mirror of https://github.com/QMCPACK/qmcpack.git
403 lines
20 KiB
Plaintext
403 lines
20 KiB
Plaintext
Discarded 6 diffused primitive functions, 0 contracted functions
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#INFO: **** input file is /home/abenali/Work/Development/QMCPACK-Benali/qmcpack/tests/solids/diamondC_2x1x1-Gaussian_pp/dft-inputs/diamondC_2x1x1_pp.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
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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 mpi4pyscf.pbc import df
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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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nmp = [2, 1, 1]
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cell = gto.Cell()
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cell.a = '''
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3.37316115 3.37316115 0.00000000
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0.00000000 3.37316115 3.37316115
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3.37316115 0.00000000 3.37316115'''
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cell.atom = '''
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C 0.00000000 0.00000000 0.00000000
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C 1.686580575 1.686580575 1.686580575
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'''
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cell.basis='bfd-vtz'
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cell.ecp = 'bfd'
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cell.unit='B'
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cell.drop_exponent=0.1
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cell.verbose = 5
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cell.build()
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supcell = super_cell(cell, nmp)
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mydf = df.FFTDF(supcell)
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mydf.auxbasis = 'weigend'
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kpts=[]
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mf = dft.RKS(supcell)
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mf.xc = 'lda'
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mf.exxdiv = 'ewald'
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mf.with_df = mydf
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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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title="C_Diamond"
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from PyscfToQmcpack import savetoqmcpack
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savetoqmcpack(supcell,mf,title=title,kpts=kpts)
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#INFO: ******************** input file end ********************
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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
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Python 2.7.15rc1 (default, Nov 12 2018, 14:31:15)
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[GCC 7.3.0]
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numpy 1.14.0 scipy 1.0.0
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Date: Thu May 2 17:19:56 2019
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PySCF version 1.6.1
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PySCF path /home/abenali/Work/src/pyscf/pyscf
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GIT ORIG_HEAD 2cd183cacbe44dc607e325b3aab196fd09b24068
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GIT HEAD ref: refs/heads/dev
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GIT dev branch 09e76a37bba1258f387edc9bb3c45eb68014f488
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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 = 2
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[INPUT] num. electrons = 8
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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 = B
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[INPUT] 1 C 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr
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[INPUT] 2 C 0.892500004670 0.892500004670 0.892500004670 AA 1.686580575000 1.686580575000 1.686580575000 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] C
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[INPUT] 0 0 [8 /1 ] 13.073594 -0.000705
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6.541187 0.015176
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3.272791 -0.121499
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1.637494 -0.033512
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0.819297 0.180113
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0.409924 0.380369
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0.2051 0.397529
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0.102619 0.169852
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[INPUT] 0 0 [1 /1 ] 0.921552 1
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[INPUT] 0 0 [1 /1 ] 0.1328 1
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[INPUT] 1 0 [7 /1 ] 7.480076 0.021931
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3.741035 0.054425
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1.871016 0.112024
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0.935757 0.210979
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0.468003 0.289868
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0.234064 0.302667
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0.117063 0.191634
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[INPUT] 1 0 [1 /1 ] 0.126772 1
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[INPUT] 1 0 [1 /1 ] 0.376742 1
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[INPUT] 2 0 [1 /1 ] 0.329486 1
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[INPUT] 2 0 [1 /1 ] 1.141611 1
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[INPUT] 3 0 [1 /1 ] 0.773485 1
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Ewald components = 8.63915484117797e-26, -47.334679725158, 34.559012492297
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nuclear repulsion = -12.7756672328609
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number of shells = 18
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number of NR pGTOs = 108
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number of NR cGTOs = 58
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basis = bfd-vtz
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ecp = bfd
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CPU time: 0.62
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lattice vectors a1 [3.373161150, 3.373161150, 0.000000000]
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a2 [0.000000000, 3.373161150, 3.373161150]
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a3 [3.373161150, 0.000000000, 3.373161150]
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dimension = 3
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low_dim_ft_type = None
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Cell volume = 76.7611
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exp_to_discard = 0.1
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rcut = 19.979446804953323 (nimgs = [6 6 6])
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lattice sum = 1031 cells
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precision = 1e-08
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pseudo = None
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ke_cutoff = 357.28958447816603
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= [34 34 34] mesh (39304 PWs)
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ew_eta = 2.61119
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ew_cut = 2.673899610122948 (nimgs = [1 1 1])
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******** <class 'pyscf.pbc.dft.rks.RKS'> ********
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method = RKS-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 = /home/abenali/Work/Development/QMCPACK-Benali/qmcpack/tests/solids/diamondC_2x1x1-Gaussian_pp/dft-inputs/tmproXpy6
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max_memory 4000 MB (current use 70 MB)
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******** PBC SCF flags ********
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kpt = [0. 0. 0.]
