mirror of https://github.com/QMCPACK/qmcpack.git
408 lines
19 KiB
Plaintext
408 lines
19 KiB
Plaintext
Discarded 24 diffused primitive functions, 0 contracted functions
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#INFO: **** input file is /home/abenali/Work/Development/QMCPACK-Benali/qmcpack/tests/solids/Al-1x1x1-Gaussian_pp_ShiftedTwist/dft_input/Al.py ****
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#! /usr/bin/env python3
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'''
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Gamma point post-HF calculation needs only real integrals.
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Methods implemented in finite-size system can be directly used here without
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any modification.
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'''
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import numpy as np
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from pyscf import lib
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from pyscf.pbc import gto, scf, dft
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from pyscf import gto as Mgto
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from pyscf.pbc import df
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from pyscf.pbc import ao2mo
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from pyscf.pbc import tools
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from pyscf.pbc.tools.pbc import super_cell
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from functools import reduce
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import scipy.linalg as la
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kmesh = [1, 1, 1]
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#cell = gto.M(
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# atom = '''He 0. 0. 0. ''',
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cell = gto.Cell()
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# .a is a matrix for lattice vectors.
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cell.a = '''
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4.03893 0.00000 0.00000
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-0.00000 4.03893 0.00000
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-0.00000 -0.00000 4.03893
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'''
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cell.atom = '''
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Al 0.00000 0.00000 0.00000
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Al 2.01946 2.01946 0.00000
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Al 2.01946 0.00000 2.01946
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Al 0.00000 2.01946 2.01946
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'''
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#Basis: Al-ccpvDz '''
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cell.basis= {'Al': Mgto.parse('''
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Al S
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8.257944 0.003287
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4.514245 -0.017168
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2.467734 0.069766
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1.348998 -0.183475
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0.737436 -0.147133
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0.403123 0.046882
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0.220369 0.308423
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0.120466 0.451564
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0.065853 0.302904
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0.035999 0.079545
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Al S
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0.236926 1.000000
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Al P
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1.570603 -0.002645
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0.977752 -0.037850
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0.608683 0.006636
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0.378925 0.089291
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0.235893 0.134421
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0.146851 0.256105
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0.091420 0.238970
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0.056912 0.260677
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0.035429 0.112350
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0.022056 0.052665
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Al P
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0.202698 1.000000
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Al D
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0.192882 1.000000
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''')
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}
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cell.ecp = {'Al': Mgto.basis.parse_ecp('''
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Al nelec 10
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Al ul
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1 5.073893 3.000000
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3 8.607001 15.221680
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2 3.027490 -11.165685
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Al S
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2 7.863954 14.879513
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2 2.061358 20.746863
