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|
ABACUS v3.4.4
Atomic-orbital Based Ab-initio Computation at UStc
Website: http://abacus.ustc.edu.cn/
Documentation: https://abacus.deepmodeling.com/
Repository: https://github.com/abacusmodeling/abacus-develop
https://github.com/deepmodeling/abacus-develop
Commit: unknown
Start Time is Wed Dec 27 21:30:14 2023
------------------------------------------------------------------------------------
READING GENERAL INFORMATION
global_out_dir = OUT.ABACUS/
global_in_card = INPUT
pseudo_dir =
orbital_dir =
DRANK = 1
DSIZE = 10
DCOLOR = 1
GRANK = 1
GSIZE = 1
The esolver type has been set to : ksdft_lcao
RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4114 CPU @ 2.20GHz
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
| |
| Reading atom information in unitcell: |
| From the input file and the structure file we know the number of |
| different elments in this unitcell, then we list the detail |
| information for each element, especially the zeta and polar atomic |
| orbital number for each element. The total atom number is counted. |
| We calculate the nearest atom distance for each atom and show the |
| Cartesian and Direct coordinates for each atom. We list the file |
| address for atomic orbitals. The volume and the lattice vectors |
| in real and reciprocal space is also shown. |
| |
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
READING UNITCELL INFORMATION
ntype = 2
lattice constant (Bohr) = 1
lattice constant (Angstrom) = 0.529177
READING ATOM TYPE 1
atom label = Na
L=0, number of zeta = 4
L=1, number of zeta = 2
L=2, number of zeta = 1
number of atom for this type = 32
READING ATOM TYPE 2
atom label = Cl
L=0, number of zeta = 2
L=1, number of zeta = 2
L=2, number of zeta = 1
number of atom for this type = 32
TOTAL ATOM NUMBER = 64
DIRECT COORDINATES
atom x y z mag vx vy vz
taud_Na1 0.0009299634 0.0000000000 0.0000000000 +1.0000 0.0000000000 0.0000000000 0.0000000000
taud_Na2 0.5000000000 0.0000000000 0.0000000000 +1.0000 0.0000000000 0.0000000000 0.0000000000
taud_Na3 0.0000000000 0.5000000000 0.0000000000 +1.0000 0.0000000000 0.0000000000 0.0000000000
taud_Na4 0.5000000000 0.5000000000 0.0000000000 +1.0000 0.0000000000 0.0000000000 0.0000000000
taud_Na5 0.0000000000 0.0000000000 0.5000000000 +1.0000 0.0000000000 0.0000000000 0.0000000000
taud_Na6 0.5000000000 0.0000000000 0.5000000000 +1.0000 0.0000000000 0.0000000000 0.0000000000
taud_Na7 0.0000000000 0.5000000000 0.5000000000 +1.0000 0.0000000000 0.0000000000 0.0000000000
taud_Na8 0.5000000000 0.5000000000 0.5000000000 +1.0000 0.0000000000 0.0000000000 0.0000000000
taud_Na9 0.0000000000 0.2500000000 0.2500000000 +1.0000 0.0000000000 0.0000000000 0.0000000000
taud_Na10 0.5000000000 0.2500000000 0.2500000000 +1.0000 0.0000000000 0.0000000000 0.0000000000
taud_Na11 0.0000000000 0.7500000000 0.2500000000 +1.0000 0.0000000000 0.0000000000 0.0000000000
taud_Na12 0.5000000000 0.7500000000 0.2500000000 +1.0000 0.0000000000 0.0000000000 0.0000000000
taud_Na13 0.0000000000 0.2500000000 0.7500000000 +1.0000 0.0000000000 0.0000000000 0.0000000000
taud_Na14 0.5000000000 0.2500000000 0.7500000000 +1.0000 0.0000000000 0.0000000000 0.0000000000
taud_Na15 0.0000000000 0.7500000000 0.7500000000 +1.0000 0.0000000000 0.0000000000 0.0000000000
taud_Na16 0.5000000000 0.7500000000 0.7500000000 +1.0000 0.0000000000 0.0000000000 0.0000000000
taud_Na17 0.2500000000 0.0000000000 0.2500000000 +1.0000 0.0000000000 0.0000000000 0.0000000000
taud_Na18 0.7500000000 0.0000000000 0.2500000000 +1.0000 0.0000000000 0.0000000000 0.0000000000
taud_Na19 0.2500000000 0.5000000000 0.2500000000 +1.0000 0.0000000000 0.0000000000 0.0000000000
taud_Na20 0.7500000000 0.5000000000 0.2500000000 +1.0000 0.0000000000 0.0000000000 0.0000000000
taud_Na21 0.2500000000 0.0000000000 0.7500000000 +1.0000 0.0000000000 0.0000000000 0.0000000000
taud_Na22 0.7500000000 0.0000000000 0.7500000000 +1.0000 0.0000000000 0.0000000000 0.0000000000
taud_Na23 0.2500000000 0.5000000000 0.7500000000 +1.0000 0.0000000000 0.0000000000 0.0000000000
taud_Na24 0.7500000000 0.5000000000 0.7500000000 +1.0000 0.0000000000 0.0000000000 0.0000000000
taud_Na25 0.2500000000 0.2500000000 0.0000000000 +1.0000 0.0000000000 0.0000000000 0.0000000000
taud_Na26 0.7500000000 0.2500000000 0.0000000000 +1.0000 0.0000000000 0.0000000000 0.0000000000
taud_Na27 0.2500000000 0.7500000000 0.0000000000 +1.0000 0.0000000000 0.0000000000 0.0000000000
taud_Na28 0.7500000000 0.7500000000 0.0000000000 +1.0000 0.0000000000 0.0000000000 0.0000000000
taud_Na29 0.2500000000 0.2500000000 0.5000000000 +1.0000 0.0000000000 0.0000000000 0.0000000000
taud_Na30 0.7500000000 0.2500000000 0.5000000000 +1.0000 0.0000000000 0.0000000000 0.0000000000
taud_Na31 0.2500000000 0.7500000000 0.5000000000 +1.0000 0.0000000000 0.0000000000 0.0000000000
taud_Na32 0.7500000000 0.7500000000 0.5000000000 +1.0000 0.0000000000 0.0000000000 0.0000000000