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Exchange divergence treatment (exxdiv) = ewald
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Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635355
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madelung (= occupied orbital energy shift) = 0.46932435127466343
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Total energy shift due to Ewald probe charge = -1/2 * Nelec*madelung = -3.7545948102
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DF object = <pyscf.pbc.df.fft.FFTDF object at 0x15000a0ee690>
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******** <class 'pyscf.pbc.df.fft.FFTDF'> ********
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mesh = [68 34 34] (78608 PWs)
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len(kpts) = 1
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XC functionals = lda
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Uniform grid, mesh = [68 34 34]
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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 = 18.878)!
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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 16
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cond(S) = 14423795.79950568
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CPU time for setting up grids 5.11 sec, wall time 0.64 sec
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nelec by numeric integration = 15.999999999984894
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CPU time for vxc 17.96 sec, wall time 2.26 sec
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Building PBC AO integrals incore
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CPU time for vj and vk 12031.32 sec, wall time 1520.67 sec
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Ewald components = 1.7278309682356e-25, -94.669359450316, 69.118024984594
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E1 = 6.3634151151954 Ecoul = 1.0961524006237622 Exc = -5.908450856803535
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init E= -24.0002178067063
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CPU time for initialize scf 12679.60 sec, wall time 1602.02 sec
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HOMO = 0.486751608215274 LUMO = 0.705635792907203
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mo_energy =
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[-0.2719905 -0.07359887 0.02392007 0.38390369 0.38390445 0.48042828
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0.48042916 0.48675161 0.70563579 0.70563668 0.70622291 0.81064804
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0.81243566 0.81243654 0.95506958 1.08517747 1.26357911 1.31321847
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1.40788194 1.47543664 1.47543737 1.4996699 1.4996699 1.5501067
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1.55462845 1.55462859 1.77225062 1.77225067 1.90535069 2.24410079
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2.24410311 2.24675195 2.26928093 2.48938524 2.48938653 2.52659528
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2.69077709 2.69077895 2.72246839 2.72246848 2.97811281 2.97811359
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2.98040614 3.03656321 3.1618829 3.1618829 3.29877834 3.29877881
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3.36062534 3.36534769 3.3653496 3.36550734 3.36550734 3.47624074
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3.52023826 3.52024531 3.52333551 3.61467255 3.7415082 3.84289275
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3.84289299 4.14503111 4.17563514 4.17563542 4.17630931 4.4897262
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4.50602624 4.50854743 4.50854882 4.51506496 4.69220566 4.69220566
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4.73000522 4.7323358 4.73233702 4.73598557 4.79455863 4.79456389
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4.88575369 4.94140101 4.94140101 5.01519867 5.01649108 5.01649108
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5.12932497 5.12932521 5.17071872 5.23850477 5.23850728 5.26534378
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5.26534905 5.49039332 5.65995587 5.79017093 5.79017284 6.03523504
