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qmcpack/tests/solids/diamondC_2x1x1-Gaussian_pp_.../dft_input/Carbon2x1x1-tw1.out

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Discarded 6 diffused primitive functions, 0 contracted functions
#INFO: **** input file is /home/abenali/Work/Development/QMCPACK-Benali/TEST3/diamondC_2x1x1-Gaussian_pp_Tw_cplx/Tiled/Carbon2x1x1-tw1.py ****
#! /usr/bin/env python3
import numpy
import h5py
from pyscf.pbc import gto, scf, dft, df
from pyscf.pbc import df
cell = gto.Cell()
cell.a = '''
3.37316115 3.37316115 0.00000000
0.00000000 3.37316115 3.37316115
3.37316115 0.00000000 3.37316115'''
cell.atom = '''
C 0.00000000 0.00000000 0.00000000
C 1.686580575 1.686580575 1.686580575
'''
cell.basis = 'bfd-vdz'
cell.ecp = 'bfd'
cell.unit = 'B'
cell.drop_exponent = 0.1
cell.verbose = 5
cell.charge = 0
cell.spin = 0
cell.build()
sp_twist=[0.07761248, 0.07761248, -0.07761248]
twist = numpy.asarray([0.03880624, 0.07761248, -0.07761248]) / 1.0
kmesh=[2,1,1]
kpts=[[ 0.07761248, 0.07761248, -0.07761248],[ 0.54328733, 0.54328733, -0.54328733]]
#kpts = cell.make_kpts((2,1,1), with_gamma_point=False, wrap_around=True, scaled_center=twist)
mf = scf.KRHF(cell,kpts)
mf.exxdiv = 'ewald'
mf.max_cycle = 200
e_scf=mf.kernel()
ener = open('e_scf','w')
ener.write('%s\n' % (e_scf))
print('e_scf',e_scf)
ener.close()
title="C_diamond-tiled-cplx"
from PyscfToQmcpack import savetoqmcpack
savetoqmcpack(cell,mf,title=title,kmesh=kmesh,kpts=kpts,sp_twist=sp_twist)
#INFO: ******************** input file end ********************
System: ('Linux', 'abenali', '4.15.0-65-generic', '#74-Ubuntu SMP Tue Sep 17 17:06:04 UTC 2019', 'x86_64', 'x86_64') Threads 8
Python 2.7.15+ (default, Oct 7 2019, 17:39:04)
[GCC 7.4.0]
numpy 1.14.0 scipy 1.0.0
Date: Tue Oct 15 14:02:07 2019
PySCF version 1.7.0a
PySCF path /home/abenali/Work/src/pyscf/pyscf
GIT HEAD ref: refs/heads/dev
GIT dev branch 501bd52ce3cc3461a512f3341aac8c8be8a7369a
[CONFIG] conf_file None
[INPUT] verbose = 5
[INPUT] max_memory = 4000
[INPUT] num. atoms = 2
[INPUT] num. electrons = 8
[INPUT] charge = 0
[INPUT] spin (= nelec alpha-beta = 2S) = 0
[INPUT] symmetry False subgroup None
[INPUT] Mole.unit = B
[INPUT] 1 C 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr
[INPUT] 2 C 0.892500004670 0.892500004670 0.892500004670 AA 1.686580575000 1.686580575000 1.686580575000 Bohr
[INPUT] ---------------- BASIS SET ----------------
[INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ...
