.12 s       1.65       1.65        1.12 s        1.12 s        1.12 s
 | |- sirius::Hamiltonian_k                                                1     110.00 us       0.00       0.01     110.00 us     110.00 us     110.00 us
 | | |- sirius::Local_operator::prepare_k                                  1     110.00 us       0.00     100.00     110.00 us     110.00 us     110.00 us
 | |
 | |- sirius::Band::diag_pseudo_potential_davidson                         1        1.06 s       1.56      94.56        1.06 s        1.06 s        1.06 s
 | | |- sirius::Band::diag_pseudo_potential_davidson|alloc                 1       8.00 us       0.00       0.00       8.00 us       8.00 us       8.00 us
 | | | |- sddk::matrix_storage::matrix_storage                             6       5.00 us       0.00      62.50       1.00 us           0 s       2.00 us
 | | |
 | | |- sirius::Hamiltonian_k::get_h_o_diag                                1       3.51 ms       0.01       0.33       3.51 ms       3.51 ms       3.51 ms
 | | | |- sirius::Hamiltonian_k::get_h_o_diag|1                            1      67.00 us       0.00       1.91      67.00 us      67.00 us      67.00 us
 | | | |- sirius::Hamiltonian_k::get_h_o_diag|3                            2       3.39 ms       0.00      96.33       1.69 ms       1.60 ms       1.78 ms
 | | |
 | | |- sirius::Band::diag_pseudo_potential_davidson|iter                  1        1.06 s       1.56      99.64        1.06 s        1.06 s        1.06 s
 | | | |- sirius::Hamiltonian_k::apply_h_s                                15     554.40 ms       0.82      52.52      39.74 ms       5.82 ms      53.46 ms
 | | | | |- sirius::Local_operator::apply_h                               15     274.71 ms       0.41      49.55      18.58 ms       2.33 ms      25.71 ms
 | | | | | |- sddk::matrix_storage::remap_forward                         15      46.00 us       0.00       0.02       3.00 us       1.00 us       5.00 us
 | | | | | | |- sddk::matrix_storage::set_num_extra                       15      36.00 us       0.00      78.26       2.00 us       1.00 us       3.00 us
 | | | | | |
 | | | | | |- sddk::matrix_storage::set_num_extra                         15       4.00 us       0.00       0.00           0 s           0 s       1.00 us
 | | | | | |- sddk::matrix_storage::remap_backward                        15      21.00 us       0.00       0.01       1.00 us       1.00 us       2.00 us
 | | | | |
 | | | | |- sirius::Beta_projectors_base::inner                           15      93.23 ms       0.14      16.82       6.71 ms       1.12 ms       9.50 ms
 | | | | |- sirius::Non_local_operator::apply                             30     179.41 ms       0.26      32.36       6.56 ms       1.08 ms       9.33 ms
 | | | |
 | | | |- sddk::orthogonalize                                             15     208.32 ms       0.31      19.74      11.53 ms       3.86 ms      25.75 ms
 | | | | |- sddk::inner                                                   29      56.14 ms       0.08      26.95       1.56 ms      48.00 us       5.01 ms
 | | | | | |- sddk::inner|local                                           29      56.00 ms       0.08      99.74       1.55 ms      43.00 us       5.01 ms
 | | | | |
 | | | | |- sddk::orthogonalize|tmtrx                                     15     263.00 us       0.00       0.13      20.00 us       3.00 us      31.00 us
 | | | | |- sddk::orthogonalize|transform                                 15      32.01 ms       0.05      15.37       2.45 ms     103.00 us       3.04 ms
 | | | | |- sddk::transform                                               14     119.79 ms       0.18      57.50       7.39 ms       2.93 ms      17.07 ms
 | | | | | |- sddk::transform|init                                        14       7.68 ms       0.01       6.41     580.50 us      74.00 us       1.02 ms
 | | | | | |- sddk::transform|local                                       42     112.05 ms       0.17      93.53       2.36 ms     823.00 us       6.61 ms
 | | | |
 | | | |- sirius::Band::set_subspace_mtrx                                 15      55.99 ms       0.08       5.30       3.02 ms       1.19 ms       6.44 ms
 | | | | |- sddk::inner                                                   15      53.47 ms       0.08      95.50       2.91 ms     940.00 us       6.15 ms
 | | | | | |- sddk::inner|local                                           15      53.43 ms       0.08      99.94       2.91 ms     939.00 us       6.15 ms
 | | | |
 | | | |- Eigensolver_lapack|zheevx                                        1     628.00 us       0.00       0.06     628.00 us     628.00 us     628.00 us
 | | | |- sirius::residuals                                               15     144.43 ms       0.21      13.68       9.68 ms       2.77 ms      16.55 ms
 | | | | |- sddk::transform                                               15     113.01 ms       0.17      78.25       6.56 ms       2.38 ms      13.80 ms
 | | | | | |- sddk::transform|init                                        15       1.03 ms       0.00       0.91      70.00 us      13.00 us     104.00 us
 | | | | | |- sddk::transform|local                                       30     111.93 ms       0.17      99.04       3.43 ms       1.18 ms       6.94 ms
 | | | | |
 | | | | |- sirius::normalized_preconditioned_residuals                   15      31.20 ms       0.05      21.60       2.22 ms     386.00 us       3.11 ms
 | | | |
 | | | |- sirius::Band::diag_pseudo_potential_davidson|evp                14      29.03 ms       0.04       2.75       1.98 ms     937.00 us       3.79 ms
 | | | | |- Eigensolver_lapack|zheevx                                     14      29.02 ms       0.04      99.96       1.98 ms     937.00 us       3.79 ms
 | | | |
 | | | |- sirius::Band::diag_pseudo_potential_davidson|update_phi          4      60.03 ms       0.09       5.69      17.72 ms       5.03 ms      19.56 ms