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6.03523517 6.05922112 6.05923122 6.06247224 6.10234455 6.10234633
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6.10425881 6.29170543 6.29170749 6.31651011 6.65265598 6.83611111
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7.33227723 7.33229909 8.05802661 8.05804448 8.05876467 8.13665675
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8.83147055 11.01556731]
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nelec by numeric integration = 15.99999999999344
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CPU time for vxc 14.82 sec, wall time 1.87 sec
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CPU time for vj and vk 0.12 sec, wall time 0.02 sec
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Ewald components = 1.7278309682356e-25, -94.669359450316, 69.118024984594
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E1 = 8.568639838701609 Ecoul = 2.8338113204303474 Exc = -6.4698864002370975
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cycle= 1 E= -20.618769706827 delta_E= 3.38 |g|= 0.496 |ddm|= 13
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CPU time for cycle= 1 15.43 sec, wall time 1.94 sec
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HOMO = 0.618323798725754 LUMO = 0.79691006595121
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mo_energy =
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[-0.20319276 0.02321454 0.08437424 0.50810098 0.5081017 0.61437923
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0.61832296 0.6183238 0.79691007 0.80020369 0.80020435 0.89655767
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0.89655823 0.90975741 1.08215616 1.13619636 1.291553 1.37426101
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1.48505685 1.52348846 1.52348926 1.53172399 1.53315374 1.53315375
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1.53540136 1.53540142 1.809016 1.80901606 1.86708393 2.30055281
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2.33096319 2.33134561 2.33134786 2.53788984 2.53789087 2.61680983
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2.74150385 2.74150394 2.77365576 2.77365764 3.04819757 3.06001911
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3.06611721 3.06611769 3.21994144 3.21994145 3.36028893 3.36028956
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3.4274458 3.42744583 3.42913929 3.46646492 3.46646655 3.54906366
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3.61948308 3.6198232 3.61983057 3.70882098 3.78785389 3.8882488
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3.88824903 4.23328398 4.23457561 4.23457608 4.25534255 4.53775648
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4.57141267 4.57225637 4.57225764 4.65345651 4.77724421 4.77835907
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4.77835908 4.77838075 4.77838202 4.85454087 4.88877469 4.88878032
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4.96652115 5.02268264 5.02268265 5.07129846 5.07129848 5.07542967
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5.22348547 5.23443169 5.23443207 5.32315797 5.32316039 5.35380188
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5.35380741 5.55348799 5.73788106 5.87408284 5.87408452 6.1011039
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6.10110396 6.16778855 6.16954256 6.16955235 6.18066668 6.18240602
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6.18240795 6.35964486 6.35964696 6.46272807 6.73905431 6.94531622
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7.44840641 7.44842883 8.16991623 8.17036649 8.1703848 8.31355862
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9.04324175 11.21809209]
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nelec by numeric integration = 15.999999999994984
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CPU time for vxc 14.92 sec, wall time 1.88 sec
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CPU time for vj and vk 0.14 sec, wall time 0.02 sec
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Ewald components = 1.7278309682356e-25, -94.669359450316, 69.118024984594
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E1 = 8.863930666604103 Ecoul = 2.3276461393556107 Exc = -6.308023373366856
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cycle= 2 E= -20.667781033129 delta_E= -0.049 |g|= 0.135 |ddm|= 12.3