taud_Cl1 0.2500000000 0.2500000000 0.2500000000 +2.0000 0.0000000000 0.0000000000 0.0000000000
taud_Cl2 0.7500000000 0.2500000000 0.2500000000 +2.0000 0.0000000000 0.0000000000 0.0000000000
taud_Cl3 0.2500000000 0.7500000000 0.2500000000 +2.0000 0.0000000000 0.0000000000 0.0000000000
taud_Cl4 0.7500000000 0.7500000000 0.2500000000 +2.0000 0.0000000000 0.0000000000 0.0000000000
taud_Cl5 0.2500000000 0.2500000000 0.7500000000 +2.0000 0.0000000000 0.0000000000 0.0000000000
taud_Cl6 0.7500000000 0.2500000000 0.7500000000 +2.0000 0.0000000000 0.0000000000 0.0000000000
taud_Cl7 0.2500000000 0.7500000000 0.7500000000 +2.0000 0.0000000000 0.0000000000 0.0000000000
taud_Cl8 0.7500000000 0.7500000000 0.7500000000 +2.0000 0.0000000000 0.0000000000 0.0000000000
taud_Cl9 0.2500000000 0.0000000000 0.0000000000 +2.0000 0.0000000000 0.0000000000 0.0000000000
taud_Cl10 0.7500000000 0.0000000000 0.0000000000 +2.0000 0.0000000000 0.0000000000 0.0000000000
taud_Cl11 0.2500000000 0.5000000000 0.0000000000 +2.0000 0.0000000000 0.0000000000 0.0000000000
taud_Cl12 0.7500000000 0.5000000000 0.0000000000 +2.0000 0.0000000000 0.0000000000 0.0000000000
taud_Cl13 0.2500000000 0.0000000000 0.5000000000 +2.0000 0.0000000000 0.0000000000 0.0000000000
taud_Cl14 0.7500000000 0.0000000000 0.5000000000 +2.0000 0.0000000000 0.0000000000 0.0000000000
taud_Cl15 0.2500000000 0.5000000000 0.5000000000 +2.0000 0.0000000000 0.0000000000 0.0000000000
taud_Cl16 0.7500000000 0.5000000000 0.5000000000 +2.0000 0.0000000000 0.0000000000 0.0000000000
taud_Cl17 0.0000000000 0.2500000000 0.0000000000 +2.0000 0.0000000000 0.0000000000 0.0000000000
taud_Cl18 0.5000000000 0.2500000000 0.0000000000 +2.0000 0.0000000000 0.0000000000 0.0000000000
taud_Cl19 0.0000000000 0.7500000000 0.0000000000 +2.0000 0.0000000000 0.0000000000 0.0000000000
taud_Cl20 0.5000000000 0.7500000000 0.0000000000 +2.0000 0.0000000000 0.0000000000 0.0000000000
taud_Cl21 0.0000000000 0.2500000000 0.5000000000 +2.0000 0.0000000000 0.0000000000 0.0000000000
taud_Cl22 0.5000000000 0.2500000000 0.5000000000 +2.0000 0.0000000000 0.0000000000 0.0000000000
taud_Cl23 0.0000000000 0.7500000000 0.5000000000 +2.0000 0.0000000000 0.0000000000 0.0000000000
taud_Cl24 0.5000000000 0.7500000000 0.5000000000 +2.0000 0.0000000000 0.0000000000 0.0000000000
taud_Cl25 0.0000000000 0.0000000000 0.2500000000 +2.0000 0.0000000000 0.0000000000 0.0000000000
taud_Cl26 0.5000000000 0.0000000000 0.2500000000 +2.0000 0.0000000000 0.0000000000 0.0000000000
taud_Cl27 0.0000000000 0.5000000000 0.2500000000 +2.0000 0.0000000000 0.0000000000 0.0000000000
taud_Cl28 0.5000000000 0.5000000000 0.2500000000 +2.0000 0.0000000000 0.0000000000 0.0000000000
taud_Cl29 0.0000000000 0.0000000000 0.7500000000 +2.0000 0.0000000000 0.0000000000 0.0000000000
taud_Cl30 0.5000000000 0.0000000000 0.7500000000 +2.0000 0.0000000000 0.0000000000 0.0000000000
taud_Cl31 0.0000000000 0.5000000000 0.7500000000 +2.0000 0.0000000000 0.0000000000 0.0000000000
taud_Cl32 0.5000000000 0.5000000000 0.7500000000 +2.0000 0.0000000000 0.0000000000 0.0000000000
Volume (Bohr^3) = 9947.01
Volume (A^3) = 1473.99
Lattice vectors: (Cartesian coordinate: in unit of a_0)
+21.5062 +0 +0
+0 +21.5062 +0
+0 +0 +21.5062
Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0)
+0.0464982 -0 +0
-0 +0.0464982 -0
+0 -0 +0.0464982
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
| |
| Reading pseudopotentials files: |
| The pseudopotential file is in UPF format. The 'NC' indicates that |
| the type of pseudopotential is 'norm conserving'. Functional of |
| exchange and correlation is decided by 4 given parameters in UPF |
| file. We also read in the 'core correction' if there exists. |
| Also we can read the valence electrons number and the maximal |
| angular momentum used in this pseudopotential. We also read in the |
| trail wave function, trail atomic density and local-pseudopotential|
| on logrithmic grid. The non-local pseudopotential projector is also|
| read in if there is any. |
| |
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
PAO radial cut off (Bohr) = 15
Read in pseudopotential file is Na_ONCV_PBE-1.0.upf
pseudopotential type = NC
exchange-correlation functional = PBE
nonlocal core correction = 0
valence electrons = 9
lmax = 1
number of zeta = 0
number of projectors = 4
L of projector = 0
L of projector = 0
L of projector = 1
L of projector = 1
PAO radial cut off (Bohr) = 15
Read in pseudopotential file is Cl_ONCV_PBE-1.0.upf
pseudopotential type = NC
exchange-correlation functional = PBE
nonlocal core correction = 0
valence electrons = 7
lmax = 1
number of zeta = 0
number of projectors = 4
L of projector = 0
L of projector = 0
L of projector = 1
L of projector = 1
initial pseudo atomic orbital number = 0
NLOCAL = 896
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Warning: the number of valence electrons in pseudopotential > 1 for Na: [Ne] 3s1
Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient.