[INPUT] C
[INPUT] 0 0 [8 /1 ] 13.073594 -0.000705
6.541187 0.015176
3.272791 -0.121499
1.637494 -0.033512
0.819297 0.180113
0.409924 0.380369
0.2051 0.397529
0.102619 0.169852
[INPUT] 0 0 [1 /1 ] 0.127852 1
[INPUT] 1 0 [7 /1 ] 7.480076 0.021931
3.741035 0.054425
1.871016 0.112024
0.935757 0.210979
0.468003 0.289868
0.234064 0.302667
0.117063 0.191634
[INPUT] 1 0 [1 /1 ] 0.149161 1
[INPUT] 2 0 [1 /1 ] 0.561161 1
Ewald components = 8.63915484117797e-26, -47.334679725158, 34.559012492297
nuclear repulsion = -12.7756672328609
number of shells = 10
number of NR pGTOs = 76
number of NR cGTOs = 26
basis = bfd-vdz
ecp = bfd
CPU time: 0.73
lattice vectors a1 [3.373161150, 3.373161150, 0.000000000]
a2 [0.000000000, 3.373161150, 3.373161150]
a3 [3.373161150, 0.000000000, 3.373161150]
dimension = 3
low_dim_ft_type = None
Cell volume = 76.7611
exp_to_discard = 0.1
rcut = 19.243077142883383 (nimgs = [5 5 5])
lattice sum = 911 cells
precision = 1e-08
pseudo = None
ke_cutoff = 357.28958447816603
= [34 34 34] mesh (39304 PWs)
ew_eta = 2.61119
ew_cut = 2.673899610122948 (nimgs = [1 1 1])
******** <class 'pyscf.pbc.scf.khf.KRHF'> ********
method = KRHF-KSCF-RHF-SCF-RHF
initial guess = minao
damping factor = 0
level shift factor = 0
DIIS = <class 'pyscf.scf.diis.CDIIS'>
DIIS start cycle = 1
DIIS space = 8
SCF tol = 1e-07
SCF gradient tol = None
max. SCF cycles = 200
direct_scf = False
chkfile to save SCF result = /home/abenali/Work/Development/QMCPACK-Benali/TEST3/diamondC_2x1x1-Gaussian_pp_Tw_cplx/Tiled/tmp_cgLsW
max_memory 4000 MB (current use 78 MB)
******** PBC SCF flags ********
N kpts = 2
kpts = [[ 0.07761248 0.07761248 -0.07761248]
[ 0.54328733 0.54328733 -0.54328733]]
Exchange divergence treatment (exxdiv) = ewald
Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635355
madelung (= occupied orbital energy shift) = 0.46932435127466343
Total energy shift due to Ewald probe charge = -1/2 * Nelec*madelung = -1.8772974051
DF object = <pyscf.pbc.df.fft.FFTDF object at 0x146024ce5690>
******** <class 'pyscf.pbc.df.fft.FFTDF'> ********
mesh = [34 34 34] (39304 PWs)
len(kpts) = 2
Set gradient conv threshold to 0.000316228
Big error detected in the electron number of initial guess density matrix (Ne/cell = 9.45127)!
This can cause huge error in Fock matrix and lead to instability in SCF for low-dimensional systems.
DM is normalized wrt the number of electrons 8.0
cond(S) = [ 64201.47547431 153064.29567311]
Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635355
CPU time for vj and vk 225.04 sec, wall time 67.85 sec
Ewald components = 8.63915484117797e-26, -47.334679725158, 34.559012492297
E1 = (3.1834682439698336+1.224980744839171e-16j) E_coul = (-4.872085050581624+2.661541599343253e-16j)
init E= -14.4642840394727
CPU time for initialize scf 399.06 sec, wall time 97.30 sec
HOMO = 0.612845233108 LUMO = 0.886306944262
k-point mo_energy
0 ( 0.083 0.000 0.000) [-1.80633144 0.48659781 0.61284448 0.61284523] [0.88630694 0.9194754 0.9194762 1.11699898 1.61294197 1.78016461
