1Discarded 6 diffused primitive functions, 0 contracted functions 2#INFO: **** input file is /home/abenali/Work/Development/QMCPACK-Benali/qmcpack_V0/tests/solids/diamondC_2x1x1-Gaussian_pp_cplx_MSD_excited/twf_input/Carbon2x1x1-tw1.py **** 3#! /usr/bin/env python3 4import h5py 5from pyscf.pbc import gto, scf, df 6from numpy import array 7 8cell = gto.Cell() 9cell.a = ''' 10 3.37316115 3.37316115 0.00000000 11 0.00000000 3.37316115 3.37316115 12 3.37316115 0.00000000 3.37316115''' 13cell.atom = ''' 14 C 0.00000000 0.00000000 0.00000000 15 C 1.686580575 1.686580575 1.686580575 16 ''' 17cell.basis = 'bfd-vdz' 18cell.ecp = 'bfd' 19cell.unit = 'B' 20cell.drop_exponent = 0.1 21cell.verbose = 5 22cell.charge = 0 23cell.spin = 0 24cell.build() 25 26 27sp_twist=[0.07761248, 0.07761248, -0.07761248] 28 29kmesh=[2,1,1] 30kpts=array([[ 0.07761248, 0.07761248, -0.07761248],[ 0.54328733, 0.54328733, -0.54328733]]) 31 32 33 34 35mydf = df.GDF(cell,kpts) 36mydf.auxbasis = 'weigend' 37mydf._cderi_to_save = 'df_ints.h5' 38mydf.build() 39mf = scf.KROHF(cell,kpts).density_fit() 40mf.exxdiv = 'ewald' 41mf.max_cycle = 200 42mf.with_df = mydf 43mf.chkfile ='diamond-scf.chk' 44mf.with_df._cderi = 'df_ints.h5' 45#dm=mf.from_chk('diamond-scf.chk') 46#e_scf=mf.kernel(dm) 47e_scf=mf.kernel() 48 49ener = open('e_scf','w') 50ener.write('%s\n' % (e_scf)) 51print('e_scf',e_scf) 52ener.close() 53 54title="C_diamond-twist" 55from PyscfToQmcpack import savetoqmcpack 56savetoqmcpack(cell,mf,title=title,kmesh=kmesh,kpts=kpts,sp_twist=sp_twist) 57 58from MolPyscfToQPkpts import pyscf2QP2 59pyscf2QP2(cell,mf,kpts=kpts,kmesh=kmesh,sp_twist=sp_twist,int_threshold = 1E-15) 60#INFO: ******************** input file end ******************** 61 62 63System: uname_result(system='Linux', node='abenali', release='4.15.0-135-generic', version='#139-Ubuntu SMP Mon Jan 18 17:38:24 UTC 2021', machine='x86_64', processor='x86_64') Threads 16 64Python 3.6.9 (default, Oct 8 2020, 12:12:24) 65[GCC 8.4.0] 66numpy 1.15.4 scipy 1.1.0 67Date: Thu Feb 4 17:02:55 2021 68PySCF version 1.7.5 69PySCF path /usr/local/lib/python3.6/dist-packages/pyscf 70 71[CONFIG] conf_file None 72[INPUT] verbose = 5 73[INPUT] max_memory = 4000 74[INPUT] num. atoms = 2 75[INPUT] num. electrons = 8 76[INPUT] charge = 0 77[INPUT] spin (= nelec alpha-beta = 2S) = 0 78[INPUT] symmetry False subgroup None 79[INPUT] Mole.unit = B 80[INPUT] 1 C 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 81[INPUT] 2 C 0.892500004670 0.892500004670 0.892500004670 AA 1.686580575000 1.686580575000 1.686580575000 Bohr 82[INPUT] ---------------- BASIS SET ---------------- 83[INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... 84[INPUT] C 85[INPUT] 0 0 [8 /1 ] 13.073594 -0.000705 86 6.541187 0.015176 87 3.272791 -0.121499 88 1.637494 -0.033512 89 0.819297 0.180113 90 0.409924 0.380369 91 0.2051 0.397529 92 0.102619 0.169852 93[INPUT] 0 0 [1 /1 ] 0.127852 1 94[INPUT] 1 0 [7 /1 ] 7.480076 0.021931 95 3.741035 0.054425 96 1.871016 0.112024 97 0.935757 0.210979 98 0.468003 0.289868 99 0.234064 0.302667 100 0.117063 0.191634 101[INPUT] 1 0 [1 /1 ] 0.149161 1 102[INPUT] 2 0 [1 /1 ] 0.561161 1 103 104Ewald components = 8.63915484117797e-26, -47.334679725158, 