1Discarded 6 diffused primitive functions, 0 contracted functions 2#INFO: **** input file is /home/abenali/Work/Development/QMCPACK-Benali/qmcpack/tests/solids/diamondC_2x1x1-Gaussian_pp_cplx_MSD/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 46e_scf=mf.kernel() 47 48ener = open('e_scf','w') 49ener.write('%s\n' % (e_scf)) 50print('e_scf',e_scf) 51ener.close() 52 53title="C_diamond-twist" 54from PyscfToQmcpack import savetoqmcpack 55savetoqmcpack(cell,mf,title=title,kmesh=kmesh,kpts=kpts,sp_twist=sp_twist) 56 57from MolPyscfToQPkpts import pyscf2QP 58pyscf2QP(cell,mf,kpts=kpts,int_threshold = 1E-15) 59#INFO: ******************** input file end ******************** 60 61 62System: ('Linux', 'abenali', '4.15.0-65-generic', '#74-Ubuntu SMP Tue Sep 17 17:06:04 UTC 2019', 'x86_64', 'x86_64') Threads 8 63Python 2.7.15+ (default, Oct 7 2019, 17:39:04) 64[GCC 7.4.0] 65numpy 1.14.0 scipy 1.0.0 66Date: Wed Oct 23 14:30:34 2019 67PySCF version 1.6.4 68PySCF path /home/abenali/Work/src/pyscf/pyscf 69GIT HEAD ref: refs/heads/master 70GIT master branch a75bcf7966f0e9c0a30c188cc2a7f0bdf268b5e8 71 72[CONFIG] conf_file None 73[INPUT] verbose = 5 74[INPUT] max_memory = 4000 75[INPUT] num. atoms = 2 76[INPUT] num. electrons = 8 77[INPUT] charge = 0 78[INPUT] spin (= nelec alpha-beta = 2S) = 0 79[INPUT] symmetry False subgroup None 80[INPUT] Mole.unit = B 81[INPUT] 1 C 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 82[INPUT] 2 C 0.892500004670 0.892500004670 0.892500004670 AA 1.686580575000 1.686580575000 1.686580575000 Bohr 83[INPUT] ---------------- BASIS SET ---------------- 84[INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... 85[INPUT] C 86[INPUT] 0 0 [8 /1 ] 13.073594 -0.000705 87 6.541187 0.015176 88 3.272791 -0.121499 89 1.637494 -0.033512 90 0.819297 0.180113 91 0.409924 0.380369 92 0.2051 0.397529 93 0.102619 0.169852 94[INPUT] 0 0 [1 /1 ] 0.127852 1 95[INPUT] 1 0 [7 /1 ] 7.480076 0.021931 96 3.741035 0.054425 97 1.871016 0.112024 98 0.935757 0.210979 99 0.468003 0.289868 100 0.234064 0.302667 101 0.117063 0.191634 102[INPUT] 1 0 [1 /1 ] 0.149161 1 103[INPUT] 2 0 [1 /1 ] 0.561161 1 104 105Ewald components = 8.63915484117797e-26, -47.334679725158, 34.559012492297 106nuclear repulsion = -12.7756672328609 107number of shells = 10 108number of NR pGTOs = 76 109number of NR cGTOs = 26 110basis = bfd-vdz 111ecp = bfd 112CPU time: 0.63 113lattice vectors a1 [3.373161150, 3.373161150, 0.000000000] 114 a2 [0.000000000, 3.373161150, 3.373161150] 115 a3 [3.373161150, 0.000000000, 3.373161150] 116dimension = 3 117low_dim_ft_type = None 118Cell volume = 76.7611 119exp_to_discard = 0.1 120rcut = 19.243077142883383 (nimgs = [5 5 5]) 121lattice sum = 911 cells 122precision = 1e-08 123pseudo = None 124ke_cutoff = 357.28958447816603 125 = [34 34 34] mesh (39304 PWs) 126ew_eta = 2.61119 127ew_cut = 2.673899610122948 (nimgs = [1 1 1]) 128 129 130******** <class 'pyscf.pbc.df.df.GDF'> ******** 131mesh = [7 7 7] (343 PWs) 132auxbasis = weigend 133eta = 0.2 134exp_to_discard = 0.1 135_cderi_to_save = df_ints.h5 136len(kpts) = 2 137num shells = 30, num cGTOs = 98 138Drop 0 primitive fitting functions 139make aux basis, num shells = 30, num cGTOs = 98 140auxcell.rcut 12.824463399809424 141Num uniq kpts 2 142 143 144******** <class 'pyscf.pbc.scf.krohf.KROHF'> ******** 145method = KROHF-ROHF-ROHF-KRHF-KSCF-RHF-SCF-RHF 