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Al P
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2 3.125175 7.786227
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2 1.414930 7.109015
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''')
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}
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cell.unit='A'
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cell.drop_exponent=0.1
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cell.verbose = 5
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cell.spin =0
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cell.build()
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sp_twist=[0.11,0.23,-0.34]
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twist = np.asarray(sp_twist) / 1.0
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kmesh=[1,1,1]
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kpts = cell.make_kpts((1,1,1), with_gamma_point=False, wrap_around=True, scaled_center=twist)
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supcell=cell
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mydf = df.GDF(supcell,kpts)
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mydf.auxbasis = 'weigend'
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mydf._cderi_to_save = 'df_ints.h5'
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mydf.build()
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mf = scf.KRHF(supcell,kpts).density_fit()
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mf.with_df._cderi = 'df_ints.h5'
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mf.exxdiv = 'ewald'
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mf.with_df = mydf
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mf.chkfile ='Al-TZ.chk'
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e_scf=mf.kernel()
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ener = open('e_scf','w')
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ener.write('%s\n' % (e_scf))
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print('e_scf',e_scf)
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ener.close()
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title="Al-DZ"
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from PyscfToQmcpack import savetoqmcpack
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savetoqmcpack(cell,mf,title=title,kmesh=kmesh,kpts=kpts,sp_twist=kpts)
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#INFO: ******************** input file end ********************
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System: ('Linux', 'abenali', '4.15.0-65-generic', '#74-Ubuntu SMP Tue Sep 17 17:06:04 UTC 2019', 'x86_64', 'x86_64') Threads 16
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Python 2.7.15+ (default, Oct 7 2019, 17:39:04)
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[GCC 7.4.0]
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numpy 1.14.0 scipy 1.0.0
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Date: Thu Oct 10 17:25:40 2019
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PySCF version 1.7.0a
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PySCF path /home/abenali/Work/src/pyscf/pyscf
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GIT HEAD ref: refs/heads/dev
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GIT dev branch 501bd52ce3cc3461a512f3341aac8c8be8a7369a
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[CONFIG] conf_file None
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[INPUT] verbose = 5
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[INPUT] max_memory = 4000
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[INPUT] num. atoms = 4
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[INPUT] num. electrons = 12
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[INPUT] charge = 0
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[INPUT] spin (= nelec alpha-beta = 2S) = 0
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[INPUT] symmetry False subgroup None
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[INPUT] Mole.unit = A
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[INPUT] 1 Al 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr
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[INPUT] 2 Al 2.019460000000 2.019460000000 0.000000000000 AA 3.816226319514 3.816226319514 0.000000000000 Bohr
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[INPUT] 3 Al 2.019460000000 0.000000000000 2.019460000000 AA 3.816226319514 0.000000000000 3.816226319514 Bohr
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[INPUT] 4 Al 0.000000000000 2.019460000000 2.019460000000 AA 0.000000000000 3.816226319514 3.816226319514 Bohr
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[INPUT] ---------------- BASIS SET ----------------
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[INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ...
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[INPUT] Al
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[INPUT] 0 0 [8 /1 ] 8.257944 0.003287
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4.514245 -0.017168
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2.467734 0.069766
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1.348998 -0.183475
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0.737436 -0.147133
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0.403123 0.046882
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0.220369 0.308423
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0.120466 0.451564