34.5590124922986 105nuclear repulsion = -12.7756672328593 106number of shells = 10 107number of NR pGTOs = 76 108number of NR cGTOs = 26 109basis = bfd-vdz 110ecp = bfd 111CPU time: 0.95 112lattice vectors a1 [3.373161150, 3.373161150, 0.000000000] 113 a2 [0.000000000, 3.373161150, 3.373161150] 114 a3 [3.373161150, 0.000000000, 3.373161150] 115dimension = 3 116low_dim_ft_type = None 117Cell volume = 76.7611 118exp_to_discard = 0.1 119rcut = 19.243077142883383 (nimgs = [5 5 5]) 120lattice sum = 911 cells 121precision = 1e-08 122pseudo = None 123ke_cutoff = 357.28958447816603 124 = [34 34 34] mesh (39304 PWs) 125ew_eta = 2.61119 126ew_cut = 2.673899610122948 (nimgs = [1 1 1]) 127 128 129******** <class 'pyscf.pbc.df.df.GDF'> ******** 130mesh = [7, 7, 7] (343 PWs) 131auxbasis = weigend 132eta = 0.2 133exp_to_discard = 0.1 134_cderi_to_save = df_ints.h5 135len(kpts) = 2 136num shells = 30, num cGTOs = 98 137Drop 0 primitive fitting functions 138make aux basis, num shells = 30, num cGTOs = 98 139auxcell.rcut 12.824463399809424 140Num uniq kpts 2 141 142 143******** <class 'pyscf.pbc.scf.krohf.KROHF'> ******** 144method = KROHF-KRHF-KSCF-ROHF-RHF-SCF-ROHF-RHF 145initial guess = minao 146damping factor = 0 147level_shift factor = 0 148DIIS = <class 'pyscf.scf.diis.CDIIS'> 149diis_start_cycle = 1 150diis_space = 8 151SCF conv_tol = 1e-07 152SCF conv_tol_grad = None 153SCF max_cycles = 200 154direct_scf = False 155chkfile to save SCF result = diamond-scf.chk 156max_memory 4000 MB (current use 200 MB) 157 158 159******** PBC SCF flags ******** 160N kpts = 2 161kpts = [[ 0.07761248 0.07761248 -0.07761248] 162 [ 0.54328733 0.54328733 -0.54328733]] 163Exchange divergence treatment (exxdiv) = ewald 164Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635362 165 madelung (= occupied orbital energy shift) = 0.46932435127452665 166 Total energy shift due to Ewald probe charge = -1/2 * Nelec*madelung = -1.8772974051 167DF object = <pyscf.pbc.df.df.GDF object at 0x14ed8854d940> 168number of electrons per unit cell alpha = 8 beta = 8 169Set gradient conv threshold to 0.000316228 170Big error detected in the electron number of initial guess density matrix (Ne/cell = 9.45127)! 171 This can cause huge error in Fock matrix and lead to instability in SCF for low-dimensional systems. 172 DM is normalized wrt the number of electrons 8 173Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635362 174 CPU time for vj and vk 0.60 sec, wall time 0.08 sec 175Ewald components = 8.63915484117797e-26, -47.334679725158, 34.5590124922986 176E1 = (3.1834696667621807-9.802353289055993e-15j) E_coul = (-4.872051201039723+6.726230977351005e-16j) 177init E= -14.4642487671369 178cond(S) = [ 64201.47547401 153064.29567142] 179 CPU time for initialize scf 324.45 sec, wall time 44.61 sec 180HOMO = 0.612860052687 LUMO = 0.886343130138 181 Roothaan | alpha | beta 182 kpt 0 ( 0.083 0.000 0.000) 183 Highest 2-occ = 0.612860052687173 | 0.612860052687172 | 0.612860052687172 184 Lowest 0-occ = 0.886343130138124 | 0.886343130138119 | 0.886343130138119 185 kpt 1 ( 0.583 0.000 0.000) 186 Highest 2-occ = 0.495398598905267 | 0.495398598905267 | 0.495398598905267 187 Lowest 0-occ = 0.956157424471335 | 0.956157424471306 | 0.956157424471302 188 k-point Roothaan mo_energy 189 0 ( 0.083 0.000 0.000) [-1.80632917 0.48662173 0.61286005 0.61286005] [0.88634313 0.91951381 0.91951381 1.1170461 1.61299222 1.78032228 190 1.78032228 2.19003202 2.24949175 2.24949175 2.62342503 2.62342503 191 2.68082971 3.20513433 3.5925353 3.5925353 3.65354569 3.65354569 192 3.84132976 4.69915229 4.69915229 5.08365096] 193 1 ( 0.583 0.000 0.000) [-0.9961349 -0.37160031 0.4953986 0.4953986 ] [ 0.95615742 1.03219715 1.03219715 1.33890267 1.62343225 1.75581665 194 1.79619083 1.79619083 2.18204963 2.18204963 2.83502007 2.89291403 195 2.89291403 3.23399955 3.23399955 3.30738153 3.74890707 3.74890707 196 3.80000866 3.84141095 3.84141095 10.59253436] 197Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635362 198 CPU time for vj and vk 0.62 sec, wall time 0.09 sec 199Ewald components = 8.63915484117797e-26, -47.334679725158, 34.5590124922986 200E1 = (4.376479004685989+9.410929067282803e-15j) E_coul = (-2.241203950765477-1.6484849509751376e-13j) 201cycle= 1 E= -10.6403921789388 delta_E= 3.82 |g|= 0.281 |ddm|= 4.81 202 CPU time for cycle= 1 0.77 sec, wall time 0.10 sec 203HOMO = 0.288034489113 LUMO = 1.04377939892 204 Roothaan | alpha | beta 205 kpt 0 ( 0.083 0.000 0.000) 206 Highest 2-occ = 0.288034489113472 | 0.288034489113468 | 0.288034489113468 207 Lowest 0-occ = 1.04377939892096 | 1.04377939892096 | 1.04377939892096 208 kpt 1 ( 0.583 0.000 0.000) 209 Highest 2-occ = 0.170593073801419 | 0.170593073801417 | 0.170593073801418 210 Lowest 0-occ = 1.1393574503986 | 1.1393574503986 | 1.1393574503986 211 k-point Roothaan mo_energy 212 0 ( 0.083 0.000 0.000) [-0.6485972 0.26587784 0.26587784 0.28803449] [1.0437794 1.0437794 1.04797752 1.34306976 1.63544635 1.80028567 213 1.80028567 2.24877722 2.30336048 2.30336048 2.69067653 2.69067653 214 2.7528245 3.18473721 3.62593838 3.62593838 3.6912827 3.6912827 215 3.86181967 4.74632587 4.74632587 5.12334315] 216 1 ( 0.583 0.000 0.000) [-0.45722385 -0.16987228 0.17059307 0.17059307] [ 1.13935745 1.1562596 1.1562596 1.40271043 1.69388581 1.80685622 217 1.80932009 1.80932009 2.2169417 2.2169417 2.87223071 2.94198142 218 2.94198142 3.297706 3.297706 3.33860452 3.79115958 3.79115958 219 3.82990616 3.86611255 3.86611255 10.77393852] 220Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635362 221 CPU time for vj and vk 0.70 sec, wall time 0.09 sec 222Ewald components = 8.63915484117797e-26, -47.334679725158, 34.5590124922986 223E1 = (4.395064955196563-8.493856659685939e-15j) E_coul = (-2.270588313209461-8.176552696633616e-14j) 224cycle= 2 E= -10.6511905908722 delta_E= -0.0108 |g|= 0.0628 |ddm|= 1.79 225 CPU time for cycle= 2 0.87 sec, wall time 0.11 sec 226HOMO = 0.277175409104 LUMO = 1.0442704592 227 Roothaan | alpha | beta 228 kpt 0 ( 0.083 0.000 0.000) 229 Highest 2-occ = 0.27717540910405 | 0.280236805386599 | 0.280236805386599 230 Lowest 0-occ = 1.04427045919647 | 1.04410607164177 | 1.04410607164177 231 kpt 1 ( 0.583 0.000 0.000) 232 Highest 2-occ = 0.165650756641265 | 0.167051898110943 | 0.167051898110943 233 Lowest 0-occ = 1.13760661310424 | 1.13808451674889 | 1.13808451674888 234 k-point Roothaan mo_energy 235 0 ( 0.083 0.000 0.000) [-0.65039715 0.25947513 