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CPU time for cycle= 2 16.23 sec, wall time 2.05 sec
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HOMO = 0.591459928615591 LUMO = 0.778838535802919
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mo_energy =
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[-2.16484388e-01 5.10421647e-03 7.12336760e-02 4.83741528e-01
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4.83742255e-01 5.86782461e-01 5.91459090e-01 5.91459929e-01
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7.78838536e-01 7.81009572e-01 7.81010295e-01 8.80547514e-01
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8.80548153e-01 8.89370062e-01 1.05639567e+00 1.12825641e+00
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1.28263810e+00 1.35789941e+00 1.46145363e+00 1.51193222e+00
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1.51193301e+00 1.52669431e+00 1.52669431e+00 1.53376656e+00
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1.53777660e+00 1.53777668e+00 1.80125647e+00 1.80125652e+00
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1.87009640e+00 2.29243052e+00 2.31074091e+00 2.31094430e+00
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2.31094658e+00 2.52736352e+00 2.52736461e+00 2.59769810e+00
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2.73664841e+00 2.73664855e+00 2.75595060e+00 2.75595242e+00
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3.04300913e+00 3.04504107e+00 3.04951175e+00 3.04951229e+00
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3.20882165e+00 3.20882166e+00 3.34760535e+00 3.34760599e+00
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3.41536786e+00 3.41536788e+00 3.41720935e+00 3.44548074e+00
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3.44548237e+00 3.53643353e+00 3.59582605e+00 3.59583340e+00
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3.59626015e+00 3.68715069e+00 3.77535899e+00 3.87859068e+00
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3.87859092e+00 4.22041116e+00 4.22166384e+00 4.22166428e+00
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4.23328554e+00 4.52859376e+00 4.55856819e+00 4.55868441e+00
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4.55868572e+00 4.62598634e+00 4.75941789e+00 4.75941790e+00
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4.76663032e+00 4.76846613e+00 4.76846739e+00 4.82861399e+00
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4.86779036e+00 4.86779595e+00 4.94945992e+00 5.00488487e+00
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5.00488487e+00 5.06023534e+00 5.06023536e+00 5.06419618e+00
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5.21113500e+00 5.21208648e+00 5.21208683e+00 5.30532708e+00
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5.30532952e+00 5.33376525e+00 5.33377068e+00 5.53846683e+00
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5.72049515e+00 5.85536833e+00 5.85537006e+00 6.08647968e+00
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6.08647975e+00 6.14355512e+00 6.14539986e+00 6.14540970e+00
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6.16276998e+00 6.16417204e+00 6.16417394e+00 6.34495160e+00
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6.34495369e+00 6.42813381e+00 6.71905193e+00 6.92318376e+00
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7.42287048e+00 7.42289277e+00 8.14549018e+00 8.14561840e+00
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8.14563635e+00 8.27232793e+00 8.99592605e+00 1.11717738e+01]
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nelec by numeric integration = 15.999999999994701
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CPU time for vxc 14.94 sec, wall time 1.88 sec
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CPU time for vj and vk 0.13 sec, wall time 0.02 sec
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Ewald components = 1.7278309682356e-25, -94.669359450316, 69.118024984594
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E1 = 8.789189835500107 Ecoul = 2.431489650004811 Exc = -6.340878262426426
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cycle= 3 E= -20.6715332426434 delta_E= -0.00375 |g|= 0.00347 |ddm|= 1.85
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CPU time for cycle= 3 15.48 sec, wall time 1.95 sec