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[INPUT] 0 0 [1 /1 ] 0.236926 1
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[INPUT] 1 0 [6 /1 ] 1.570603 -0.002645
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0.977752 -0.03785
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0.608683 0.006636
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0.378925 0.089291
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0.235893 0.134421
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0.146851 0.256105
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[INPUT] 1 0 [1 /1 ] 0.202698 1
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[INPUT] 2 0 [1 /1 ] 0.192882 1
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Ewald components = 5.17065632266529e-50, -40.3520529525604, 29.5393670563905
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nuclear repulsion = -10.8126858961699
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number of shells = 20
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number of NR pGTOs = 140
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number of NR cGTOs = 52
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basis = {'Al': [[0, [8.257944, 0.003287], [4.514245, -0.017168], [2.467734, 0.069766], [1.348998, -0.183475], [0.737436, -0.147133], [0.403123, 0.046882], [0.220369, 0.308423], [0.120466, 0.451564], [0.065853, 0.302904], [0.035999, 0.079545]], [0, [0.236926, 1.0]], [1, [1.570603, -0.002645], [0.977752, -0.03785], [0.608683, 0.006636], [0.378925, 0.089291], [0.235893, 0.134421], [0.146851, 0.256105], [0.09142, 0.23897], [0.056912, 0.260677], [0.035429, 0.11235], [0.022056, 0.052665]], [1, [0.202698, 1.0]], [2, [0.192882, 1.0]]]}
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ecp = {'Al': [10, [[-1, [[], [[5.073893, 3.0]], [[3.02749, -11.165685]], [[8.607001, 15.22168]]]], [0, [[], [], [[7.863954, 14.879513], [2.061358, 20.746863]], []]], [1, [[], [], [[3.125175, 7.786227], [1.41493, 7.109015]], []]]]]}
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CPU time: 1.09
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lattice vectors a1 [7.632471536, 0.000000000, 0.000000000]
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a2 [-0.000000000, 7.632471536, 0.000000000]
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a3 [-0.000000000, -0.000000000, 7.632471536]
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dimension = 3
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low_dim_ft_type = None
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Cell volume = 444.627
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exp_to_discard = 0.1
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rcut = 18.1851218647085 (nimgs = [3 3 3])
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lattice sum = 251 cells
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precision = 1e-08
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pseudo = None
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ke_cutoff = 207.1606219407866
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= [50 50 50] mesh (125000 PWs)
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ew_eta = 1.98034
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ew_cut = 3.4825353084680053 (nimgs = [1 1 1])
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******** <class 'pyscf.pbc.df.df.GDF'> ********
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mesh = [13 13 13] (2197 PWs)
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auxbasis = weigend
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eta = 0.2
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exp_to_discard = 0.1
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_cderi_to_save = df_ints.h5
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len(kpts) = 1
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num shells = 68, num cGTOs = 204
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Drop 8 primitive fitting functions
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make aux basis, num shells = 60, num cGTOs = 188
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auxcell.rcut 12.314818012510043
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Num uniq kpts 1
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******** <class 'pyscf.pbc.scf.khf.KRHF'> ********
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method = KRHF-KSCF-RHF-SCF-RHF
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initial guess = minao
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damping factor = 0
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level shift factor = 0
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DIIS = <class 'pyscf.scf.diis.CDIIS'>
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DIIS start cycle = 1
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DIIS space = 8
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SCF tol = 1e-07
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SCF gradient tol = None
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max. SCF cycles = 50
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direct_scf = False
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chkfile to save SCF result = Al-TZ.chk
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max_memory 4000 MB (current use 202 MB)
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******** PBC SCF flags ********
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N kpts = 1
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kpts = [[ 0.09055394 0.18934006 -0.279894 ]]