If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
| |
| Setup plane waves of charge/potential: |
| Use the energy cutoff and the lattice vectors to generate the |
| dimensions of FFT grid. The number of FFT grid on each processor |
| is 'nrxx'. The number of plane wave basis in reciprocal space is |
| different for charege/potential and wave functions. We also set |
| the 'sticks' for the parallel of FFT. The number of plane waves |
| is 'npw' in each processor. |
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
SETUP THE PLANE WAVE BASIS
energy cutoff for charge/potential (unit:Ry) = 240
fft grid for charge/potential = [ 108, 108, 108 ]
fft grid division = [ 4, 4, 4 ]
big fft grid for charge/potential = [ 27, 27, 27 ]
nbxx = 2187
nrxx = 139968
SETUP PLANE WAVES FOR CHARGE/POTENTIAL
number of plane waves = 624307
number of sticks = 8825
PARALLEL PW FOR CHARGE/POTENTIAL
PROC COLUMNS(POT) PW
1 883 62433
2 882 62430
3 882 62430
4 882 62430
5 882 62430
6 882 62430
7 883 62431
8 883 62431
9 883 62431
10 883 62431
--------------- sum -------------------
10 8825 624307
number of |g| = 2311
max |g| = 6.07761
min |g| = 0.00432416
----------- Double Check Mixing Parameters Begin ------------
mixing_type: broyden
mixing_beta: 0.8
mixing_gg0: 1
mixing_ndim: 8
----------- Double Check Mixing Parameters End ------------
SETUP THE ELECTRONS NUMBER
electron number of element Na = 9
total electron number of element Na = 288
electron number of element Cl = 7
total electron number of element Cl = 224
AUTOSET number of electrons: = 512
DONE : SETUP UNITCELL Time : 0.13657 (SEC)
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
| |
| Setup K-points |
| We setup the k-points according to input parameters. |
| The reduced k-points are set according to symmetry operations. |
| We treat the spin as another set of k-points. |
| |
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
SETUP K-POINTS
nspin = 1
Input type of k points = Monkhorst-Pack(Gamma)
nkstot = 1
nkstot_ibz = 1
IBZ DirectX DirectY DirectZ Weight ibz2bz
1 0 0 0 1 0
nkstot now = 1
KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT
1 0 0 0 1
k-point number in this process = 1
minimum distributed K point number = 1
KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT
1 0 0 0 2
KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT
1 0 0 0 2
DONE : INIT K-POINTS Time : 0.137121 (SEC)
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
| |
| Setup plane waves of wave functions: |
| Use the energy cutoff and the lattice vectors to generate the |
| dimensions of FFT grid. The number of FFT grid on each processor |
| is 'nrxx'. The number of plane wave basis in reciprocal space is |
| different for charege/potential and wave functions. We also set |
| the 'sticks' for the parallel of FFT. The number of plane wave of |
| each k-point is 'npwk[ik]' in each processor |
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
SETUP PLANE WAVES FOR WAVE FUNCTIONS
energy cutoff for wavefunc (unit:Ry) = 60
fft grid for wave functions = [ 108, 108, 108 ]
number of plane waves = 78205
number of sticks = 2217
PARALLEL PW FOR WAVE FUNCTIONS
PROC COLUMNS(POT) PW
1 222 7822
2 222 7822
3 222 7822
4 222 7822
5 221 7819
6 221 7819
7 221 7819
8 222 7820
9 222 7820
10 222 7820
--------------- sum -------------------
10 2217 78205
DONE : INIT PLANEWAVE Time : 0.150342 (SEC)
occupied bands = 256
NLOCAL = 896
NBANDS = 308
NBANDS = 308
READING ORBITAL FILE NAMES FOR LCAO
orbital file: Na_gga_8au_100Ry_4s2p1d.orb
orbital file: Cl_gga_7au_100Ry_2s2p1d.orb
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
| |
| Setup numerical orbitals: |
| This part setup: numerical atomic orbitals, non-local projectors |
| and neutral potential (1D). The atomic orbitals information |
| including the radius, angular momentum and zeta number. |
| The neutral potential is the sum of local part of pseudopotential |
| and potential given by atomic charge, they will cancel out beyond |
| a certain radius cutoff, because the Z/r character. |
| |
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
SETUP ONE DIMENSIONAL ORBITALS/POTENTIAL
delta k (1/Bohr) = 0.01
delta r (Bohr) = 0.01
dr_uniform (Bohr) = 0.001
rmax (Bohr) = 30
kmesh = 779
ORBITAL L N nr dr RCUT CHECK_UNIT NEW_UNIT
1 0 0 801 0.01 8 1 1
2 0 1 801 0.01 8 1 1
3 0 2 801 0.01 8 1 1
4 0 3 801 0.01 8 1 1
5 1 0 801 0.01 8 1 1
6 1 1 801 0.01 8 1 1
7 2 0 801 0.01 8 1 1
ORBITAL L N nr dr RCUT CHECK_UNIT NEW_UNIT
1 0 0 701 0.01 7 1 1
2 0 1 701 0.01 7 1 1
3 1 0 701 0.01 7 1 1
4 1 1 701 0.01 7 1 1
5 2 0 701 0.01 7 1 1
SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS
SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS
max number of nonlocal projetors among all species is 4
SETUP THE DIVISION OF H/S MATRIX
divide the H&S matrix using 2D block algorithms.