146initial guess = minao 147damping factor = 0 148level_shift factor = 0 149DIIS = <class 'pyscf.scf.diis.CDIIS'> 150diis_start_cycle = 1 151diis_space = 8 152SCF conv_tol = 1e-07 153SCF conv_tol_grad = None 154SCF max_cycles = 200 155direct_scf = False 156chkfile to save SCF result = diamond-scf.chk 157max_memory 4000 MB (current use 165 MB) 158 159 160******** PBC SCF flags ******** 161N kpts = 2 162kpts = [[ 0.07761248 0.07761248 -0.07761248] 163 [ 0.54328733 0.54328733 -0.54328733]] 164Exchange divergence treatment (exxdiv) = ewald 165Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635355 166 madelung (= occupied orbital energy shift) = 0.46932435127466343 167 Total energy shift due to Ewald probe charge = -1/2 * Nelec*madelung = -1.8772974051 168DF object = <pyscf.pbc.df.df.GDF object at 0x14c7ab2d4a90> 169number of electrons per unit cell alpha = 8 beta = 8 170Set gradient conv threshold to 0.000316228 171Big error detected in the electron number of initial guess density matrix (Ne/cell = 9.45127)! 172 This can cause huge error in Fock matrix and lead to instability in SCF for low-dimensional systems. 173 DM is normalized wrt the number of electrons 8 174cond(S) = [ 64201.47547431 153064.29567311] 175Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635355 176 CPU time for vj and vk 1.17 sec, wall time 0.15 sec 177E1 = (3.1834696667846143-1.2098015944293622e-14j) E_coul = (-4.872051201044754-2.043653746859445e-17j) 178Ewald components = 8.63915484117797e-26, -47.334679725158, 34.559012492297 179init E= -14.4642487671211 180 CPU time for initialize scf 352.89 sec, wall time 45.31 sec 181HOMO = 0.612860052672 LUMO = 0.886343130095 182 Roothaan | alpha | beta 183 kpt 0 ( 0.083 0.000 0.000) 184 Highest 2-occ = 0.612860052671807 | 0.612860052671804 | 0.612860052671805 185 Lowest 0-occ = 0.8863431300946 | 0.886343130094599 | 0.886343130094599 186 kpt 1 ( 0.583 0.000 0.000) 187 Highest 2-occ = 0.495398598878647 | 0.495398598878645 | 0.495398598878645 188 Lowest 0-occ = 0.956157424483262 | 0.956157424483259 | 0.956157424483256 189 k-point Roothaan mo_energy 190 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 191 1.78032228 2.19003202 2.24949175 2.24949175 2.62342503 2.62342503 192 2.68082971 3.20513433 3.5925353 3.5925353 3.65354569 3.65354569 193 3.84132976 4.69915229 4.69915229 5.08365096] 194 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 195 1.79619083 1.79619083 2.18204963 2.18204963 2.83502007 2.89291403 196 2.89291403 3.23399955 3.23399955 3.30738153 3.74890707 3.74890707 197 3.80000866 3.84141095 3.84141095 10.59253435] 198Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635355 199 CPU time for vj and vk 0.93 sec, wall time 0.12 sec 200E1 = (4.3764790046634054+4.5056894413392223e-14j) E_coul = (-2.2412039507586594-8.175692111159205e-14j) 201Ewald components = 8.63915484117797e-26, -47.334679725158, 34.559012492297 202cycle= 1 E= -10.6403921789562 delta_E= 3.82 |g|= 0.281 |ddm|= 4.81 203 CPU time for cycle= 1 1.15 sec, wall time 0.15 sec 204HOMO = 0.288034489097 LUMO = 1.04377939886 205 Roothaan | alpha | beta 206 kpt 0 ( 0.083 0.000 0.000) 207 Highest 2-occ = 0.288034489097422 | 0.288034489097416 | 0.288034489097416 208 Lowest 0-occ = 1.0437793988626 | 1.0437793988626 | 1.0437793988626 209 kpt 1 ( 0.583 0.000 0.000) 210 Highest 2-occ = 0.170593073773853 | 0.170593073773857 | 0.170593073773857 211 Lowest 0-occ = 1.13935745040266 | 1.13935745040266 | 1.13935745040266 212 k-point Roothaan mo_energy 213 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 214 1.80028567 2.24877722 2.30336048 2.30336048 2.69067653 2.69067653 215 2.75282449 3.1847372 3.62593838 3.62593838 3.6912827 3.6912827 216 3.86181967 4.74632587 4.74632587 5.12334315] 217 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 218 1.80932009 1.80932009 2.2169417 2.2169417 2.87223071 2.94198142 219 2.94198142 3.297706 3.297706 3.33860452 3.79115958 3.79115958 220 3.82990616 3.86611255 3.86611255 10.77393851] 221Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635355 222 CPU time for vj and vk 0.81 sec, wall time 0.11 sec 223E1 = (4.395064955163102+7.677669264238851e-15j) E_coul = (-2.270588313185707-3.0861428592775936e-14j) 224Ewald components = 8.63915484117797e-26, -47.334679725158, 34.559012492297 225cycle= 2 E= -10.6511905908836 delta_E= -0.0108 |g|= 0.0628 |ddm|= 1.79 226 CPU time for cycle= 2 1.02 sec, wall time 0.13 sec 227HOMO = 0.277175409088 LUMO = 1.04427045918 228 Roothaan | alpha | beta 229 kpt 0 ( 0.083 0.000 0.000) 230 Highest 2-occ = 0.277175409088273 | 0.280236805372314 | 0.280236805372314 231 Lowest 0-occ = 1.04427045917727 | 1.04410607161181 | 1.04410607161181 232 kpt 1 ( 0.583 0.000 0.000) 233 Highest 2-occ = 0.165650756623935 | 0.167051898091518 | 0.167051898091518 234 Lowest 0-occ = 1.13760661312666 | 1.13808451676645 | 1.13808451676645 235 k-point Roothaan mo_energy 236 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 237 1.7995095 2.24777056 2.30147414 2.30147414 2.68563418 2.68563418 238 2.74655873 3.18392082 3.6234473 3.6234473 3.69042538 3.69042538 239 3.86000441 4.74409362 4.74409363 5.12082301] 240 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 241 1.80673482 1.80673482 2.21272485 2.21272485 2.86903499 2.93978386 242 2.93978386 3.29476424 3.29476424 3.33788541 3.78922064 3.78922064 243 3.82926282 3.86490706 3.86490706 10.75748503] 244Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635355 245 CPU time for vj and vk 0.89 sec, wall time 0.12 sec 246E1 = (4.393627052045363-3.4639717309825624e-15j) E_coul = (-2.2701480585593687-1.0328895941671967e-14j) 247Ewald components = 8.63915484117797e-26, -47.334679725158, 34.559012492297 248cycle= 3 E= -10.652188239375 delta_E= -0.000998 |g|= 0.0116 |ddm|= 0.452 249 CPU time for cycle= 3 1.04 sec, wall time 0.14 sec 250HOMO = 0.279805214546 LUMO = 1.04599524477 251 Roothaan | alpha | beta 252 kpt 0 ( 0.083 0.000 0.000) 253 Highest 2-occ = 0.27980521454557 | 0.279265025531613 | 0.279265025531613 254 Lowest 0-occ = 1.0459952447712 | 1.04559055136643 | 1.04559055136643 255 kpt 1 ( 0.583 0.000 0.000) 256 Highest 2-occ = 0.167686153474989 | 0.167241724626137 | 0.167241724626137 257 Lowest 0-occ = 1.1385090144396 | 1.13830936231662 | 1.13830936231662 258 k-point Roothaan mo_energy 259 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 260 1.80040024 2.24878887 2.30254084 2.30254084 2.68783264 2.68783264 261 2.74909406 3.18350967 3.62452072 3.62452072 3.69137855 3.69137855 262 3.86079929 4.74533908 4.74533908 5.12237473] 263 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 264 1.80862799 1.80862799 2.21354065 2.21354065 2.87084733 2.94134895 265 2.94134895 3.29632966 3.29632966 3.33827054 3.79036933 3.79036933 266 3.83004882 