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qmcpack/tests/solids/diamondC_2x1x1-Gaussian_pp_.../dft-inputs/diamondC_2x1x1.out

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Discarded 6 diffused primitive functions, 0 contracted functions
#INFO: **** input file is /home/abenali/Work/Development/QMCPACK-Benali/qmcpack/tests/solids/diamondC_2x1x1-Gaussian_pp_kpts/dft-inputs/diamondC_2x1x1.py ****
#! /usr/bin/env python3
'''
Gamma point post-HF calculation needs only real integrals.
Methods implemented in finite-size system can be directly used here without
any modification.
'''
import numpy as np
from pyscf import lib
from pyscf.pbc import gto, scf, dft
from pyscf import gto as Mgto
from pyscf.pbc import df
from pyscf.pbc import ao2mo
from pyscf.pbc import tools
from pyscf.pbc.tools.pbc import super_cell
from functools import reduce
import scipy.linalg as la
import os
restart = False
### generated system text ###
from numpy import array
from pyscf.pbc import gto as gto_loc
cell = gto_loc.Cell()
cell.a = '''
3.37316115 3.37316115 0.000000
0.000000 3.37316115 3.37316115
3.37316115 0.000000 3.37316115
'''
cell.dimension = 3
cell.basis = 'bfd-vdz'
cell.ecp = 'bfd'
cell.unit = 'B'
cell.atom = '''
C 0.000000 0.00000000 0.00000000
C 1.68658058 1.68658058 1.68658058
'''
cell.drop_exponent = 0.1
cell.verbose = 5
cell.charge = 0
cell.spin = 0
cell.build()
### end generated system text ###
sp_twist=[0.0, 0.0, 0.0]
kpts = [[ 0.0, 0.0, 0.0],
[0.46567485, 0.46567485, -0.46567485]]
supcell=cell
mydf = df.FFTDF(supcell,kpts)
#mydf = df.GDF(supcell,kpts)
mydf.auxbasis = 'weigend'
mf = scf.KRHF(supcell,kpts).density_fit()
#mf.tol = 1e-10
mf.exxdiv = 'ewald'
mf.with_df = mydf
e_scf=mf.kernel() # new
ener = open('e_scf','w')
ener.write('%s\n' % (e_scf))
print('e_scf',e_scf)
ener.close()
title="S2-twist1"
### generated conversion text ###
from PyscfToQmcpack import savetoqmcpack
savetoqmcpack(cell,mf,title=title,kpts=kpts,sp_twist=sp_twist)
#INFO: ******************** input file end ********************
System: ('Linux', 'abenali', '4.15.0-48-generic', '#51-Ubuntu SMP Wed Apr 3 08:28:49 UTC 2019', 'x86_64', 'x86_64') Threads 8
Python 2.7.15rc1 (default, Nov 12 2018, 14:31:15)
[GCC 7.3.0]
numpy 1.14.0 scipy 1.0.0
Date: Thu May 2 19:54:26 2019
PySCF version 1.6.1
PySCF path /home/abenali/Work/src/pyscf/pyscf
GIT ORIG_HEAD 2cd183cacbe44dc607e325b3aab196fd09b24068
GIT HEAD ref: refs/heads/dev
GIT dev branch 09e76a37bba1258f387edc9bb3c45eb68014f488
[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 0.892500007316 0.892500007316 0.892500007316 AA 1.686580580000 1.686580580000 1.686580580000 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 = 8.63915484117804e-26, -47.334679725158, 34.5590124922974
nuclear repulsion = -12.7756672328606
number of shells = 10
number of NR pGTOs = 76
number of NR cGTOs = 26
basis = bfd-vdz
ecp = bfd
CPU time: 0.63
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 = 50
direct_scf = False
chkfile to save SCF result = /home/abenali/Work/Development/QMCPACK-Benali/qmcpack/tests/solids/diamondC_2x1x1-Gaussian_pp_kpts/dft-inputs/tmpb_OOro
max_memory 4000 MB (current use 70 MB)
******** PBC SCF flags ********
N kpts = 2
kpts = [[0.0, 0.0, 0.0], [0.46567485, 0.46567485, -0.46567485]]
