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qmcpack/tests/solids/diamondC_1x1x1-Gaussian_pp/dft-inputs/diamondC_1x1x1_pp.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_1x1x1-Gaussian_pp/dft-inputs/diamondC_1x1x1_pp.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
from pyscf.pbc import gto, scf, dft
from pyscf import gto as Mgto
#from mpi4pyscf.pbc import df
from pyscf.pbc import df
from pyscf.pbc import ao2mo
from pyscf.pbc import tools
from pyscf.pbc.tools.pbc import super_cell
nmp = [1, 1, 1]
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-vtz'
cell.ecp = 'bfd'
cell.unit='B'
cell.drop_exponent=0.1
cell.verbose = 5
cell.build()
supcell = super_cell(cell, nmp)
mydf = df.FFTDF(supcell)
mydf.auxbasis = 'weigend'
kpts=[]
mf = dft.RKS(supcell)
mf.xc = 'lda'
mf.exxdiv = 'ewald'
mf.with_df = mydf
e_scf=mf.kernel()
ener = open('e_scf','w')
ener.write('%s\n' % (e_scf))
print 'e_scf',e_scf
title="C_Diamond"
from PyscfToQmcpack import savetoqmcpack
savetoqmcpack(supcell,mf,title=title,kpts=kpts)
#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 17:08:57 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 0.892500004670 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 ] 0.921552 1
[INPUT] 0 0 [1 /1 ] 0.1328 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 ] 0.126772 1
[INPUT] 1 0 [1 /1 ] 0.376742 1
[INPUT] 2 0 [1 /1 ] 0.329486 1
[INPUT] 2 0 [1 /1 ] 1.141611 1
[INPUT] 3 0 [1 /1 ] 0.773485 1
Ewald components = 8.63915484117797e-26, -47.334679725158, 34.559012492297
nuclear repulsion = -12.7756672328609
number of shells = 18
number of NR pGTOs = 108
number of NR cGTOs = 58
basis = bfd-vtz
ecp = bfd
CPU time: 1.00
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 = 19.979446804953323 (nimgs = [6 6 6])
lattice sum = 1031 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.dft.rks.RKS'> ********
method = RKS-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_1x1x1-Gaussian_pp/dft-inputs/tmpOeVLFY
max_memory 4000 MB (current use 71 MB)
******** PBC SCF flags ********
kpt = [0. 0. 0.]
Exchange divergence treatment (exxdiv) = ewald
Ewald components = 2.3382937731203e-69, -1.47620749513098, 1.13640294140598
madelung (= occupied orbital energy shift) = 0.6796091074500152
Total energy shift due to Ewald probe charge = -1/2 * Nelec*madelung = -2.7184364298
DF object = <pyscf.pbc.df.fft.FFTDF object at 0x145fede077d0>
******** <class 'pyscf.pbc.df.fft.FFTDF'> ********
mesh = [34 34 34] (39304 PWs)
len(kpts) = 1
XC functionals = lda
Uniform grid, mesh = [34 34 34]
Set gradient conv threshold to 0.000316228
Big error detected in the electron number of initial guess density matrix (Ne/cell = 10.9584)!
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
cond(S) = 14423795.732824512
CPU time for setting up grids 1.99 sec, wall time 0.25 sec
nelec by numeric integration = 7.999999999988884
CPU time for vxc 6.10 sec, wall time 0.77 sec
Building PBC AO integrals incore
CPU time for vj and vk 437.84 sec, wall time 55.16 sec
Ewald components = 8.63915484117797e-26, -47.334679725158, 34.559012492297
E1 = 2.5615542037307737 Ecoul = 0.44294381513644204 Exc = -2.9207777298587034
init E= -12.6919469438524
CPU time for initialize scf 729.82 sec, wall time 91.84 sec
HOMO = 0.460631152635541 LUMO = 0.690105470053074
mo_energy =
[-0.28332576 0.46063014 0.46063115 0.46063115 0.69010547 0.69010651
0.69010651 0.93341634 1.26219038 1.49484748 1.49484748 1.5577749