0.25947513 0.27717541] [1.04427046 1.04427046 1.04587114 1.34250018 1.63578952 1.7995095 236 1.7995095 2.24777056 2.30147414 2.30147414 2.68563418 2.68563418 237 2.74655873 3.18392082 3.6234473 3.6234473 3.69042538 3.69042538 238 3.86000441 4.74409362 4.74409363 5.12082301] 239 1 ( 0.583 0.000 0.000) [-0.46008919 -0.17617794 0.16565076 0.16565076] [ 1.13760661 1.15743778 1.15743778 1.40453907 1.69041856 1.80137266 240 1.80673482 1.80673482 2.21272485 2.21272485 2.86903499 2.93978386 241 2.93978386 3.29476424 3.29476424 3.33788541 3.78922064 3.78922064 242 3.82926282 3.86490706 3.86490706 10.75748503] 243Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635362 244 CPU time for vj and vk 0.68 sec, wall time 0.09 sec 245Ewald components = 8.63915484117797e-26, -47.334679725158, 34.5590124922986 246E1 = (4.393627052075816-1.3146276602038487e-14j) E_coul = (-2.270148058579396-5.131554632175489e-14j) 247cycle= 3 E= -10.6521882393629 delta_E= -0.000998 |g|= 0.0116 |ddm|= 0.452 248 CPU time for cycle= 3 0.84 sec, wall time 0.11 sec 249HOMO = 0.27980521456 LUMO = 1.04599524479 250 Roothaan | alpha | beta 251 kpt 0 ( 0.083 0.000 0.000) 252 Highest 2-occ = 0.279805214560414 | 0.279265025546851 | 0.279265025546851 253 Lowest 0-occ = 1.045995244789 | 1.04559055138511 | 1.04559055138511 254 kpt 1 ( 0.583 0.000 0.000) 255 Highest 2-occ = 0.167686153491991 | 0.167241724643524 | 0.167241724643523 256 Lowest 0-occ = 1.13850901441829 | 1.13830936229528 | 1.13830936229528 257 k-point Roothaan mo_energy 258 0 ( 0.083 0.000 0.000) [-0.64901973 0.26173766 0.26173766 0.27980521] [1.04599524 1.04599524 1.04733063 1.34443611 1.63541437 1.80040024 259 1.80040024 2.24878887 2.30254084 2.30254084 2.68783264 2.68783264 260 2.74909406 3.18350967 3.62452072 3.62452072 3.69137855 3.69137855 261 3.86079929 4.74533908 4.74533908 5.12237473] 262 1 ( 0.583 0.000 0.000) [-0.45742419 -0.17547073 0.16768615 0.16768615] [ 1.13850901 1.15872304 1.15872304 1.40463015 1.69169504 1.80352194 263 1.80862799 1.80862799 2.21354065 2.21354065 2.87084733 2.94134895 264 2.94134895 3.29632966 3.29632966 3.33827054 3.79036933 3.79036933 265 3.83004882 3.86544319 3.86544319 10.76346662] 266Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635362 267 CPU time for vj and vk 0.76 sec, wall time 0.10 sec 268Ewald components = 8.63915484117797e-26, -47.334679725158, 34.5590124922986 269E1 = (4.392254813604128-1.373581153332748e-14j) E_coul = (-2.268847872981434-4.531294230895183e-14j) 270cycle= 4 E= -10.6522602922366 delta_E= -7.21e-05 |g|= 0.00498 |ddm|= 0.0861 271 CPU time for cycle= 4 0.90 sec, wall time 0.12 sec 272HOMO = 0.279487783687 LUMO = 1.04589102248 273 Roothaan | alpha | beta 274 kpt 0 ( 0.083 0.000 0.000) 275 Highest 2-occ = 0.279487783686712 | 0.279497293901457 | 0.279497293901457 276 Lowest 0-occ = 1.0458910224765 | 1.04579364788514 | 1.04579364788514 277 kpt 1 ( 0.583 0.000 0.000) 278 Highest 2-occ = 0.16731269312105 | 0.167335406253735 | 0.167335406253735 279 Lowest 0-occ = 1.13821564646387 | 1.13827192570319 | 1.1382719257032 280 k-point Roothaan mo_energy 281 0 ( 0.083 0.000 0.000) [-0.64917364 0.2615002 0.2615002 0.27948778] [1.04589102 1.04589102 1.04718082 1.34422291 1.63536915 1.80036093 282 