 | | | | |- sddk::transform                                                7      59.14 ms       0.09      98.51       6.81 ms       5.03 ms      12.43 ms
 | | | | | |- sddk::transform|init                                         7     364.00 us       0.00       0.62      45.00 us      34.00 us      72.00 us
 | | | | | |- sddk::transform|local                                       10      58.74 ms       0.09      99.34       5.86 ms       4.99 ms       6.76 ms
 | |
 | |- sddk::matrix_storage::matrix_storage                                 4       5.00 us       0.00       0.00       1.00 us       1.00 us       2.00 us
 | |- sirius::Hamiltonian_k::apply_h_s                                     2      57.59 ms       0.08       5.14      28.79 ms      13.36 ms      44.23 ms
 | | |- sirius::Local_operator::apply_h                                    1      24.38 ms       0.04      42.33      24.38 ms      24.38 ms      24.38 ms
 | | | |- sddk::matrix_storage::remap_forward                              1       2.00 us       0.00       0.01       2.00 us       2.00 us       2.00 us
 | | | | |- sddk::matrix_storage::set_num_extra                            1       2.00 us       0.00     100.00       2.00 us       2.00 us       2.00 us
 | | | |
 | | | |- sddk::matrix_storage::set_num_extra                              1           0 s       0.00       0.00           0 s           0 s           0 s
 | | | |- sddk::matrix_storage::remap_backward                             1       1.00 us       0.00       0.00       1.00 us       1.00 us       1.00 us
 | | |
 | | |- sirius::Beta_projectors_base::inner                                2      13.42 ms       0.02      23.30       6.71 ms       6.68 ms       6.74 ms
 | | |- sirius::Non_local_operator::apply                                  3      19.23 ms       0.03      33.39       6.44 ms       6.24 ms       6.54 ms
 | |
 | |- sddk::inner                                                          1       1.47 ms       0.00       0.13       1.47 ms       1.47 ms       1.47 ms
 | | |- sddk::inner|local                                                  1       1.46 ms       0.00      99.73       1.46 ms       1.46 ms       1.46 ms
 | |
 | |- sirius::K_point_set::sync_band_energies                              1       4.00 us       0.00       0.00       4.00 us       4.00 us       4.00 us
 |
 |- sirius::K_point_set::find_band_occupancies                             1      24.00 us       0.00       0.00      24.00 us      24.00 us      24.00 us
 |- sirius::Density::generate                                              1     425.76 ms       0.63       0.63     425.76 ms     425.76 ms     425.76 ms
 | |- sirius::Density::generate_valence                                    1     425.76 ms       0.63     100.00     425.76 ms     425.76 ms     425.76 ms
 | | |- sddk::matrix_storage::remap_forward                                1       3.00 us       0.00       0.00       3.00 us       3.00 us       3.00 us
 | | | |- sddk::matrix_storage::set_num_extra                              1       3.00 us       0.00     100.00       3.00 us       3.00 us       3.00 us
 | | |
 | | |- sirius::Density::add_k_point_contribution_dm                       1       4.76 ms       0.01       1.12       4.76 ms       4.76 ms       4.76 ms
 | | | |- sirius::Beta_projectors_base::inner                              1       4.67 ms       0.01      98.07       4.67 ms       4.67 ms       4.67 ms
 | | |
 | | |- sirius::Density::add_k_point_contribution_rg                       1       9.48 ms       0.01       2.23       9.48 ms       9.48 ms       9.48 ms
 | | |- sirius::Smooth_periodic_function::fft_transform                    1     303.00 us       0.00       0.07     303.00 us     303.00 us     303.00 us
 | | |- sirius::Density::augment                                           1     410.85 ms       0.61      96.50     410.85 ms     410.85 ms     410.85 ms
 | | | |- sirius::Density::generate_rho_aug                                1     410.49 ms       0.61      99.91     410.49 ms     410.49 ms     410.49 ms
 | | | | |- sirius::Density::generate_rho_aug|gemm                         2     142.30 ms       0.21      34.67      71.15 ms      66.34 ms      75.97 ms
 | | | | |- sirius::Density::generate_rho_aug|sum                          2     255.66 ms       0.38      62.28     127.83 ms     127.35 ms     128.32 ms
 |
 |- sirius::Field4D::symmetrize                                            1      83.15 ms       0.12       0.12      83.15 ms      83.15 ms      83.15 ms
 | |- sirius::symmetrize_function|fpw                                      1      83.15 ms       0.12     100.00      83.15 ms      83.15 ms      83.15 ms
 | | |- sddk::Gvec_shells::remap_forward                                   1       2.76 ms       0.00       3.32       2.76 ms       2.76 ms       2.76 ms
 | | |- sirius::symmetrize_function|fpw|local                              1      76.39 ms       0.11      91.87      76.39 ms      76.39 ms      76.39 ms
 | | |- sddk::Gvec_shells::remap_backward                                  1       2.87 ms       0.00       3.45       2.87 ms       2.87 ms       2.87 ms
 |
 |- sirius::Density::symmetrize_density_matrix                             1      14.21 ms       0.02       0.02      14.21 ms      14.21 ms      14.21 ms
 |- sirius::Smooth_periodic_function::fft_transform                        1       2.97 ms       0.00       0.00       2.97 ms       2.97 ms       2.97 ms
 |- sirius::finalize                                                       1      10.35 ms       0.02       0.02      10.35 ms      10.35 ms      10.35 ms

==========================================================================================================================================================
FE_DIVBYZERO exception