1.55777506 1.55777506 1.91591181 2.23212632 2.23212895 2.23212895
2.96547873 2.96547968 2.96547968 3.15268874 3.15268874 3.35404621
3.35404621 3.35404621 3.50649519 3.50650306 3.50650306 4.16781613
4.16781641 4.16781641 4.49300656 4.49839862 4.49840021 4.49840021
4.67956972 4.67956972 4.72572148 4.72572284 4.72572284 4.92956617
4.92956617 5.00752312 5.00752312 5.00752312 5.16368478 6.04371445
6.04372586 6.04372586 6.09173011 6.09173209 6.09173209 6.29279499
8.04032773 8.04034758 8.04034759 8.79574995]
nelec by numeric integration = 7.999999999995204
CPU time for vxc 5.83 sec, wall time 0.73 sec
CPU time for vj and vk 0.01 sec, wall time 0.00 sec
Ewald components = 8.63915484117797e-26, -47.334679725158, 34.559012492297
E1 = 4.6233446613990345 Ecoul = 1.7142235462122573 Exc = -3.331445134325365
cycle= 1 E= -9.76954415957502 delta_E= 2.92 |g|= 0.486 |ddm|= 13.5
CPU time for cycle= 1 6.02 sec, wall time 0.76 sec
HOMO = 0.653583487999414 LUMO = 0.824266397270832
mo_energy =
[-0.1851524 0.65358258 0.65358349 0.65358349 0.8242664 0.82426709
0.82426709 1.11563695 1.30417033 1.53149354 1.5314936 1.5314936
1.54270631 1.54270631 1.86434013 2.35907127 2.35907376 2.35907376
3.0867793 3.08677979 3.08677979 3.23527953 3.23527953 3.44535038
3.44535038 3.44535042 3.65253545 3.65254382 3.65254382 4.25200235
4.25200292 4.25200292 4.59094601 4.5909474 4.5909474 4.69195771
4.79145934 4.79146079 4.79146079 4.80419957 4.80419957 5.04740024
5.04740024 5.08876767 5.08876769 5.08876769 5.24127595 6.2020506
6.20206151 6.20206151 6.20716901 6.20717123 6.20717123 6.50815597
8.20328978 8.2033106 8.20331061 9.1056312 ]
nelec by numeric integration = 7.999999999996765
CPU time for vxc 5.83 sec, wall time 0.73 sec
CPU time for vj and vk 0.01 sec, wall time 0.00 sec
Ewald components = 8.63915484117797e-26, -47.334679725158, 34.559012492297
E1 = 4.810152264159603 Ecoul = 1.3731779487540559 Exc = -3.2223422291331527
cycle= 2 E= -9.81467924908044 delta_E= -0.0451 |g|= 0.118 |ddm|= 14.6
CPU time for cycle= 2 6.11 sec, wall time 0.77 sec
HOMO = 0.618737979156325 LUMO = 0.800051176592861
mo_energy =
[-0.20215291 0.61873706 0.61873798 0.61873798 0.80005118 0.80005195
0.80005195 1.08285883 1.29027249 1.53263661 1.53263669 1.53263669
1.53399144 1.53399144 1.86508476 2.33092625 2.33092878 2.33092878
3.06523607 3.06523662 3.06523662 3.22075736 3.22075736 3.43012655
3.43012655 3.43012658 3.61963329 3.61964158 3.61964158 4.23434013
4.23434066 4.23434066 4.57336659 4.57336804 4.57336804 4.65700357
4.77719132 4.77719274 4.77719274 4.77840421 4.77840421 5.02317665
5.02317665 5.07435317 5.07435319 5.07435319 5.22448626 6.16952054
6.16953152 6.16953152 6.1824432 6.18244537 6.18244537 6.46042336
8.17024591 8.17026654 8.17026655 9.04179465]
nelec by numeric integration = 7.99999999999649
CPU time for vxc 5.82 sec, wall time 0.73 sec
CPU time for vj and vk 0.01 sec, wall time 0.00 sec
Ewald components = 8.63915484117797e-26, -47.334679725158, 34.559012492297
E1 = 4.763763602038421 Ecoul = 1.4369843197870997 Exc = -3.242413480779164
cycle= 3 E= -9.81733279181459 delta_E= -0.00265 |g|= 0.00344 |ddm|= 2.17
CPU time for cycle= 3 6.03 sec, wall time 0.76 sec
HOMO = 0.619448052622182 LUMO = 0.800505639812885
mo_energy =
[-0.20194498 0.61944713 0.61944805 0.61944805 0.80050564 0.8005064
0.8005064 1.0835378 1.29025426 1.53226925 1.53226932 1.53226932
1.53399975 1.53399975 1.86457898 2.33140595 2.33140848 2.33140848