nb2d = 32
global2local_row dimension = 896
global2local_col dimension = 896
nloc = 86016
-------------------------------------------
SELF-CONSISTENT
-------------------------------------------
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
| |
| Search adjacent atoms: |
| Set the adjacent atoms for each atom and set the periodic boundary |
| condition for the atoms on real space FFT grid. For k-dependent |
| algorithm, we also need to set the sparse H and S matrix element |
| for each atom. |
| |
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS
longest orb rcut (Bohr) = 8
longest nonlocal projector rcut (Bohr) = 3.3
searching radius is (Bohr)) = 16
searching radius unit is (Bohr)) = 1
SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION
real space grid = [ 108, 108, 108 ]
big cell numbers in grid = [ 27, 27, 27 ]
meshcell numbers in big cell = [ 4, 4, 4 ]
extended fft grid = [ 11, 11, 11 ]
dimension of extened grid = [ 50, 50, 50 ]
UnitCellTotal = 27
Atom number in sub-FFT-grid = 64
Local orbitals number in sub-FFT-grid = 896
lgd_last = 0
lgd_now = 896
Warning_Memory_Consuming allocated: LOC::DM 6.12 MB
allocate DM , the dimension is 896
enter setAlltoallvParameter, nblk = 32
pnum = 0
prow = 0
pcol = 0
nRow_in_proc = 448
nCol_in_proc = 192
pnum = 1
prow = 0
pcol = 1
nRow_in_proc = 448
nCol_in_proc = 192
pnum = 2
prow = 0
pcol = 2
nRow_in_proc = 448
nCol_in_proc = 192
pnum = 3
prow = 0
pcol = 3
nRow_in_proc = 448
nCol_in_proc = 160
pnum = 4
prow = 0
pcol = 4
nRow_in_proc = 448
nCol_in_proc = 160
pnum = 5
prow = 1
pcol = 0
nRow_in_proc = 448
nCol_in_proc = 192
pnum = 6
prow = 1
pcol = 1
nRow_in_proc = 448
nCol_in_proc = 192
pnum = 7
prow = 1
pcol = 2
nRow_in_proc = 448
nCol_in_proc = 192
pnum = 8
prow = 1
pcol = 3
nRow_in_proc = 448
nCol_in_proc = 160
pnum = 9
prow = 1
pcol = 4
nRow_in_proc = 448
nCol_in_proc = 160
receiver_size is 802816 ; receiver_size of each process is:
86016 86016 86016 71680 71680 86016 86016 86016 71680 71680
sender_size is 709120 ; sender_size of each process is:
86016 86016 50912 86016 52480 86016 37152 86016 86016 52480
Warning_Memory_Consuming allocated: LOC::A2A_receiv 12.3 MB
Warning_Memory_Consuming allocated: LOC::A2A_sender 21.6 MB
init_chg = atomic
DONE : INIT SCF Time : 1.10014 (SEC)
LCAO ALGORITHM --------------- ION= 1 ELEC= 1--------------------------------
K-S equation was solved by genelpa2
eigenvalues were copied to ekb
Density error is 0.066745338659
------------------------------------------------------
Energy Rydberg eV
------------------------------------------------------
E_KohnSham -3697.9497065022 -50313.1869258577
E_Harris -3699.9776863846 -50340.7790076874
E_Fermi -0.0122794820 -0.1670709236
------------------------------------------------------
LCAO ALGORITHM --------------- ION= 1 ELEC= 2--------------------------------
K-S equation was solved by genelpa2
eigenvalues were copied to ekb
Density error is 0.0304396377733
------------------------------------------------------
Energy Rydberg eV
------------------------------------------------------
E_KohnSham -3698.6044066481 -50322.0945783234
E_Harris -3707.8278349670 -50447.5857585552
E_Fermi 0.1018637723 1.3859277225
------------------------------------------------------
LCAO ALGORITHM --------------- ION= 1 ELEC= 3--------------------------------
K-S equation was solved by genelpa2
eigenvalues were copied to ekb
Density error is 0.00944238363116
------------------------------------------------------
Energy Rydberg eV
------------------------------------------------------
E_KohnSham -3698.6383219192 -50322.5560192597
E_Harris -3705.1409344013 -50411.0286009018
E_Fermi 0.0800159105 1.0886723135
------------------------------------------------------
LCAO ALGORITHM --------------- ION= 1 ELEC= 4--------------------------------
K-S equation was solved by genelpa2
eigenvalues were copied to ekb
Density error is 0.00242122997103
------------------------------------------------------
Energy Rydberg eV
------------------------------------------------------
E_KohnSham -3698.6385004277 -50322.5584479921
E_Harris -3699.6520006572 -50336.3478260382
E_Fermi 0.0838385800 1.1406824002
------------------------------------------------------
LCAO ALGORITHM --------------- ION= 1 ELEC= 5--------------------------------