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Exchange divergence treatment (exxdiv) = ewald
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Ewald components = 8.84516447046245e-102, -1.11818785688414, 0.93231769241698
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madelung (= occupied orbital energy shift) = 0.3717403289343113
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Total energy shift due to Ewald probe charge = -1/2 * Nelec*madelung = -2.23044197361
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DF object = <pyscf.pbc.df.df.GDF object at 0x14892eca5910>
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Set gradient conv threshold to 0.000316228
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Big error detected in the electron number of initial guess density matrix (Ne/cell = 12.0765)!
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This can cause huge error in Fock matrix and lead to instability in SCF for low-dimensional systems.
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DM is normalized wrt the number of electrons 12.0
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cond(S) = [8033.08793604]
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Ewald components = 8.84516447046245e-102, -1.11818785688414, 0.93231769241698
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CPU time for vj and vk 1.44 sec, wall time 0.18 sec
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Ewald components = 5.17065632266529e-50, -40.3520529525604, 29.5393670563905
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E1 = (6.275129162510538-1.2531830782348727e-15j) E_coul = (-3.2166025005775847+1.8340790188881273e-17j)
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init E= -7.75415923423691
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CPU time for initialize scf 205.09 sec, wall time 34.12 sec
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HOMO = 0.430408534214 LUMO = 0.477010900302
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k-point mo_energy
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0 ( 0.110 0.230 -0.340) [-0.58792463 -0.14706624 0.05733521 0.21484883 0.31199655 0.43040853] [0.4770109 0.53737284 0.57936993 0.63216154 0.67105682 0.67979987
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0.71805832 0.71965896 0.84599879 0.9214259 0.92400051 0.99892982
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1.01170004 1.05290565 1.0814844 1.1507146 1.18197535 1.21319633
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1.22565857 1.25787826 1.2601097 1.32211961 1.32392687 1.38261987
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1.4465516 1.48022751 1.50234168 1.53113349 1.58858935 1.61983476
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4.05967892 5.25718968 5.40476661 5.45587266 5.51297052 5.55052065
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5.55670532 5.58142065 5.60612891 5.63185847 5.70873949 5.73138071
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6.29540334 6.5128619 6.60491681 6.66765686]
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Ewald components = 8.84516447046245e-102, -1.11818785688414, 0.93231769241698
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CPU time for vj and vk 1.39 sec, wall time 0.18 sec
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Ewald components = 5.17065632266529e-50, -40.3520529525604, 29.5393670563905
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E1 = (5.900153475272573-6.905736269791367e-16j) E_coul = (-3.107086189226503+9.622047119241821e-17j)
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cycle= 1 E= -8.0196186101238 delta_E= -0.265 |g|= 0.208 |ddm|= 2.87
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CPU time for cycle= 1 1.92 sec, wall time 0.25 sec
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HOMO = 0.143958072169 LUMO = 0.56152755392
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k-point mo_energy
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0 ( 0.110 0.230 -0.340) [-0.24537884 -0.1372148 -0.03862658 0.03536718 0.07308733 0.14395807] [0.56152755 0.57763452 0.65375961 0.66710629 0.68857717 0.73222494
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0.75763588 0.75791333 0.85608832 0.92606214 0.93671173 1.00368994
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1.01274418 1.04343409 1.11280724 1.17667214 1.19633209 1.20921921
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1.24303983 1.24440256 1.25828145 1.30085108 1.30387775 1.39152548
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1.44583973 1.46030026 1.49669648 1.52781259 1.58536481 1.61854023
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4.04197187 5.23483041 5.3852569 5.43519043 5.49316038 5.53220957
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5.53552475 5.55865597 5.58704235 5.61056145 5.68553979 5.71129775
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6.27129397 6.48808414 6.58001222 6.6428722 ]
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Ewald components = 8.84516447046245e-102, -1.11818785688414, 0.93231769241698
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CPU time for vj and vk 1.49 sec, wall time 0.19 sec
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Ewald components = 5.17065632266529e-50, -40.3520529525604, 29.5393670563905
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E1 = (5.867101031917706-6.3750400851367e-16j) E_coul = (-3.1097233318731248+2.2656298306815117e-17j)
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cycle= 2 E= -8.05530819612529 delta_E= -0.0357 |g|= 0.0941 |ddm|= 0.406