3.06552125 3.0655218 3.0655218 3.2209464 3.2209464 3.43032519
3.43032519 3.43032522 3.62027564 3.62028394 3.62028394 4.23450478
4.23450531 4.23450531 4.57361736 4.57361881 4.57361881 4.65766402
4.77727034 4.77727177 4.77727177 4.77884778 4.77884778 5.02360664
5.02360664 5.07455189 5.07455192 5.07455192 5.2246499 6.17012879
6.17013977 6.17013977 6.18282658 6.18282875 6.18282875 6.46146046
8.17093439 8.17095502 8.17095504 9.04332013]
nelec by numeric integration = 7.999999999996495
CPU time for vxc 5.86 sec, wall time 0.74 sec
CPU time for vj and vk 0.01 sec, wall time 0.00 sec
Ewald components = 8.63915484117797e-26, -47.334679725158, 34.559012492297
E1 = 4.765010928012641 Ecoul = 1.4351635832738545 Exc = -3.2418423859143277
cycle= 4 E= -9.81733510748878 delta_E= -2.32e-06 |g|= 0.000327 |ddm|= 0.0572
CPU time for cycle= 4 6.09 sec, wall time 0.76 sec
HOMO = 0.619451467734257 LUMO = 0.800507489730435
mo_energy =
[-0.20194446 0.61945055 0.61945147 0.61945147 0.80050749 0.80050825
0.80050825 1.08354064 1.29025246 1.53226585 1.53226592 1.53226592
1.53399936 1.53399936 1.86457377 2.33140715 2.33140968 2.33140968
3.06552223 3.06552278 3.06552278 3.22094718 3.22094718 3.43032612
3.43032612 3.43032614 3.62027779 3.62028609 3.62028609 4.23450455
4.23450508 4.23450508 4.57361838 4.57361983 4.57361983 4.65766751
4.77727002 4.77727145 4.77727145 4.77884928 4.77884928 5.0236082
5.0236082 5.07455272 5.07455274 5.07455274 5.22464982 6.17013102
6.170142 6.170142 6.1828275 6.18282967 6.18282967 6.4614639
8.17093716 8.1709578 8.17095781 9.04332638]
nelec by numeric integration = 7.999999999996502
CPU time for vxc 5.87 sec, wall time 0.74 sec
CPU time for vj and vk 0.01 sec, wall time 0.00 sec
Ewald components = 8.63915484117797e-26, -47.334679725158, 34.559012492297
E1 = 4.765017859066178 Ecoul = 1.435153394483536 Exc = -3.2418391416304875
cycle= 5 E= -9.81733512094172 delta_E= -1.35e-08 |g|= 0.000232 |ddm|= 0.000984
CPU time for cycle= 5 6.08 sec, wall time 0.76 sec
HOMO = 0.619459863659866 LUMO = 0.800512384826005
mo_energy =
[-0.20194247 0.61945894 0.61945986 0.61945986 0.80051238 0.80051315
0.80051315 1.08354789 1.29024995 1.5322595 1.53225958 1.53225958
1.53399917 1.53399917 1.86456406 2.33141102 2.33141355 2.33141355
3.06552535 3.0655259 3.0655259 3.22094951 3.22094951 3.43032875
3.43032875 3.43032877 3.62028368 3.62029198 3.62029198 4.23450517
4.2345057 4.2345057 4.57362133 4.57362277 4.57362277 4.65767608
4.77727029 4.77727172 4.77727172 4.77885358 4.77885358 5.02361253
5.02361253 5.07455512 5.07455514 5.07455514 5.22465068 6.17013704
6.17014802 6.17014802 6.18283068 6.18283285 6.18283285 6.46147302
8.17094424 8.17096487 8.17096489 9.04334164]
nelec by numeric integration = 7.999999999996498
CPU time for vxc 5.86 sec, wall time 0.74 sec
CPU time for vj and vk 0.01 sec, wall time 0.00 sec
Ewald components = 8.63915484117797e-26, -47.334679725158, 34.559012492297
E1 = 4.765033303323849 Ecoul = 1.4351310107537587 Exc = -3.2418320026307588
Extra cycle E= -9.8173349214141 delta_E= 2e-07 |g|= 0.000913 |ddm|= 0.00205
CPU time for scf_cycle 766.22 sec, wall time 96.41 sec
CPU time for SCF 766.28 sec, wall time 96.42 sec
converged SCF energy = -9.8173349214141
e_scf -9.81733492141
Using Python 2.x
Wavefunction successfully saved to QMCPACK HDF5 Format
Use: "convert4qmc -pyscf C_Diamond.h5" to generate QMCPACK input files
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