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 0x150ddd3bd850>
******** <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 = 9.43899)!
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) = [ 62153.80201914 147620.96734621]
Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635355
CPU time for vj and vk 97.25 sec, wall time 12.32 sec
Ewald components = 8.63915484117804e-26, -47.334679725158, 34.5590124922974
E1 = (3.18170755739635+2.1576262232634542e-23j) E_coul = (-4.900167387930421+2.84272788410855e-16j)
init E= -14.4941270633947
CPU time for initialize scf 258.27 sec, wall time 32.56 sec
HOMO = 0.628202619995 LUMO = 0.835074142934
k-point mo_energy
0 ( 0.000 0.000 0.000) [-1.85138834 0.58272522 0.62820185 0.62820262] [0.83507414 0.90060045 0.90060123 1.10171937 1.62880265 1.79836166
1.79836166 2.16048829 2.1774517 2.17745355 2.6350525 2.64039333
2.64039671 3.45671302 3.61774976 3.61775149 3.61905394 3.64841211
3.64841211 4.71198969 4.71342572 4.71342606]
1 ( 0.500 0.000 0.000) [-0.83916539 -0.52059736 0.48905979 0.48906046] [ 0.95570797 1.03362625 1.03362701 1.35023877 1.62403537 1.73882809
1.83776903 1.8377704 2.11253436 2.11253448 2.92117186 3.05311918
3.05312264 3.09406584 3.09406701 3.17772574 3.75197116 3.75197278
3.79420837 3.79420842 4.05501077 10.73276108]
Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635355
CPU time for vj and vk 31.59 sec, wall time 3.97 sec
Ewald components = 8.63915484117804e-26, -47.334679725158, 34.5590124922974
E1 = (4.3780068677298125+3.3856243977854e-23j) E_coul = (-2.1936058948949797+2.4102463981049596e-16j)
cycle= 1 E= -10.5912662600258 delta_E= 3.9 |g|= 0.311 |ddm|= 5.55
CPU time for cycle= 1 31.89 sec, wall time 4.01 sec
HOMO = 0.358932919106 LUMO = 1.01201733049
k-point mo_energy
0 ( 0.000 0.000 0.000) [-0.6525113 0.28350752 0.2835083 0.35893292] [1.01201733 1.03356138 1.03356202 1.3415973 1.64280138 1.82193288
1.82193291 2.22270927 2.23052078 2.23052276 2.71500915 2.71501278
2.72158883 3.4242434 3.63278754 3.63802098 3.63802266 3.70248602
3.70248603 4.75859689 4.76356494 4.76356524]
1 ( 0.500 0.000 0.000) [-0.37108986 -0.25772282 0.1682298 0.16823049] [ 1.13957774 1.16469197 1.16469253 1.39861377 1.70292806 1.80501556
1.87500073 1.87500223 2.13044142 2.13044153 2.98491625 3.12705611
3.12705732 3.14275512 3.14275858 3.18933236 3.79604805 3.79604974
3.81630402 3.81630412 4.08552217 10.93145327]
Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635355
CPU time for vj and vk 30.44 sec, wall time 3.83 sec
Ewald components = 8.63915484117804e-26, -47.334679725158, 34.5590124922974
E1 = (4.402807387504288+3.165258312722445e-23j) E_coul = (-2.22994607224298+2.0164988014936732e-16j)
cycle= 2 E= -10.6028059175993 delta_E= -0.0115 |g|= 0.0605 |ddm|= 2.27
CPU time for cycle= 2 30.79 sec, wall time 3.88 sec
HOMO = 0.342608461024 LUMO = 1.01297114447
k-point mo_energy
0 ( 0.000 0.000 0.000) [-0.65455063 0.27677471 0.2767755 0.34260846] [1.01297114 1.03258915 1.0325898 1.33996713 1.64403585 1.82048994
1.82048997 2.22139155 2.22869217 2.22869415 2.70871498 2.7087186
2.71308126 3.42427008 3.63095978 3.63625746 3.63625915 3.7000946
3.70009461 4.75636311 4.76084508 4.76084538]
1 ( 0.500 0.000 0.000) [-0.37565131 -0.26438345 0.16363696 0.16363766] [ 1.13770374 1.16397755 1.16397814 1.40160639 1.69769462 1.7983717
1.87050748 1.87050897 2.12704826 2.12704837 2.9792968 3.12562903
3.12563025 3.13731605 3.13731953 3.19036661 3.79352718 3.79352886
3.81484038 3.81484048 4.08449785 10.91158056]
Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635355
CPU time for vj and vk 30.57 sec, wall time 3.85 sec
Ewald components = 8.63915484117804e-26, -47.334679725158, 34.5590124922974
E1 = (4.404913901708679+2.9255051820527783e-23j) E_coul = (-2.2326127688304855+1.986693148013639e-16j)
cycle= 3 E= -10.6033660999824 delta_E= -0.00056 |g|= 0.0037 |ddm|= 0.292
CPU time for cycle= 3 30.69 sec, wall time 3.87 sec
HOMO = 0.344879148699 LUMO = 1.01381020824
k-point mo_energy