3.86544319 3.86544319 10.76346662] 267Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635355 268 CPU time for vj and vk 0.61 sec, wall time 0.08 sec 269E1 = (4.3922548135718-5.2487311372195755e-15j) E_coul = (-2.2688478729596717-5.937240174329339e-15j) 270Ewald components = 8.63915484117797e-26, -47.334679725158, 34.559012492297 271cycle= 4 E= -10.6522602922488 delta_E= -7.21e-05 |g|= 0.00498 |ddm|= 0.0861 272 CPU time for cycle= 4 0.77 sec, wall time 0.10 sec 273HOMO = 0.279487783672 LUMO = 1.04589102246 274 Roothaan | alpha | beta 275 kpt 0 ( 0.083 0.000 0.000) 276 Highest 2-occ = 0.279487783671759 | 0.279497293886466 | 0.279497293886467 277 Lowest 0-occ = 1.04589102246218 | 1.04579364786897 | 1.04579364786897 278 kpt 1 ( 0.583 0.000 0.000) 279 Highest 2-occ = 0.167312693104726 | 0.167335406236972 | 0.167335406236972 280 Lowest 0-occ = 1.13821564648636 | 1.13827192572515 | 1.13827192572515 281 k-point Roothaan mo_energy 282 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 283 1.80036093 2.24875851 2.30240808 2.30240808 2.68763738 2.68763738 284 2.74889316 3.18349197 3.62445011 3.62445011 3.69130105 3.69130105 285 3.86067916 4.74522174 4.74522174 5.12230988] 286 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 287 1.80880649 1.80880649 2.21308813 2.21308813 2.87094752 2.94131008 288 2.94131008 3.29606562 3.29606562 3.33808163 3.79025311 3.79025311 289 3.83007037 3.86537291 3.86537291 10.76273643] 290Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635355 291 CPU time for vj and vk 0.90 sec, wall time 0.11 sec 292E1 = (4.391715997866918-6.467103328550161e-15j) E_coul = (-2.268326006775405-3.1566749539822803e-15j) 293Ewald components = 8.63915484117797e-26, -47.334679725158, 34.559012492297 294cycle= 5 E= -10.6522772417694 delta_E= -1.69e-05 |g|= 0.0012 |ddm|= 0.0545 295 CPU time for cycle= 5 1.11 sec, wall time 0.14 sec 296HOMO = 0.279620619392 LUMO = 1.04587444698 297 Roothaan | alpha | beta 298 kpt 0 ( 0.083 0.000 0.000) 299 Highest 2-occ = 0.279620619392472 | 0.279573814808976 | 0.279573814808976 300 Lowest 0-occ = 1.04587444698208 | 1.04588254918284 | 1.04588254918284 301 kpt 1 ( 0.583 0.000 0.000) 302 Highest 2-occ = 0.167367109836409 | 0.167354323062652 | 0.167354323062652 303 Lowest 0-occ = 1.13823182763887 | 1.13823354767825 | 1.13823354767825 304 k-point Roothaan mo_energy 305 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 306 1.80036553 2.2487713 2.30244394 2.30244394 2.6877016 2.6877016 307 2.74897365 3.18348862 3.62449816 3.62449816 3.69131108 3.69131108 308 3.86069349 4.74525273 4.74525273 5.12236136] 309 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 310 1.80888727 1.80888727 2.21311191 2.21311191 2.87104642 2.94134236 311 2.94134236 3.29608772 3.29608772 3.33804691 3.79027203 3.79027203 312 3.8300867 3.86538496 3.86538496 10.76290122] 313Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635355 314 CPU time for vj and vk 1.07 sec, wall time 0.14 sec 315E1 = (4.39160760169918-6.460381275080751e-15j) E_coul = (-2.268218437659148-3.0942655664285834e-15j) 316Ewald components = 8.63915484117797e-26, -47.334679725158, 34.559012492297 317cycle= 6 E= -10.6522780688209 delta_E= -8.27e-07 |g|= 0.00023 |ddm|= 0.00529 318 CPU time for cycle= 6 1.43 sec, wall time 0.18 sec 319HOMO = 0.279588667644 LUMO = 1.04587808447 320 Roothaan | alpha | beta 321 kpt 0 ( 0.083 