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HOMO = 0.591401604850719 LUMO = 0.778781672086375
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mo_energy =
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[-2.16484692e-01 4.89758507e-03 7.16256339e-02 4.83775890e-01
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4.83776619e-01 5.87278944e-01 5.91400763e-01 5.91401605e-01
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7.78781672e-01 7.81145276e-01 7.81145998e-01 8.80481438e-01
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8.80482075e-01 8.89367331e-01 1.05653402e+00 1.12812422e+00
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1.28253931e+00 1.35794320e+00 1.46184387e+00 1.51196926e+00
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1.51197005e+00 1.52664741e+00 1.52664742e+00 1.53343687e+00
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1.53769330e+00 1.53769338e+00 1.80135590e+00 1.80135596e+00
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1.86985890e+00 2.29217132e+00 2.31090716e+00 2.31093962e+00
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2.31094188e+00 2.52735464e+00 2.52735573e+00 2.59788678e+00
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2.73652523e+00 2.73652537e+00 2.75577096e+00 2.75577279e+00
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3.04314596e+00 3.04477056e+00 3.04945625e+00 3.04945679e+00
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3.20882615e+00 3.20882615e+00 3.34761150e+00 3.34761214e+00
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3.41546615e+00 3.41546617e+00 3.41702594e+00 3.44543125e+00
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3.44543288e+00 3.53623236e+00 3.59589371e+00 3.59590106e+00
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3.59643046e+00 3.68725049e+00 3.77552252e+00 3.87876429e+00
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3.87876453e+00 4.22039158e+00 4.22163098e+00 4.22163142e+00
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4.23321908e+00 4.52863056e+00 4.55840295e+00 4.55879415e+00
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4.55879546e+00 4.62609241e+00 4.75947068e+00 4.75947068e+00
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4.76657871e+00 4.76841991e+00 4.76842117e+00 4.82884890e+00
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4.86777216e+00 4.86777776e+00 4.94953199e+00 5.00493308e+00
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5.00493309e+00 5.06025631e+00 5.06025633e+00 5.06420150e+00
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5.21111684e+00 5.21215813e+00 5.21215848e+00 5.30543376e+00
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5.30543620e+00 5.33398615e+00 5.33399158e+00 5.53854373e+00
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5.72054119e+00 5.85538731e+00 5.85538904e+00 6.08650453e+00
|
|
6.08650460e+00 6.14380723e+00 6.14540707e+00 6.14541691e+00
|
|
6.16284042e+00 6.16418542e+00 6.16418732e+00 6.34503515e+00
|
|
6.34503724e+00 6.42833301e+00 6.71911082e+00 6.92321863e+00
|
|
7.42288570e+00 7.42290800e+00 8.14564584e+00 8.14573139e+00
|
|
8.14574917e+00 8.27272448e+00 8.99625402e+00 1.11721383e+01]
|
|
nelec by numeric integration = 15.999999999994703
|
|
CPU time for vxc 14.96 sec, wall time 1.88 sec
|
|
CPU time for vj and vk 0.13 sec, wall time 0.02 sec
|
|
Ewald components = 1.7278309682356e-25, -94.669359450316, 69.118024984594
|
|
E1 = 8.789990702450655 Ecoul = 2.43031623488485 Exc = -6.340508376765824
|
|
cycle= 4 E= -20.6715359051522 delta_E= -2.66e-06 |g|= 0.000599 |ddm|= 0.0293
|
|
CPU time for cycle= 4 15.44 sec, wall time 1.94 sec
|
|
HOMO = 0.591491847309086 LUMO = 0.778842036274971
|
|
mo_energy =
|
|
[-2.16463238e-01 4.96405609e-03 7.16100171e-02 4.83847439e-01
|
|
4.83848168e-01 5.87328011e-01 5.91491006e-01 5.91491847e-01
|
|
7.78842036e-01 7.81188398e-01 7.81189119e-01 8.80526796e-01
|
|
8.80527432e-01 8.89426969e-01 1.05660736e+00 1.12812808e+00
|
|
1.28252623e+00 1.35796292e+00 1.46186552e+00 1.51197214e+00
|
|
1.51197293e+00 1.52664550e+00 1.52664551e+00 1.53340580e+00
|
|
1.53763690e+00 1.53763698e+00 1.80134172e+00 1.80134178e+00
|
|
1.86978719e+00 2.29218072e+00 2.31094253e+00 2.31098903e+00
|
|
2.31099130e+00 2.52736641e+00 2.52736750e+00 2.59791631e+00
|
|
2.73650868e+00 2.73650882e+00 2.75583194e+00 2.75583377e+00