1.80036093 2.24875851 2.30240808 2.30240808 2.68763738 2.68763738 283 2.74889316 3.18349197 3.62445011 3.62445011 3.69130105 3.69130105 284 3.86067916 4.74522174 4.74522174 5.12230988] 285 1 ( 0.583 0.000 0.000) [-0.45697925 -0.17631361 0.16731269 0.16731269] [ 1.13821565 1.15883165 1.15883165 1.40461908 1.69145823 1.80333536 286 1.80880649 1.80880649 2.21308813 2.21308813 2.87094752 2.94131008 287 2.94131008 3.29606562 3.29606562 3.33808163 3.79025311 3.79025311 288 3.83007037 3.86537291 3.86537291 10.76273643] 289Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635362 290 CPU time for vj and vk 0.77 sec, wall time 0.11 sec 291Ewald components = 8.63915484117797e-26, -47.334679725158, 34.5590124922986 292E1 = (4.391715997900124-1.422299777953384e-14j) E_coul = (-2.2683260067980093-4.134728990396949e-14j) 293cycle= 5 E= -10.6522772417572 delta_E= -1.69e-05 |g|= 0.0012 |ddm|= 0.0545 294 CPU time for cycle= 5 0.92 sec, wall time 0.13 sec 295HOMO = 0.279620619407 LUMO = 1.045874447 296 Roothaan | alpha | beta 297 kpt 0 ( 0.083 0.000 0.000) 298 Highest 2-occ = 0.279620619407451 | 0.279573814823937 | 0.279573814823937 299 Lowest 0-occ = 1.04587444699643 | 1.04588254919728 | 1.04588254919728 300 kpt 1 ( 0.583 0.000 0.000) 301 Highest 2-occ = 0.167367109852867 | 0.167354323079068 | 0.167354323079068 302 Lowest 0-occ = 1.13823182761642 | 1.13823354765581 | 1.13823354765581 303 k-point Roothaan mo_energy 304 0 ( 0.083 0.000 0.000) [-0.64913651 0.26160983 0.26160983 0.27962062] [1.04587445 1.04587445 1.04720765 1.34425481 1.63535221 1.80036553 305 1.80036553 2.2487713 2.30244394 2.30244394 2.6877016 2.6877016 306 2.74897365 3.18348862 3.62449816 3.62449816 3.69131108 3.69131108 307 3.86069349 4.74525273 4.74525273 5.12236136] 308 1 ( 0.583 0.000 0.000) [-0.45684818 -0.17632237 0.16736711 0.16736711] [ 1.13823183 1.15884517 1.15884517 1.40458579 1.69146039 1.80344295 309 1.80888727 1.80888727 2.21311191 2.21311191 2.87104642 2.94134236 310 2.94134236 3.29608772 3.29608772 3.33804691 3.79027203 3.79027203 311 3.8300867 3.86538496 3.86538496 10.76290122] 312Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635362 313 CPU time for vj and vk 0.69 sec, wall time 0.10 sec 314Ewald components = 8.63915484117797e-26, -47.334679725158, 34.5590124922986 315E1 = (4.3916076017325265-1.421627572606443e-14j) E_coul = (-2.268218437681889-4.146202559887277e-14j) 316cycle= 6 E= -10.6522780688087 delta_E= -8.27e-07 |g|= 0.00023 |ddm|= 0.00529 317 CPU time for cycle= 6 0.86 sec, wall time 0.12 sec 318HOMO = 0.279588667659 LUMO = 1.04587808448 319 Roothaan | alpha | beta 320 kpt 0 ( 0.083 0.000 0.000) 321 Highest 2-occ = 0.279588667658942 | 0.279593781888416 | 0.279593781888416 322 Lowest 0-occ = 1.04587808448244 | 1.04587518804207 | 1.04587518804207 323 kpt 1 ( 0.583 0.000 0.000) 324 Highest 2-occ = 0.167354918741812 | 0.167355546563048 | 0.167355546563048 325 Lowest 0-occ = 1.13823617673623 | 1.1382334236874 | 1.1382334236874 326 k-point Roothaan mo_energy 327 0 ( 0.083 0.000 0.000) [-0.64913933 0.26160103 0.26160103 0.27958867] [1.04587808 1.04587808 1.04721636 1.34426261 1.63535065 1.80036272 328 1.80036272 2.24877932 2.30244936 2.30244936 2.68769897 2.68769897 329 2.7489678 