1.78016464 2.1899659 2.24934047 2.24934229 2.62322422 2.62322742
2.68064804 3.20439309 3.59162351 3.5916248 3.65256632 3.65256727
3.84053311 4.69743891 4.69743936 5.08218483]
1 ( 0.583 0.000 0.000) [-0.99613925 -0.37160861 0.49538839 0.49538906] [ 0.95611789 1.03211923 1.03212 1.33885352 1.62338933 1.75573551
1.79600667 1.79600767 2.18176132 2.18176184 2.83477348 2.8925732
2.89257526 3.23361625 3.23361868 3.30696662 3.74812994 3.74813164
3.79913467 3.83980794 3.83980815 10.59135727]
Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635355
CPU time for vj and vk 51.34 sec, wall time 15.27 sec
Ewald components = 8.63915484117797e-26, -47.334679725158, 34.559012492297
E1 = (4.376498546328508+4.770760609479341e-16j) E_coul = (-2.24115629783697+2.9736955085846173e-16j)
cycle= 1 E= -10.6403249843694 delta_E= 3.82 |g|= 0.28 |ddm|= 6.8
CPU time for cycle= 1 52.20 sec, wall time 15.58 sec
HOMO = 0.288004373067 LUMO = 1.04363571272
k-point mo_energy
0 ( 0.083 0.000 0.000) [-0.64859971 0.26590899 0.26590977 0.28800437] [1.04363571 1.04363638 1.0478251 1.34287857 1.63543782 1.80000032
1.80000032 2.24914633 2.30321205 2.30321396 2.68995427 2.68995769
2.75257862 3.18318708 3.62426148 3.6242632 3.6895993 3.68959983
3.86092786 4.74322462 4.74322502 5.12065648]
1 ( 0.583 0.000 0.000) [-0.45722152 -0.16988741 0.17064862 0.17064932] [ 1.13916917 1.15588621 1.15588682 1.40273899 1.69381114 1.8069946
1.8088364 1.80883738 2.21647424 2.2164749 2.87202216 2.94158959
2.94159149 3.29732045 3.29732309 3.33820664 3.78942587 3.78942756
3.82883871 3.86343485 3.86343519 10.77126724]
Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635355
CPU time for vj and vk 44.35 sec, wall time 13.52 sec
Ewald components = 8.63915484117797e-26, -47.334679725158, 34.559012492297
E1 = (4.395060300605158+4.299403714991268e-16j) E_coul = (-2.2704985650028617+1.7535614887237427e-16j)
cycle= 2 E= -10.6511054972587 delta_E= -0.0108 |g|= 0.0628 |ddm|= 2.52
CPU time for cycle= 2 44.60 sec, wall time 13.59 sec
HOMO = 0.27715769659 LUMO = 1.0441142167
k-point mo_energy
0 ( 0.083 0.000 0.000) [-0.65039613 0.25951581 0.2595166 0.2771577 ] [1.04411422 1.0441149 1.04570627 1.34229083 1.63580527 1.79921873
1.79921873 2.24816842 2.30132336 2.30132527 2.68483313 2.68483655
2.74625596 3.18230726 3.62167212 3.62167383 3.68865533 3.68865587
3.85906892 4.74102153 4.74102193 5.11814748]
1 ( 0.583 0.000 0.000) [-0.46008101 -0.17618428 0.16571735 0.16571806] [ 1.13740632 1.1570429 1.15704352 1.40454748 1.69034068 1.80151422
1.80622604 1.80622702 2.21223082 2.21223147 2.86886326 2.9393799
2.93938181 3.29434274 3.29434537 3.33746015 3.78741004 3.78741173
3.82820457 3.86221307 3.8622134 10.75486891]
Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635355
CPU time for vj and vk 48.14 sec, wall time 14.52 sec
Ewald components = 8.63915484117797e-26, -47.334679725158, 34.559012492297
E1 = (4.393624578488645+3.95516952522712e-16j) E_coul = (-2.27005848444233+1.491862189340054e-16j)