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CPU time for cycle= 2 2.17 sec, wall time 0.28 sec
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HOMO = 0.138276543809 LUMO = 0.562326374631
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k-point mo_energy
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0 ( 0.110 0.230 -0.340) [-0.24619233 -0.14193922 -0.04253114 0.03301851 0.06279833 0.13827654] [0.56232637 0.58624874 0.65593322 0.66647873 0.69442543 0.73247723
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0.75953782 0.7599957 0.85570245 0.92618072 0.93796246 1.00384865
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1.01362075 1.04128703 1.1146498 1.1771669 1.19599524 1.209354
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1.2424797 1.24421575 1.25962595 1.2999557 1.30357088 1.39118758
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1.44467482 1.46015823 1.49613635 1.52648255 1.58331388 1.61596143
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4.0312 5.22143285 5.3724789 5.42295296 5.47920743 5.51707092
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5.52063194 5.54666139 5.57431802 5.59701425 5.67116354 5.69717351
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6.2576411 6.4737249 6.56539076 6.62817734]
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Ewald components = 8.84516447046245e-102, -1.11818785688414, 0.93231769241698
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CPU time for vj and vk 1.44 sec, wall time 0.18 sec
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Ewald components = 5.17065632266529e-50, -40.3520529525604, 29.5393670563905
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E1 = (5.851802982175749-6.111866419029197e-16j) E_coul = (-3.110019525801942-1.6222613233830775e-17j)
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cycle= 3 E= -8.07090243979606 delta_E= -0.0156 |g|= 0.0266 |ddm|= 0.352
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CPU time for cycle= 3 2.14 sec, wall time 0.27 sec
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HOMO = 0.142244704539 LUMO = 0.562270518386
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k-point mo_energy
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0 ( 0.110 0.230 -0.340) [-0.24552458 -0.13844207 -0.03954205 0.03471683 0.06954741 0.1422447 ] [0.56227052 0.58113956 0.65444457 0.66754896 0.69040151 0.73206968
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0.75803655 0.75842942 0.85561257 0.92568219 0.93690397 1.00338396
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1.0136044 1.04142183 1.11350823 1.17638352 1.19553215 1.20901723
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1.24310921 1.24393013 1.26021391 1.30083491 1.3041247 1.39114045
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1.44446026 1.46095753 1.49642353 1.52685009 1.5832136 1.61522867
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4.03112279 5.22056044 5.37139939 5.42259424 5.47875787 5.51640044
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5.51953069 5.54700772 5.57428676 5.59601316 5.67076563 5.69687912
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6.25759787 6.47367713 6.56522825 6.62775967]
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Ewald components = 8.84516447046245e-102, -1.11818785688414, 0.93231769241698
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CPU time for vj and vk 0.92 sec, wall time 0.12 sec
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Ewald components = 5.17065632266529e-50, -40.3520529525604, 29.5393670563905
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E1 = (5.849950057907114-6.107230104783061e-16j) E_coul = (-3.1095834078069884-7.538110157085542e-18j)
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cycle= 4 E= -8.07231924606974 delta_E= -0.00142 |g|= 0.00867 |ddm|= 0.0859
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CPU time for cycle= 4 1.29 sec, wall time 0.16 sec
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HOMO = 0.140167723348 LUMO = 0.562599099183
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k-point mo_energy
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0 ( 0.110 0.230 -0.340) [-0.24609956 -0.14028861 -0.04105574 0.03404687 0.06560239 0.14016772] [0.5625991 0.58396787 0.65527149 0.66739188 0.69225944 0.73218567
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0.75863575 0.75900129 0.85554181 0.92588711 0.93739583 1.00360649
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1.01363784 1.04102138 1.1139135 1.17666454 1.1954325 1.20899006
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1.24300478 1.24421059 1.26062484 1.30071154 1.30409664 1.39150313
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1.44434807 1.46093943 1.49640364 1.52684481 1.58301496 1.61479227
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4.0307214 5.21965627 5.37051441 5.42209687 5.4782528 5.51571693
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5.51853523 5.54689479 5.5740593 5.59510075 5.67013635 5.6964559
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6.25700935 6.47296267 6.5644518 6.62691952]
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Ewald components = 8.84516447046245e-102, -1.11818785688414, 0.93231769241698
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CPU time for vj and vk 0.99 sec, wall time 0.13 sec
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Ewald components = 5.17065632266529e-50, -40.3520529525604, 29.5393670563905
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E1 = (5.849489469200121-6.113975001672268e-16j) E_coul = (-3.1092908593156348+3.9760772100411125e-17j)