K-S equation was solved by genelpa2
eigenvalues were copied to ekb
Density error is 0.000109844390463
------------------------------------------------------
Energy Rydberg eV
------------------------------------------------------
E_KohnSham -3698.6386393107 -50322.5603375924
E_Harris -3698.8873363531 -50325.9440344449
E_Fermi 0.0826961447 1.1251387701
------------------------------------------------------
LCAO ALGORITHM --------------- ION= 1 ELEC= 6--------------------------------
K-S equation was solved by genelpa2
eigenvalues were copied to ekb
Density error is 6.84992499544e-06
------------------------------------------------------
Energy Rydberg eV
------------------------------------------------------
E_KohnSham -3698.6386393756 -50322.5603384754
E_Harris -3698.6462832656 -50322.6643389343
E_Fermi 0.0826582878 1.1246237007
------------------------------------------------------
LCAO ALGORITHM --------------- ION= 1 ELEC= 7--------------------------------
K-S equation was solved by genelpa2
eigenvalues were copied to ekb
Density error is 9.83954623706e-07
----------------------------------------------------------
Energy Rydberg eV
----------------------------------------------------------
E_KohnSham -3698.6386393787 -50322.5603385169
E_KS(sigma->0) -3698.6386393787 -50322.5603385169
E_Harris -3698.6388893574 -50322.5637396523
E_band -558.5662840923 -7599.6841743425
E_one_elec -2058.9933924536 -28014.0422817195
E_Hartree 1134.3193693150 15433.2067744507
E_xc -591.6361503900 -8049.6227880887
E_Ewald -2182.3284658501 -29692.1020431594
E_entropy(-TS) 0.0000000000 0.0000000000
E_descf 0.0000000000 0.0000000000
E_exx 0.0000000000 0.0000000000
E_Fermi 0.0826552011 1.1245817049
----------------------------------------------------------
charge density convergence is achieved
final etot is -50322.560339 eV
EFERMI = 1.1245817049 eV
STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1
1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (7822 pws)
1 -48.2383 2.00000
2 -48.2381 2.00000
3 -48.2381 2.00000
4 -48.2380 2.00000
5 -48.2367 2.00000
6 -48.2365 2.00000
7 -48.2365 2.00000
8 -48.2364 2.00000
9 -48.2362 2.00000
10 -48.2362 2.00000
11 -48.2361 2.00000
12 -48.2361 2.00000
13 -48.2360 2.00000
14 -48.2360 2.00000
15 -48.2360 2.00000
16 -48.2360 2.00000
17 -48.2360 2.00000
18 -48.2360 2.00000
19 -48.2360 2.00000
20 -48.2360 2.00000
21 -48.2360 2.00000
22 -48.2360 2.00000
23 -48.2358 2.00000
24 -48.2358 2.00000
25 -48.2356 2.00000
26 -48.2356 2.00000
27 -48.2356 2.00000
28 -48.2355 2.00000
29 -48.2340 2.00000
30 -48.2339 2.00000
31 -48.2339 2.00000
32 -48.2338 2.00000
33 -20.1522 2.00000
34 -20.1522 2.00000
35 -20.1521 2.00000
36 -20.1521 2.00000
37 -20.1454 2.00000
38 -20.1454 2.00000
39 -20.1454 2.00000
40 -20.1454 2.00000
41 -20.1449 2.00000
42 -20.1449 2.00000
43 -20.1449 2.00000
44 -20.1449 2.00000
45 -20.1447 2.00000
46 -20.1447 2.00000
47 -20.1447 2.00000
48 -20.1447 2.00000
49 -20.1447 2.00000
50 -20.1445 2.00000
51 -20.1441 2.00000
52 -20.1406 2.00000
53 -20.1406 2.00000
54 -20.1402 2.00000
55 -20.1401 2.00000
56 -20.1401 2.00000
57 -20.1400 2.00000
58 -20.1399 2.00000
59 -20.1399 2.00000
60 -20.1399 2.00000
61 -20.1399 2.00000
62 -20.1397 2.00000
63 -20.1397 2.00000
64 -20.1383 2.00000
65 -20.1383 2.00000
66 -20.1382 2.00000
67 -20.1382 2.00000
68 -20.1382 2.00000
69 -20.1381 2.00000
70 -20.1371 2.00000
71 -20.1365 2.00000
72 -20.1365 2.00000
73 -20.1365 2.00000
74 -20.1365 2.00000
75 -20.1364 2.00000
76 -20.1360 2.00000
77 -20.1360 2.00000
78 -20.1359 2.00000
79 -20.1359 2.00000
80 -20.1358 2.00000
81 -20.1357 2.00000
82 -20.1357 2.00000
83 -20.1357 2.00000
84 -20.1357 2.00000
85 -20.1357 2.00000
86 -20.1357 2.00000
87 -20.1356 2.00000
88 -20.1351 2.00000
89 -20.1351 2.00000
90 -20.1350 2.00000
91 -20.1346 2.00000
92 -20.1346 2.00000
93 -20.1343 2.00000
94 -20.1318 2.00000
95 -20.1318 2.00000
96 -20.1317 2.00000
97 -20.1317 2.00000
98 -20.1316 2.00000
99 -20.1316 2.00000
100 -20.1316 2.00000
101 -20.1315 2.00000
102 -20.1315 2.00000
103 -20.1314 2.00000
104 -20.1312 2.00000
105 -20.1309 2.00000
106 -20.1309 2.00000
107 -20.1309 2.00000
108 -20.1299 2.00000
109 -20.1299 2.00000
110 -20.1299 2.00000
111 -20.1299 2.00000
112 -20.1299 2.00000
113 -20.1299 2.00000
114 -20.1299 2.00000