cycle= 3 E= -10.6521011388146 delta_E= -0.000996 |g|= 0.0116 |ddm|= 0.637
CPU time for cycle= 3 48.80 sec, wall time 14.71 sec
HOMO = 0.279783749243 LUMO = 1.04583889077
k-point mo_energy
0 ( 0.083 0.000 0.000) [-0.64902111 0.26177406 0.26177485 0.27978375] [1.04583889 1.04583956 1.04716448 1.3442244 1.63542881 1.80011455
1.80011455 2.2491863 2.30239681 2.30239873 2.68703753 2.68704095
2.74878109 3.18192644 3.62275253 3.62275425 3.68963396 3.6896345
3.85984874 4.74225943 4.74225983 5.11970121]
1 ( 0.583 0.000 0.000) [-0.45742001 -0.17547851 0.16774798 0.16774869] [ 1.13830983 1.15833161 1.15833222 1.40464081 1.69161273 1.80365836
1.80812919 1.80813017 2.21305651 2.21305717 2.87067205 2.94093478
2.94093668 3.29590779 3.29591042 3.3378354 3.78857263 3.78857432
3.82901176 3.86277905 3.86277939 10.76081918]
Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635355
CPU time for vj and vk 58.80 sec, wall time 17.34 sec
Ewald components = 8.63915484117797e-26, -47.334679725158, 34.559012492297
E1 = (4.392253151228396+3.6835768810195013e-16j) E_coul = (-2.2687589403185937+1.4129864812917337e-16j)
cycle= 4 E= -10.6521730219511 delta_E= -7.19e-05 |g|= 0.00497 |ddm|= 0.123
CPU time for cycle= 4 59.28 sec, wall time 17.48 sec
HOMO = 0.279467296089 LUMO = 1.04573460894
k-point mo_energy
0 ( 0.083 0.000 0.000) [-0.64917473 0.26153708 0.26153787 0.2794673 ] [1.04573461 1.04573528 1.04701386 1.34401121 1.63538525 1.80007504
1.80007505 2.24915944 2.30226452 2.30226644 2.68683959 2.68684301
2.7485762 3.18191175 3.6226809 3.62268261 3.6895545 3.68955504
3.85972168 4.74213847 4.74213887 5.11963701]
1 ( 0.583 0.000 0.000) [-0.45697581 -0.17631955 0.16737507 0.16737578] [ 1.13801658 1.15843939 1.15844001 1.4046297 1.69137555 1.80347261
1.80830673 1.80830772 2.21260512 2.21260578 2.87077336 2.94089289
2.94089479 3.29564204 3.29564468 3.33764711 3.78845407 3.78845576
3.82903703 3.86271183 3.86271216 10.76009033]
Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635355
CPU time for vj and vk 52.63 sec, wall time 16.09 sec
Ewald components = 8.63915484117797e-26, -47.334679725158, 34.559012492297
E1 = (4.391715174008185+4.076058067459254e-16j) E_coul = (-2.2682378618574366+9.776793090388036e-17j)
cycle= 5 E= -10.6521899207102 delta_E= -1.69e-05 |g|= 0.0012 |ddm|= 0.0773
CPU time for cycle= 5 53.09 sec, wall time 16.21 sec
HOMO = 0.279599976407 LUMO = 1.04571818332
k-point mo_energy
0 ( 0.083 0.000 0.000) [-0.64913757 0.26164674 0.26164753 0.27959998] [1.04571818 1.04571886 1.04704069 1.34404321 1.63536829 1.80007984
1.80007984 2.24917301 2.30230028 2.3023022 2.68690425 2.68690767
2.74865641 3.18190979 3.6227297 3.62273142 3.68956549 3.68956603
3.85973461 4.74216829 4.74216869 5.11968854]
1 ( 0.583 0.000 0.000) [-0.45684468 -0.17632835 0.1674295 0.16743021] [ 1.13803286 1.15845317 1.15845379 1.4045967 1.69137751 1.80358025
1.80838788 1.80838887 2.21262926 2.21262991 2.87087181 2.94092453
2.94092644 3.29566363 3.29566626 3.33761275 3.78847323 3.78847492