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cycle= 5 E= -8.07248728628538 delta_E= -0.000168 |g|= 0.00211 |ddm|= 0.0374
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CPU time for cycle= 5 1.49 sec, wall time 0.19 sec
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HOMO = 0.141106786156 LUMO = 0.562557769752
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k-point mo_energy
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0 ( 0.110 0.230 -0.340) [-0.24598968 -0.13962474 -0.04051553 0.03432889 0.06731677 0.14110679] [0.56255777 0.58257106 0.65488092 0.66758189 0.69146104 0.73211173
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|
0.75839957 0.75874883 0.85556013 0.9258248 0.93718722 1.00353956
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|
1.01367918 1.0411309 1.11365655 1.17649754 1.19535007 1.20893254
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|
1.24312061 1.2441643 1.26064466 1.30088252 1.3041808 1.39151273
|
|
1.44431423 1.46098806 1.49638858 1.52691124 1.58303143 1.61472188
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|
4.03069892 5.21953701 5.37043746 5.4221133 5.47824142 5.51576575
|
|
5.51843042 5.54691871 5.57408531 5.59495589 5.67012108 5.69648659
|
|
6.25702903 6.47296847 6.56443969 6.62688909]
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|
Ewald components = 8.84516447046245e-102, -1.11818785688414, 0.93231769241698
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|
CPU time for vj and vk 1.08 sec, wall time 0.14 sec
|
|
Ewald components = 5.17065632266529e-50, -40.3520529525604, 29.5393670563905
|
|
E1 = (5.849443499309608-6.119577727571661e-16j) E_coul = (-3.1092520025428634-3.911565063195857e-18j)
|
|
cycle= 6 E= -8.07249439940312 delta_E= -7.11e-06 |g|= 0.000463 |ddm|= 0.00568
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CPU time for cycle= 6 1.64 sec, wall time 0.21 sec
|
|
HOMO = 0.140722806819 LUMO = 0.562569903838
|
|
k-point mo_energy
|
|
0 ( 0.110 0.230 -0.340) [-0.24602227 -0.13986216 -0.04071409 0.03422516 0.06659622 0.14072281] [0.5625699 0.58317525 0.65505452 0.66750572 0.69177136 0.73214561
|
|
0.75848953 0.75883393 0.85554348 0.92585814 0.9372549 1.00356708
|
|
1.01366178 1.0410933 1.11375199 1.17655685 1.19536134 1.20894155
|
|
1.24307614 1.24420278 1.26065582 1.30082275 1.30414815 1.39153972
|
|
1.44430924 1.46095681 1.49637652 1.52690039 1.58302846 1.6147246
|
|
4.03068564 5.21950788 5.37041419 5.42208384 5.47822826 5.51574693
|
|
5.5183986 5.54688835 5.57407553 5.59492349 5.67008049 5.69647403
|
|
6.25700143 6.47293965 6.5644092 6.62686193]
|
|
Ewald components = 8.84516447046245e-102, -1.11818785688414, 0.93231769241698
|
|
CPU time for vj and vk 1.01 sec, wall time 0.13 sec
|
|
Ewald components = 5.17065632266529e-50, -40.3520529525604, 29.5393670563905
|
|
E1 = (5.849441466804805-6.142983100788869e-16j) E_coul = (-3.109250326227598-9.56922899015235e-18j)
|
|
cycle= 7 E= -8.07249475559266 delta_E= -3.56e-07 |g|= 0.00017 |ddm|= 0.0011
|
|
CPU time for cycle= 7 1.56 sec, wall time 0.20 sec
|
|
HOMO = 0.140882232049 LUMO = 0.562567424179
|
|
k-point mo_energy
|
|
0 ( 0.110 0.230 -0.340) [-0.24601 -0.13976745 -0.0406347 0.03427056 0.06688635 0.14088223] [0.56256742 0.58292692 0.65498547 0.66753958 0.69164124 0.73213302
|
|
0.75845328 0.75879553 0.85554938 0.92584685 0.93722861 1.0035593
|
|
1.01367092 1.04110933 1.11371197 1.17652775 1.19535639 1.20893632
|
|
1.24309551 1.24419028 1.26065551 1.30084782 1.30416234 1.39152605
|
|
1.44430915 1.46097474 1.49638265 1.52690979 1.58303713 1.61472711
|
|
4.03069404 5.21952177 5.37042957 5.4220977 5.47824606 5.51576631
|
|
5.51841248 5.54689904 5.57409161 5.59493496 5.67009357 5.69649257
|
|
6.25701541 6.47295668 6.56442571 6.6268791 ]
|
|
Ewald components = 8.84516447046245e-102, -1.11818785688414, 0.93231769241698
|
|
CPU time for vj and vk 0.86 sec, wall time 0.11 sec
|
|
Ewald components = 5.17065632266529e-50, -40.3520529525604, 29.5393670563905
|
|
E1 = (5.849437162509817-6.112424666680996e-16j) E_coul = (-3.109246090974233-3.959706974846443e-18j)
|
|
cycle= 8 E= -8.07249482463428 delta_E= -6.9e-08 |g|= 6.61e-05 |ddm|= 0.000605
|
|
CPU time for cycle= 8 1.40 sec, wall time 0.18 sec
|
|
HOMO = 0.140846876134 LUMO = 0.562568954265
|
|
k-point mo_energy
|
|
0 ( 0.110 0.230 -0.340) [-0.24601314 -0.13978983 -0.04065323 0.03426073 0.06682108 0.14084688] [0.56256895 0.5829812 0.65500107 0.66753261 0.69167036 0.73213603
|
|
0.75846205 0.75880363 0.85554783 0.92584984 0.93723498 1.00356217
|
|
1.01366968 1.04110557 1.11372064 1.17653294 1.19535782 1.20893732
|
|
1.24309124 1.24419355 1.26065628 1.30084229 1.30415913 1.39152794
|
|
1.44430877 1.46097191 1.49638128 1.52690894 1.5830368 1.614727
|
|
4.03069043 5.21951697 5.37042395 5.42209174 5.4782428 5.51576183
|
|
5.51840702 5.54689405 5.57408859 5.59493019 5.67008784 5.69648897
|
|
6.25701011 6.47295138 6.56442037 6.62687358]
|
|
Ewald components = 8.84516447046245e-102, -1.11818785688414, 0.93231769241698
|
|
CPU time for vj and vk 0.84 sec, wall time 0.11 sec
|
|
Ewald components = 5.17065632266529e-50, -40.3520529525604, 29.5393670563905
|
|
E1 = (5.84943721268546-6.143188241580782e-16j) E_coul = (-3.109246147329901-4.724723310004886e-19j)
|
|
Extra cycle E= -8.07249483081431 delta_E= -6.18e-09 |g|= 4.17e-05 |ddm|= 9.03e-05
|
|
CPU time for scf_cycle 219.93 sec, wall time 36.01 sec
|
|
CPU time for SCF 220.17 sec, wall time 36.07 sec
|
|
converged SCF energy = -8.07249483081431
|
|
('e_scf', -8.072494830814307)
|
|
Using Python 2.x
|
|
Wavefunction successfully saved to QMCPACK HDF5 Format
|
|
Use: "convert4qmc -pyscf Al-DZ.h5" to generate QMCPACK input files
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