115 -20.1299 2.00000
116 -20.1298 2.00000
117 -20.1298 2.00000
118 -20.1297 2.00000
119 -20.1297 2.00000
120 -20.1297 2.00000
121 -20.1296 2.00000
122 -20.1293 2.00000
123 -20.1293 2.00000
124 -20.1285 2.00000
125 -20.1283 2.00000
126 -20.1279 2.00000
127 -20.1277 2.00000
128 -20.1277 2.00000
129 -11.4708 2.00000
130 -11.2827 2.00000
131 -11.2808 2.00000
132 -11.2808 2.00000
133 -11.2808 2.00000
134 -11.2808 2.00000
135 -11.2792 2.00000
136 -11.1767 2.00000
137 -11.1731 2.00000
138 -11.1730 2.00000
139 -11.1730 2.00000
140 -11.1730 2.00000
141 -11.1730 2.00000
142 -11.1730 2.00000
143 -11.1730 2.00000
144 -11.1730 2.00000
145 -11.1730 2.00000
146 -11.1730 2.00000
147 -11.1700 2.00000
148 -11.1568 2.00000
149 -11.1568 2.00000
150 -11.1568 2.00000
151 -11.1565 2.00000
152 -11.1108 2.00000
153 -11.1107 2.00000
154 -11.1106 2.00000
155 -11.0945 2.00000
156 -11.0931 2.00000
157 -11.0931 2.00000
158 -11.0931 2.00000
159 -11.0931 2.00000
160 -11.0911 2.00000
161 -0.737881 2.00000
162 -0.737881 2.00000
163 -0.737879 2.00000
164 -0.737866 2.00000
165 -0.449064 2.00000
166 -0.449053 2.00000
167 -0.449053 2.00000
168 -0.277412 2.00000
169 -0.277412 2.00000
170 -0.276646 2.00000
171 -0.276365 2.00000
172 -0.276290 2.00000
173 -0.276249 2.00000
174 -0.276249 2.00000
175 -0.276245 2.00000
176 -0.276130 2.00000
177 -0.275858 2.00000
178 -0.275110 2.00000
179 -0.275110 2.00000
180 0.00827723 2.00000
181 0.00827723 2.00000
182 0.00923979 2.00000
183 0.00923979 2.00000
184 0.00939889 2.00000
185 0.00943374 2.00000
186 0.00943498 2.00000
187 0.00943648 2.00000
188 0.00963454 2.00000
189 0.00963454 2.00000
190 0.0105699 2.00000
191 0.0105699 2.00000
192 0.103965 2.00000
193 0.104359 2.00000
194 0.104360 2.00000
195 0.104360 2.00000
196 0.104375 2.00000
197 0.104757 2.00000
198 0.385985 2.00000
199 0.385985 2.00000
200 0.386117 2.00000
201 0.386216 2.00000
202 0.386216 2.00000
203 0.386269 2.00000
204 0.386331 2.00000
205 0.386339 2.00000
206 0.386354 2.00000
207 0.386415 2.00000
208 0.386698 2.00000
209 0.386698 2.00000
210 0.405957 2.00000
211 0.406249 2.00000
212 0.406361 2.00000
213 0.406361 2.00000
214 0.406431 2.00000
215 0.406542 2.00000
216 0.555829 2.00000
217 0.555829 2.00000
218 0.555832 2.00000
219 0.555834 2.00000
220 0.555834 2.00000
221 0.555840 2.00000
222 0.822387 2.00000
223 0.822387 2.00000
224 0.823262 2.00000
225 0.823338 2.00000
226 0.823338 2.00000
227 0.823518 2.00000
228 0.823520 2.00000
229 0.823520 2.00000
230 0.823699 2.00000
231 0.823699 2.00000
232 0.824588 2.00000
233 0.824588 2.00000
234 0.886215 2.00000
235 0.886215 2.00000
236 0.887493 2.00000
237 0.887746 2.00000
238 0.887791 2.00000
239 0.887794 2.00000
240 0.887796 2.00000
241 0.887796 2.00000
242 0.888017 2.00000
243 0.888086 2.00000
244 0.888332 2.00000
245 0.888332 2.00000
246 0.890296 2.00000
247 0.890297 2.00000
248 0.890300 2.00000
249 0.890300 2.00000
250 0.890318 2.00000
251 0.890423 2.00000
252 0.891408 2.00000
253 0.891408 2.00000
254 1.12457 2.00000
255 1.12457 2.00000
256 1.12458 2.00000
257 6.09291 0.00000
258 8.14987 0.00000
259 8.15103 0.00000
260 8.15103 0.00000
261 8.15103 0.00000
262 8.15104 0.00000
263 8.15220 0.00000
264 9.40384 0.00000
265 9.40385 0.00000
266 9.40385 0.00000
267 9.62306 0.00000
268 9.62361 0.00000
269 9.62361 0.00000
270 9.62444 0.00000
271 9.62446 0.00000
272 9.62447 0.00000
273 9.62447 0.00000
274 9.62447 0.00000
275 9.62450 0.00000
276 9.62532 0.00000
277 9.62532 0.00000
278 9.62587 0.00000
279 10.6994 0.00000
280 10.7000 0.00000
281 10.7000 0.00000
282 10.7000 0.00000
283 10.7000 0.00000
284 10.7006 0.00000
285 11.1548 0.00000
286 11.1548 0.00000
287 11.1549 0.00000
288 11.1549 0.00000
289 11.1835 0.00000
290 11.1835 0.00000
291 11.1835 0.00000
292 11.6414 0.00000
293 11.6414 0.00000
294 11.6414 0.00000
295 11.6414 0.00000
296 12.4055 0.00000
297 12.4077 0.00000
298 12.4077 0.00000
299 12.4078 0.00000
300 12.4078 0.00000
301 12.4100 0.00000
302 12.8898 0.00000
303 12.8909 0.00000
304 12.8909 0.00000
305 12.8910 0.00000
306 12.8915 0.00000
307 12.8915 0.00000
308 12.8915 0.00000
correction force for each atom along direction 1 is -2.75475e-08
correction force for each atom along direction 2 is 2.31640e-15
correction force for each atom along direction 3 is 1.75151e-16