|
|
3.04316928e+00 3.04475700e+00 3.04948902e+00 3.04948956e+00
|
|
3.20884512e+00 3.20884513e+00 3.34762876e+00 3.34762940e+00
|
|
3.41547917e+00 3.41547919e+00 3.41706300e+00 3.44548715e+00
|
|
3.44548879e+00 3.53627453e+00 3.59595843e+00 3.59596578e+00
|
|
3.59648825e+00 3.68730459e+00 3.77551626e+00 3.87875364e+00
|
|
3.87875388e+00 4.22040271e+00 4.22164328e+00 4.22164372e+00
|
|
4.23328062e+00 4.52863676e+00 4.55844336e+00 4.55881165e+00
|
|
4.55881295e+00 4.62616506e+00 4.75951307e+00 4.75951307e+00
|
|
4.76658386e+00 4.76842181e+00 4.76842306e+00 4.82891062e+00
|
|
4.86783542e+00 4.86784102e+00 4.94957050e+00 5.00497517e+00
|
|
5.00497517e+00 5.06027626e+00 5.06027629e+00 5.06422139e+00
|
|
5.21112991e+00 5.21221178e+00 5.21221214e+00 5.30547068e+00
|
|
5.30547312e+00 5.33401738e+00 5.33402281e+00 5.53856576e+00
|
|
5.72057798e+00 5.85543535e+00 5.85543708e+00 6.08652574e+00
|
|
6.08652581e+00 6.14385679e+00 6.14547318e+00 6.14548302e+00
|
|
6.16287300e+00 6.16422284e+00 6.16422474e+00 6.34505810e+00
|
|
6.34506019e+00 6.42843533e+00 6.71915814e+00 6.92327727e+00
|
|
7.42296307e+00 7.42298536e+00 8.14571519e+00 8.14580230e+00
|
|
8.14582010e+00 8.27284220e+00 8.99641184e+00 1.11722891e+01]
|
|
nelec by numeric integration = 15.999999999994701
|
|
CPU time for vxc 14.91 sec, wall time 1.87 sec
|
|
CPU time for vj and vk 0.13 sec, wall time 0.02 sec
|
|
Ewald components = 1.7278309682356e-25, -94.669359450316, 69.118024984594
|
|
E1 = 8.790269804337367 Ecoul = 2.4299083613352472 Exc = -6.3403796720545795
|
|
cycle= 5 E= -20.6715359721039 delta_E= -6.7e-08 |g|= 0.000181 |ddm|= 0.00815
|
|
CPU time for cycle= 5 15.31 sec, wall time 1.92 sec
|
|
HOMO = 0.59149317824133 LUMO = 0.778842477872247
|
|
mo_energy =
|
|
[-2.16463214e-01 4.96476651e-03 7.16096493e-02 4.83848539e-01
|
|
4.83849268e-01 5.87328942e-01 5.91492337e-01 5.91493178e-01
|
|
7.78842478e-01 7.81189125e-01 7.81189847e-01 8.80527309e-01
|
|
8.80527946e-01 8.89427334e-01 1.05660840e+00 1.12812718e+00
|
|
1.28252501e+00 1.35796234e+00 1.46186575e+00 1.51197168e+00
|
|
1.51197247e+00 1.52664516e+00 1.52664517e+00 1.53340429e+00
|
|
1.53763512e+00 1.53763519e+00 1.80134125e+00 1.80134131e+00
|
|
1.86978435e+00 2.29217972e+00 2.31094257e+00 2.31098933e+00
|
|
2.31099160e+00 2.52736619e+00 2.52736727e+00 2.59791663e+00
|
|
2.73650772e+00 2.73650786e+00 2.75583238e+00 2.75583421e+00
|
|
3.04316931e+00 3.04475568e+00 3.04948925e+00 3.04948979e+00
|
|
3.20884528e+00 3.20884528e+00 3.34762886e+00 3.34762950e+00
|
|
3.41547924e+00 3.41547926e+00 3.41706350e+00 3.44548783e+00
|
|
3.44548946e+00 3.53627512e+00 3.59595920e+00 3.59596654e+00
|
|
3.59648871e+00 3.68730497e+00 3.77551564e+00 3.87875330e+00
|
|
3.87875354e+00 4.22040220e+00 4.22164288e+00 4.22164332e+00
|
|
4.23328135e+00 4.52863687e+00 4.55844364e+00 4.55881185e+00
|
|
4.55881316e+00 4.62616629e+00 4.75951342e+00 4.75951343e+00
|
|
4.76658355e+00 4.76842125e+00 4.76842250e+00 4.82891163e+00
|
|
4.86783600e+00 4.86784159e+00 4.94957106e+00 5.00497558e+00
|
|
5.00497559e+00 5.06027638e+00 5.06027640e+00 5.06422177e+00
|
|
5.21112958e+00 5.21221248e+00 5.21221284e+00 5.30547104e+00
|
|
5.30547348e+00 5.33401760e+00 5.33402303e+00 5.53856568e+00
|
|
5.72057810e+00 5.85543577e+00 5.85543750e+00 6.08652577e+00
|
|
6.08652584e+00 6.14385729e+00 6.14547389e+00 6.14548373e+00
|
|
6.16287291e+00 6.16422304e+00 6.16422494e+00 6.34505822e+00
|
|
6.34506031e+00 6.42843645e+00 6.71915826e+00 6.92327808e+00
|
|
7.42296401e+00 7.42298631e+00 8.14571613e+00 8.14580326e+00
|
|
8.14582105e+00 8.27284394e+00 8.99641420e+00 1.11722912e+01]
|
|
nelec by numeric integration = 15.9999999999947
|
|
CPU time for vxc 14.98 sec, wall time 1.88 sec
|
|
CPU time for vj and vk 0.13 sec, wall time 0.02 sec
|
|
Ewald components = 1.7278309682356e-25, -94.669359450316, 69.118024984594
|
|
E1 = 8.790275921581724 Ecoul = 2.429899453463464 Exc = -6.340376824700899
|
|
Extra cycle E= -20.6715359153776 delta_E= 5.67e-08 |g|= 0.000508 |ddm|= 0.00131
|
|
CPU time for scf_cycle 12772.88 sec, wall time 1613.75 sec
|
|
CPU time for SCF 12772.97 sec, wall time 1613.77 sec
|
|
converged SCF energy = -20.6715359153776
|
|
e_scf -20.6715359154
|
|
Using Python 2.x
|
|
Wavefunction successfully saved to QMCPACK HDF5 Format
|
|
Use: "convert4qmc -pyscf C_Diamond.h5" to generate QMCPACK input files
|