3.82905476 3.86272507 3.86272541 10.76025464]
Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635355
CPU time for vj and vk 83.69 sec, wall time 24.00 sec
Ewald components = 8.63915484117797e-26, -47.334679725158, 34.559012492297
E1 = (4.391606718809781+3.708513530986668e-16j) E_coul = (-2.2681302339389204+1.332484469984685e-16j)
cycle= 6 E= -10.6521907479901 delta_E= -8.27e-07 |g|= 0.00023 |ddm|= 0.00751
CPU time for cycle= 6 84.10 sec, wall time 24.12 sec
HOMO = 0.279568015623 LUMO = 1.0457217378
k-point mo_energy
0 ( 0.083 0.000 0.000) [-0.64914042 0.2616379 0.26163869 0.27956802] [1.04572174 1.04572241 1.04704928 1.34405089 1.63536679 1.80007702
1.80007702 2.2491811 2.30230568 2.3023076 2.68690141 2.68690483
2.74865041 3.18190758 3.62272855 3.62273026 3.68956696 3.68956749
3.85973384 4.74216745 4.74216785 5.11968817]
1 ( 0.583 0.000 0.000) [-0.45684899 -0.17634394 0.16741722 0.16741793] [ 1.13803713 1.15846601 1.15846662 1.40459601 1.69137234 1.80357771
1.80838731 1.8083883 2.2126223 2.21262295 2.87087609 2.94092337
2.94092528 3.29566406 3.29566669 3.33761198 3.78847237 3.78847406
3.82905729 3.86272657 3.8627269 10.76024041]
Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635355
CPU time for vj and vk 60.23 sec, wall time 17.51 sec
Ewald components = 8.63915484117797e-26, -47.334679725158, 34.559012492297
E1 = (4.391596454674651+3.771397256990827e-16j) E_coul = (-2.2681199953830924+1.5146304349622497e-16j)
cycle= 7 E= -10.6521907735694 delta_E= -2.56e-08 |g|= 4.9e-05 |ddm|= 0.00195
CPU time for cycle= 7 61.34 sec, wall time 17.84 sec
HOMO = 0.279573378948 LUMO = 1.04571877364
k-point mo_energy
0 ( 0.083 0.000 0.000) [-0.64914052 0.26163951 0.2616403 0.27957338] [1.04571877 1.04571945 1.04704552 1.34404798 1.63536702 1.80007646
1.80007646 2.2491795 2.30230486 2.30230678 2.6869006 2.68690402
2.74864942 3.18190818 3.62272813 3.62272984 3.68956631 3.68956684
3.85973356 4.74216693 4.74216732 5.11968718]
1 ( 0.583 0.000 0.000) [-0.45684959 -0.17634175 0.16741721 0.16741792] [ 1.1380366 1.15846474 1.15846536 1.40459581 1.6913715 1.80357666
1.80838765 1.80838863 2.21262166 2.21262232 2.87087492 2.94092212
2.94092402 3.29566241 3.29566504 3.33761132 3.78847188 3.78847357
3.82905608 3.86272642 3.86272675 10.76023831]
Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635355
CPU time for vj and vk 47.58 sec, wall time 13.94 sec
Ewald components = 8.63915484117797e-26, -47.334679725158, 34.559012492297
E1 = (4.391597773121693+4.4278816724308e-16j) E_coul = (-2.268121314838486+2.1643385868241882e-16j)
Extra cycle E= -10.6521907745777 delta_E= -1.01e-09 |g|= 2.75e-05 |ddm|= 0.000352
CPU time for scf_cycle 851.01 sec, wall time 231.03 sec
CPU time for SCF 851.26 sec, wall time 231.07 sec
converged SCF energy = -10.6521907745777
('e_scf', -10.65219077457774)
Using Python 2.x
Wavefunction successfully saved to QMCPACK HDF5 Format
Use: "convert4qmc -pyscf C_diamond-tiled-cplx.h5" to generate QMCPACK input files
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