------------------------------------------------------------------------------------------
TOTAL-FORCE (eV/Angstrom)
------------------------------------------------------------------------------------------
Na1 -0.0185537138 0.0000000000 0.0000000000
Na2 0.0016310833 0.0000000000 0.0000000000
Na3 0.0010278690 0.0000000000 0.0000000000
Na4 -0.0009026587 0.0000000000 0.0000000000
Na5 0.0010278690 0.0000000000 0.0000000000
Na6 -0.0009026587 0.0000000000 0.0000000000
Na7 0.0008526393 0.0000000000 0.0000000000
Na8 -0.0008577286 0.0000000000 0.0000000000
Na9 0.0005406892 -0.0000038693 -0.0000038693
Na10 -0.0007466168 0.0000000000 0.0000000000
Na11 0.0005406892 0.0000038693 -0.0000038693
Na12 -0.0007466168 0.0000000000 0.0000000000
Na13 0.0005406892 -0.0000038693 0.0000038693
Na14 -0.0007466168 0.0000000000 0.0000000000
Na15 0.0005406892 0.0000038693 0.0000038693
Na16 -0.0007466168 0.0000000000 0.0000000000
Na17 0.0006294893 0.0000000000 0.0018322079
Na18 0.0006330235 0.0000000000 -0.0018312896
Na19 -0.0000075135 0.0000000000 -0.0000281788
Na20 -0.0000136891 0.0000000000 0.0000272308
Na21 0.0006294893 0.0000000000 -0.0018322079
Na22 0.0006330235 0.0000000000 0.0018312896
Na23 -0.0000075135 0.0000000000 0.0000281788
Na24 -0.0000136891 0.0000000000 -0.0000272308
Na25 0.0006294893 0.0018322079 0.0000000000
Na26 0.0006330235 -0.0018312896 0.0000000000
Na27 0.0006294893 -0.0018322079 0.0000000000
Na28 0.0006330235 0.0018312896 0.0000000000
Na29 -0.0000075135 -0.0000281788 0.0000000000
Na30 -0.0000136891 0.0000272308 0.0000000000
Na31 -0.0000075135 0.0000281788 0.0000000000
Na32 -0.0000136891 -0.0000272308 0.0000000000
Cl1 -0.0001148757 -0.0005605564 -0.0005605564
Cl2 -0.0001245778 0.0005583112 0.0005583112
Cl3 -0.0001148757 0.0005605564 -0.0005605564
Cl4 -0.0001245778 -0.0005583112 0.0005583112
Cl5 -0.0001148757 -0.0005605564 0.0005605564
Cl6 -0.0001245778 0.0005583112 -0.0005583112
Cl7 -0.0001148757 0.0005605564 0.0005605564
Cl8 -0.0001245778 -0.0005583112 -0.0005583112
Cl9 0.0049196015 0.0000000000 0.0000000000
Cl10 0.0044717998 0.0000000000 0.0000000000
Cl11 0.0000602802 0.0000000000 0.0000000000
Cl12 0.0000510201 0.0000000000 0.0000000000
Cl13 0.0000602802 0.0000000000 0.0000000000
Cl14 0.0000510201 0.0000000000 0.0000000000
Cl15 0.0000056123 0.0000000000 0.0000000000
Cl16 -0.0000013711 0.0000000000 0.0000000000
Cl17 0.0029042630 -0.0000113765 0.0000000000
Cl18 -0.0019221206 -0.0000042411 0.0000000000
Cl19 0.0029042630 0.0000113765 0.0000000000
Cl20 -0.0019221206 0.0000042411 0.0000000000
Cl21 0.0009642068 0.0000014326 0.0000000000
Cl22 -0.0009775143 -0.0000003429 0.0000000000
Cl23 0.0009642068 -0.0000014326 0.0000000000
Cl24 -0.0009775143 0.0000003429 0.0000000000
Cl25 0.0029042630 0.0000000000 -0.0000113765
Cl26 -0.0019221206 0.0000000000 -0.0000042411
Cl27 0.0009642068 0.0000000000 0.0000014326
Cl28 -0.0009775143 0.0000000000 -0.0000003429
Cl29 0.0029042630 0.0000000000 0.0000113765
Cl30 -0.0019221206 0.0000000000 0.0000042411
Cl31 0.0009642068 0.0000000000 -0.0000014326
Cl32 -0.0009775143 0.0000000000 0.0000003429
------------------------------------------------------------------------------------------
--------------------------------------------
!FINAL_ETOT_IS -50322.56033851693 eV
--------------------------------------------
TIME STATISTICS
------------------------------------------------------------------------------------
CLASS_NAME NAME TIME(Sec) CALLS AVG(Sec) PER(%)
------------------------------------------------------------------------------------
total 26.56 9 2.95 100.00
Driver reading 0.07 1 0.07 0.26
Input Init 0.06 1 0.06 0.22
Input_Conv Convert 0.00 1 0.00 0.00
Driver driver_line 26.49 1 26.49 99.74
UnitCell check_tau 0.00 1 0.00 0.00
PW_Basis_Sup setuptransform 0.02 1 0.02 0.07
PW_Basis_Sup distributeg 0.01 1 0.01 0.04
mymath heapsort 0.01 3 0.00 0.04
PW_Basis_K setuptransform 0.01 1 0.01 0.03
PW_Basis_K distributeg 0.01 1 0.01 0.03
PW_Basis setup_struc_factor 0.13 1 0.13 0.49
ORB_control read_orb_first 0.19 1 0.19 0.70
LCAO_Orbitals Read_Orbitals 0.19 1 0.19 0.70
NOrbital_Lm extra_uniform 0.11 12 0.01 0.40
Mathzone_Add1 SplineD2 0.00 12 0.00 0.00
Mathzone_Add1 Cubic_Spline_Interpolation 0.00 12 0.00 0.02
Mathzone_Add1 Uni_Deriv_Phi 0.10 12 0.01 0.36
Sphbes Spherical_Bessel 0.02 6232 0.00 0.09
ppcell_vl init_vloc 0.03 1 0.03 0.13