3.18348621 3.62449699 3.62449699 3.69131258 3.69131258 330 3.86069289 4.74525195 4.74525195 5.12236099] 331 1 ( 0.583 0.000 0.000) [-0.45685246 -0.17633789 0.16735492 0.16735492] [ 1.13823618 1.15885806 1.15885806 1.40458509 1.69145527 1.80344045 332 1.80888671 1.80888671 2.21310499 2.21310499 2.87105064 2.94134126 333 2.94134126 3.29608824 3.29608824 3.33804616 3.79027134 3.79027134 334 3.83008913 3.86538627 3.86538627 10.7628871 ] 335Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635362 336 CPU time for vj and vk 0.71 sec, wall time 0.09 sec 337Ewald components = 8.63915484117797e-26, -47.334679725158, 34.5590124922986 338E1 = (4.391597369426815-1.4214324162153957e-14j) E_coul = (-2.2682082308805365-4.150287291572116e-14j) 339cycle= 7 E= -10.6522780943131 delta_E= -2.55e-08 |g|= 4.89e-05 |ddm|= 0.00137 340 CPU time for cycle= 7 0.84 sec, wall time 0.11 sec 341HOMO = 0.279594041739 LUMO = 1.04587511016 342 Roothaan | alpha | beta 343 kpt 0 ( 0.083 0.000 0.000) 344 Highest 2-occ = 0.279594041739021 | 0.279594041739022 | 0.279594041739022 345 Lowest 0-occ = 1.04587511015748 | 1.04587511015748 | 1.04587511015748 346 kpt 1 ( 0.583 0.000 0.000) 347 Highest 2-occ = 0.167354896082025 | 0.167354896082026 | 0.167354896082026 348 Lowest 0-occ = 1.13823564135109 | 1.1382356413511 | 1.1382356413511 349 k-point Roothaan mo_energy 350 0 ( 0.083 0.000 0.000) [-0.64913943 0.26160264 0.26160264 0.27959404] [1.04587511 1.04587511 1.04721258 1.34425968 1.63535089 1.80036216 351 1.80036216 2.24877775 2.30244852 2.30244852 2.68769815 2.68769815 352 2.7489668 3.18348682 3.62449658 3.62449658 3.69131192 3.69131192 353 3.86069262 4.74525143 4.74525143 5.12236001] 354 1 ( 0.583 0.000 0.000) [-0.45685306 -0.17633571 0.1673549 0.1673549 ] [ 1.13823564 1.15885678 1.15885678 1.4045849 1.69145442 1.8034394 355 1.80888704 1.80888704 2.21310438 2.21310438 2.87104947 2.94133999 356 2.94133999 3.29608657 3.29608657 3.33804551 3.79027085 3.79027085 357 3.83008796 3.86538613 3.86538613 10.76288496] 358Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635362 359 CPU time for vj and vk 0.74 sec, wall time 0.10 sec 360Ewald components = 8.63915484117797e-26, -47.334679725158, 34.5590124922986 361E1 = (4.391598685204556-1.4245874445373286e-14j) E_coul = (-2.2682095476601907-4.150388257899429e-14j) 362Extra cycle E= -10.652278095315 delta_E= -1e-09 |g|= 2.74e-05 |ddm|= 0.000248 363 CPU time for scf_cycle 331.32 sec, wall time 45.53 sec 364 CPU time for SCF 331.39 sec, wall time 45.54 sec 365converged SCF energy = -10.652278095315 366e_scf -10.652278095314976 367Using Python 3.x 368Wavefunction successfully saved to QMCPACK HDF5 Format 369Use: "convert4qmc -pyscf C_diamond-twist.h5" to generate QMCPACK input files 370n Kpts 2 371n active Mos per kpt 26 372n AOs per kpt 26 373n_atom per kpt 2 3740 0 0 8 1 0 3750 1 0 1 1 1 3760 2 1 7 1 2 3770 3 1 1 1 3 3780 4 2 1 1 4 3791 5 0 8 1 5 3801 6 0 1 1 6 3811 7 1 7 1 7 3821 8 1 1 1 8 3831 9 2 1 1 9 384num_elec per kpt 8 385Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635362 386Ewald components = 8.63915484117797e-26, -47.334679725158, 34.5590124922986 387nucl_repul -29.305929275914895 388using old get_j3ao_new 389n df fitting functions 98 390