0 ( 0.000 0.000 0.000) [-0.65358947 0.27830855 0.27830934 0.34487915] [1.01381021 1.03379729 1.03379794 1.3412599 1.64376096 1.82105648
1.82105652 2.22204707 2.22941072 2.2294127 2.71027662 2.71028024
2.71497628 3.42381615 3.63152295 3.63665248 3.63665416 3.70107914
3.70107915 4.75725189 4.76174029 4.76174059]
1 ( 0.500 0.000 0.000) [-0.37457511 -0.26292734 0.16513639 0.16513708] [ 1.13848189 1.16469389 1.16469447 1.40138349 1.69890299 1.80016192
1.87168886 1.87169036 2.12786009 2.12786021 2.98081423 3.12619754
3.12619875 3.13896393 3.13896741 3.19017413 3.79435327 3.79435495
3.81520637 3.81520647 4.08488154 10.91592493]
Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635355
CPU time for vj and vk 30.47 sec, wall time 3.83 sec
Ewald components = 8.63915484117804e-26, -47.334679725158, 34.5590124922974
E1 = (4.404470217339982+3.0024071296260676e-23j) E_coul = (-2.232170698978556+2.0794290660361878e-16j)
cycle= 4 E= -10.6033677144992 delta_E= -1.61e-06 |g|= 0.000512 |ddm|= 0.0461
CPU time for cycle= 4 30.62 sec, wall time 3.85 sec
HOMO = 0.344774411354 LUMO = 1.01377234414
k-point mo_energy
0 ( 0.000 0.000 0.000) [-0.65364283 0.27822888 0.27822967 0.34477441] [1.01377234 1.03375956 1.03376021 1.3411687 1.64378026 1.82103547
1.82103551 2.22203746 2.22938889 2.22939087 2.71020747 2.71021109
2.71489381 3.42382744 3.63150261 3.63663449 3.63663617 3.70104443
3.70104444 4.75722143 4.76170538 4.76170568]
1 ( 0.500 0.000 0.000) [-0.37462729 -0.26300253 0.1650664 0.16506709] [ 1.13842206 1.16467298 1.16467356 1.40140316 1.69885084 1.80007286
1.8716352 1.8716367 2.12782978 2.12782989 2.98076967 3.12617285
3.12617406 3.13889882 3.1389023 3.19018845 3.79432313 3.79432481
3.81518856 3.81518866 4.08486243 10.91570379]
Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635355
CPU time for vj and vk 31.02 sec, wall time 3.92 sec
Ewald components = 8.63915484117804e-26, -47.334679725158, 34.5590124922974
E1 = (4.4044727697580965+2.8925472045213687e-23j) E_coul = (-2.232173304399035+1.7871559048184085e-16j)
cycle= 5 E= -10.6033677675015 delta_E= -5.3e-08 |g|= 8.92e-05 |ddm|= 0.00506
CPU time for cycle= 5 31.17 sec, wall time 3.94 sec
HOMO = 0.34478493612 LUMO = 1.0137729838
k-point mo_energy
0 ( 0.000 0.000 0.000) [-0.6536421 0.2782311 0.27823189 0.34478494] [1.01377298 1.03376092 1.03376157 1.34116428 1.64378051 1.82103609
1.82103613 2.22203578 2.22938942 2.2293914 2.71021008 2.7102137
2.71489763 3.42382751 3.63150343 3.63663528 3.63663696 3.70104546
3.70104547 4.75722245 4.76170637 4.76170667]
1 ( 0.500 0.000 0.000) [-0.3746247 -0.26299297 0.16506866 0.16506935] [ 1.13841688 1.16467233 1.16467291 1.40140047 1.69885119 1.8000741
1.87163733 1.87163883 2.12783413 2.12783425 2.98077592 3.12617186
3.12617307 3.13890001 3.13890349 3.19018711 3.79432411 3.79432579
3.81518823 3.81518833 4.08486101 10.91571008]
Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635355
CPU time for vj and vk 30.63 sec, wall time 3.85 sec
Ewald components = 8.63915484117804e-26, -47.334679725158, 34.5590124922974
E1 = (4.4044684304138695+3.094172478831169e-23j) E_coul = (-2.2321689665136586+1.9619276794391691e-16j)
Extra cycle E= -10.6033677689604 delta_E= -1.46e-09 |g|= 2.59e-05 |ddm|= 0.000576
CPU time for scf_cycle 444.34 sec, wall time 55.99 sec
CPU time for SCF 444.50 sec, wall time 56.01 sec
converged SCF energy = -10.6033677689604
('e_scf', -10.60336776896038)
Using Python 2.x
super_twist [[ 0. 0. 0. ]
[ 0.46567485 0.46567485 -0.46567485]]
super_weight [1 1]
kmap {0: [0], 1: [1]}
R_rel_a= [0 1]
R_rel_b= [0]
R_rel_c= [0]
kmesh= (2, 1, 1)
R_vec_rel= [[0 0 0]
[1 0 0]]
R_vec_abs= [[0. 0. 0. ]
[3.37316115 3.37316115 0. ]]
====================> PHASE= [[ 0.70710678+0.00000000e+00j 0.70710678+0.00000000e+00j]
[ 0.70710678+0.00000000e+00j -0.70710678+2.01423881e-08j]]
Scell= [[6.7463223 6.7463223 0. ]
[0. 3.37316115 3.37316115]
[3.37316115 0. 3.37316115]]
Wavefunction successfully saved to QMCPACK HDF5 Format
Use: "convert4qmc -pyscf S2-twist1.h5" to generate QMCPACK input files
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