Ions opt_ions 25.89 1 25.89 97.49
ESolver_KS_LCAO Run 18.52 1 18.52 69.74
ESolver_KS_LCAO beforescf 0.44 1 0.44 1.67
ESolver_KS_LCAO beforesolver 0.17 1 0.17 0.63
ESolver_KS_LCAO set_matrix_grid 0.09 1 0.09 0.34
atom_arrange search 0.01 1 0.01 0.02
Grid_Technique init 0.08 1 0.08 0.31
Grid_BigCell grid_expansion_index 0.01 2 0.00 0.02
Record_adj for_2d 0.00 1 0.00 0.00
Grid_Driver Find_atom 0.00 768 0.00 0.01
LCAO_Hamilt grid_prepare 0.00 1 0.00 0.00
OverlapNew initialize_SR 0.00 1 0.00 0.01
EkineticNew initialize_HR 0.00 1 0.00 0.01
NonlocalNew initialize_HR 0.00 1 0.00 0.01
Veff initialize_HR 0.00 1 0.00 0.00
LOC Alltoall 0.03 1 0.03 0.12
Charge set_rho_core 0.00 1 0.00 0.00
Charge atomic_rho 0.05 1 0.05 0.18
PW_Basis_Sup recip2real 0.47 48 0.01 1.76
PW_Basis_Sup gathers_scatterp 0.32 48 0.01 1.19
Potential init_pot 0.22 1 0.22 0.84
Potential update_from_charge 1.54 8 0.19 5.78
Potential cal_fixed_v 0.01 1 0.01 0.04
PotLocal cal_fixed_v 0.01 1 0.01 0.04
Potential cal_v_eff 1.52 8 0.19 5.72
H_Hartree_pw v_hartree 0.16 8 0.02 0.62
PW_Basis_Sup real2recip 0.50 56 0.01 1.89
PW_Basis_Sup gatherp_scatters 0.31 56 0.01 1.18
PotXC cal_v_eff 1.35 8 0.17 5.07
XC_Functional v_xc 1.34 8 0.17 5.04
Potential interpolate_vrs 0.01 8 0.00 0.03
H_Ewald_pw compute_ewald 0.01 1 0.01 0.03
HSolverLCAO solve 16.50 7 2.36 62.12
HamiltLCAO updateHk 7.84 7 1.12 29.54
OperatorLCAO init 7.25 21 0.35 27.30
OverlapNew calculate_SR 0.29 1 0.29 1.11
OverlapNew contributeHk 0.00 1 0.00 0.00
EkineticNew contributeHR 0.31 7 0.04 1.15
EkineticNew calculate_HR 0.31 1 0.31 1.15
NonlocalNew contributeHR 0.29 7 0.04 1.08
NonlocalNew calculate_HR 0.28 1 0.28 1.06
Veff contributeHR 7.54 4 1.89 28.41
Gint_interface cal_gint 18.25 15 1.22 68.73
Gint_interface cal_gint_vlocal 6.63 7 0.95 24.97
Gint_Tools cal_psir_ylm 3.55 30618 0.00 13.37
Gint_Gamma transfer_pvpR 0.30 7 0.04 1.11
OperatorLCAO contributeHk 0.00 7 0.00 0.02
HSolverLCAO hamiltSolvePsiK 1.08 7 0.15 4.06
OperatorLCAO get_hs_pointers 0.00 8 0.00 0.00
DiagoElpa elpa_solve 1.07 7 0.15 4.01
ElecStateLCAO psiToRho 7.57 7 1.08 28.52
ElecStateLCAO cal_dm_2d 0.06 7 0.01 0.21
elecstate cal_dm 0.06 8 0.01 0.22
psiMulPsiMpi pdgemm 0.05 8 0.01 0.21
DensityMatrix cal_DMR 0.01 7 0.00 0.03
Gint transfer_DMR 0.23 7 0.03 0.86
Gint_interface cal_gint_rho 7.24 7 1.03 27.27
Charge_Mixing get_drho 0.01 7 0.00 0.02
Charge mix_rho 0.22 6 0.04 0.82
Charge Broyden_mixing 0.04 6 0.01 0.15
Force_Stress_LCAO getForceStress 7.37 1 7.37 27.76
Forces cal_force_loc 0.13 1 0.13 0.51
Forces cal_force_ew 0.13 1 0.13 0.50
Forces cal_force_cc 0.00 1 0.00 0.00
Forces cal_force_scc 0.16 1 0.16 0.60
Force_LCAO_gamma ftable_gamma 6.94 1 6.94 26.15
Force_LCAO_gamma allocate_gamma 1.66 1 1.66 6.25
LCAO_gen_fixedH b_NL_mu_new 0.79 1 0.79 2.98
Force_LCAO_gamma cal_foverlap 0.01 1 0.01 0.05
Force_LCAO_gamma cal_edm_2d 0.01 1 0.01 0.04
Force_LCAO_gamma cal_ftvnl_dphi 0.00 1 0.00 0.01
Force_LCAO_gamma cal_fvnl_dbeta_new 0.76 1 0.76 2.85
Force_LCAO_gamma cal_fvl_dphi 4.38 1 4.38 16.49
Gint_interface cal_gint_force 4.38 1 4.38 16.49
Gint_Tools cal_dpsir_ylm 2.72 2187 0.00 10.25
ModuleIO write_istate_info 0.00 1 0.00 0.01
------------------------------------------------------------------------------------
NAME---------------|MEMORY(MB)--------
total 634.7
LOC::A2A_sender 202.1
LOC::A2A_receiv 101.1
LOC::DM 50.53
FFT::grid 40.58
TwoCenterTable: Kinetic 22.77
TwoCenterTable: Overlap 22.77
SF::strucFac 19.05
Force::dS_GO 18.38
Force::dTVNL 18.38
TwoCenterTable: Nonlocal 14.79
Chg::rho 9.611
Chg::rho_save 9.611
Chg::rho_core 9.611
Pot::veff_fix 9.611
Pot::veff 9.611
Pot::veff_smooth 9.611
SF::eigts123 6.329
Gint::hRGint 6.203
DensityMatrix::DMK 6.125
Gint::DMRGint 5.864
GT::index2normal 4.768
GT::index2ucell 4.768
Chg::rhog 4.763
Chg::rhog_save 4.763
Chg::rhog_core 4.763
Grid::AtomLink 2.188
HamiltLCAO::hR 1.844
HamiltLCAO::sR 1.805
PW_B_K::gcar 1.790
DensityMatrix::DMR 1.638
GT::which_atom 1.546
GT::which_bigcell 1.546
GT::which_unitcell 1.546
meshball_pos 1.449
------------- < 1.0 MB has been ignored ----------------
----------------------------------------------------------
Start Time : Wed Dec 27 21:30:14 2023
Finish Time : Wed Dec 27 21:30:40 2023
Total Time : 0 h 0 mins 26 secs
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