0.000 0.000) 322 Highest 2-occ = 0.279588667643991 | 0.279593781873463 | 0.279593781873463 323 Lowest 0-occ = 1.04587808446824 | 1.0458751880278 | 1.0458751880278 324 kpt 1 ( 0.583 0.000 0.000) 325 Highest 2-occ = 0.167354918725405 | 0.167355546546633 | 0.167355546546633 326 Lowest 0-occ = 1.13823617675878 | 1.13823342370991 | 1.13823342370991 327 k-point Roothaan mo_energy 328 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 329 1.80036272 2.24877932 2.30244936 2.30244936 2.68769897 2.68769897 330 2.7489678 3.18348621 3.62449699 3.62449699 3.69131258 3.69131258 331 3.86069289 4.74525195 4.74525195 5.12236099] 332 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 333 1.80888671 1.80888671 2.21310499 2.21310499 2.87105064 2.94134126 334 2.94134126 3.29608824 3.29608824 3.33804616 3.79027134 3.79027134 335 3.83008913 3.86538627 3.86538627 10.76288709] 336Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635355 337 CPU time for vj and vk 0.83 sec, wall time 0.11 sec 338E1 = (4.391597369393417-6.455068684435572e-15j) E_coul = (-2.2682082308577414-3.1076825683130915e-15j) 339Ewald components = 8.63915484117797e-26, -47.334679725158, 34.559012492297 340cycle= 7 E= -10.6522780943253 delta_E= -2.55e-08 |g|= 4.89e-05 |ddm|= 0.00137 341 CPU time for cycle= 7 1.19 sec, wall time 0.15 sec 342HOMO = 0.279594041724 LUMO = 1.04587511014 343 Roothaan | alpha | beta 344 kpt 0 ( 0.083 0.000 0.000) 345 Highest 2-occ = 0.279594041724071 | 0.279594041724074 | 0.279594041724074 346 Lowest 0-occ = 1.04587511014327 | 1.04587511014327 | 1.04587511014327 347 kpt 1 ( 0.583 0.000 0.000) 348 Highest 2-occ = 0.167354896065608 | 0.167354896065607 | 0.167354896065607 349 Lowest 0-occ = 1.13823564137363 | 1.13823564137363 | 1.13823564137363 350 k-point Roothaan mo_energy 351 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 352 1.80036216 2.24877775 2.30244852 2.30244852 2.68769815 2.68769815 353 2.7489668 3.18348682 3.62449658 3.62449658 3.69131192 3.69131192 354 3.86069262 4.74525143 4.74525143 5.12236001] 355 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 356 1.80888704 1.80888704 2.21310438 2.21310438 2.87104947 2.94133999 357 2.94133999 3.29608657 3.29608657 3.33804551 3.79027085 3.79027085 358 3.83008796 3.86538613 3.86538613 10.76288496] 359Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635355 360 CPU time for vj and vk 0.93 sec, wall time 0.12 sec 361E1 = (4.391598685171159-6.452900280090601e-15j) E_coul = (-2.268209547637399-3.2825643787350034e-15j) 362Ewald components = 8.63915484117797e-26, -47.334679725158, 34.559012492297 363Extra cycle E= -10.6522780953272 delta_E= -1e-09 |g|= 2.74e-05 |ddm|= 0.000248 364 CPU time for scf_cycle 361.73 sec, wall time 46.44 sec 365 CPU time for SCF 361.85 sec, wall time 46.46 sec 366converged SCF energy = -10.6522780953272 367('e_scf', -10.652278095327187) 368Using Python 2.x 369Wavefunction successfully saved to QMCPACK HDF5 Format 370Use: "convert4qmc -pyscf C_diamond-twist.h5" to generate QMCPACK input files 371('n_atom per kpt', 2) 372('num_elec per kpt', 8) 373('n Kpts', 2) 374('n active Mos per kpt', 26) 375('n AOs per kpt', 26) 376('n df fitting functions', 98) 377Ewald components = 1.16914688656015e-69, -1.47470687199088, 1.24004469635355 378Ewald components = 8.63915484117797e-26, -47.334679725158, 34.559012492297 379('nucl_repul', -29.3059292759192) 380