Program PWSCF v.6.5 starts on 6Feb2020 at 14: 2:17 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 64 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 64 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 IMPORTANT: XC functional enforced from input : Exchange-correlation= SCAN0 ( 0 0 0 0 0 263 267) Any further DFT definition will be discarded Please, verify this is what you really want EXX fraction changed: 0.10 gamma-point specific algorithms are used Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 8* 8 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 411 411 101 50424 50424 6298 Max 414 414 104 50438 50438 6316 Sum 26405 26405 6589 3227499 3227499 403583 bravais-lattice index = 1 lattice parameter (alat) = 23.5170 a.u. unit-cell volume = 13006.0601 (a.u.)^3 number of atoms/cell = 192 number of atomic types = 2 number of electrons = 512.00 number of Kohn-Sham states= 260 kinetic-energy cutoff = 150.0000 Ry charge density cutoff = 600.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation= SCAN0 ( 0 0 0 0 0 263 267) EXX-fraction = 0.10 celldm(1)= 23.517000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for O read from file: ./O_HSCV_PBE-1.0.UPF MD5 check sum: a5a52169c71ea0405bad903be39234ff Pseudo is Norm-conserving, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 2208 points, 1 beta functions with: l(1) = 0 PseudoPot. # 2 for H read from file: ./H_HSCV_PBE-1.0.UPF MD5 check sum: 31544ba92ee05a06ae1d082ec2460d19 Pseudo is Norm-conserving, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 2537 points, 0 beta functions with: atomic species valence mass pseudopotential O 6.00 15.99940 O ( 1.00) H 1.00 2.01410 H ( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 O tau( 1) = ( 0.6254879 0.0011099 0.7362419 ) 2 O tau( 2) = ( -0.1246277 1.0315942 0.6889016 ) 3 O tau( 3) = ( 0.0256527 0.6624952 0.9291619 ) 4 O tau( 4) = ( 1.1277034 1.0961432 0.0772122 ) 5 O tau( 5) = ( 0.4565378 0.7808692 0.6842284 ) 6 O tau( 6) = ( 0.0929005 0.7237828 1.1075520 ) 7 O tau( 7) = ( 0.9060552 0.3182213 0.3716239 ) 8 O tau( 8) = ( 1.1378194 0.7330654 0.7514351 ) 9 O tau( 9) = ( 1.1570779 0.2171433 0.6297359 ) 10 O tau( 10) = ( 0.5042778 0.5304631 0.5204363 ) 11 O tau( 11) = ( 0.4004648 0.7394396 0.4731003 ) 12 O tau( 12) = ( -0.0658996 -0.0633593 0.4992899 ) 13 O tau( 13) = ( 0.2687248 -0.0321651 0.1687754 ) 14 O tau( 14) = ( 1.1952162 0.8734150 0.3434473 ) 15 O tau( 15) = ( 0.6706808 0.0632462 0.2366195 ) 16 O tau( 16) = ( 0.4114058 0.6182124 0.1149590 ) 17 O tau( 17) = ( 0.7794064 0.2524378 0.6724965 ) 18 O tau( 18) = ( 0.1320823 1.0279628 0.4882425 ) 19 O tau( 19) = ( 0.5465153 0.2634503 1.0949696 ) 20 O tau( 20) = ( -0.2293596 -0.2610001 0.3872956 ) 21 O tau( 21) = ( 0.4991240 0.8566186 0.3317298 ) 22 O tau( 22) = ( 0.6706255 0.8342135 0.2185338 ) 23 O tau( 23) = ( 0.2033112 0.2097160 0.3260765 ) 24 O tau( 24) = ( -0.3965229 0.3295986 0.8103925 ) 25 O tau( 25) = ( 0.9133180 0.5187907 1.2678615 ) 26 O tau( 26) = ( 0.6485989 0.3605936 0.2475886 ) 27 O tau( 27) = ( 0.1401680 0.3355900 0.0306377 ) 28 O tau( 28) = ( 0.7493856 0.2952864 -0.0179122 ) 29 O tau( 29) = ( 0.2985989 1.1108942 -0.0549645 ) 30 O tau( 30) = ( -0.0323748 0.7543862 0.5995960 ) 31 O tau( 31) = ( 0.6561721 0.5460858 0.3484122 ) 32 O tau( 32) = ( 0.7000340 1.0992474 0.4662542 ) 33 O tau( 33) = ( 0.6262533 0.5270060 0.7069524 ) 34 O tau( 34) = ( 1.0516095 1.1365310 -0.2016307 ) 35 O tau( 35) = ( 0.3660701 0.4338989 1.0218395 ) 36 O tau( 36) = ( -0.3353132 0.8757537 -0.4392525 ) 37 O tau( 37) = ( 0.7257728 0.3589076 0.5025811 ) 38 O tau( 38) = ( 0.3632296 0.3470583 0.5499383 ) 39 O tau( 39) = ( 0.5360845 1.2390228 0.4196373 ) 40 O tau( 40) = ( -0.2209317 1.0764128 0.0314085 ) 41 O tau( 41) = ( 0.2940311 0.4256198 0.8166645 ) 42 O tau( 42) = ( 0.8157886 0.1979917 0.2253587 ) 43 O tau( 43) = ( 0.6628737 -0.0987031 -0.0627729 ) 44 O tau( 44) = ( 0.4259684 0.1251189 0.6210316 ) 45 O tau( 45) = ( 0.7881192 0.4967640 0.0970141 ) 46 O tau( 46) = ( 0.3145240 -0.1161628 -0.1432721 ) 47 O tau( 47) = ( 0.8444997 -0.2095004 0.8713909 ) 48 O tau( 48) = ( 0.9934473 0.7915891 0.2850882 ) 49 O tau( 49) = ( 0.4324404 0.5959944 -0.1870881 ) 50 O tau( 50) = ( 0.2782302 0.7927159 0.0545788 ) 51 O tau( 51) = ( 1.1089637 0.3546979 1.4753327 ) 52 O tau( 52) = ( 0.3886427 0.2991980 1.2844283 ) 53 O tau( 53) = ( 0.0126477 0.5660543 0.4491262 ) 54 O tau( 54) = ( 0.1293698 0.5152315 0.6681507 ) 55 O tau( 55) = ( 1.1151422 0.5028873 1.1985712 ) 56 O tau( 56) = ( -0.0382619 0.9657779 1.0055832 ) 57 O tau( 57) = ( -0.0461917 0.4717183 0.9255007 ) 58 O tau( 58) = ( 0.2647774 0.9761747 0.6692733 ) 59 O tau( 59) = ( 0.6207977 -0.3449960 1.0971552 ) 60 O tau( 60) = ( 0.3419922 0.5175618 0.2954973 ) 61 O tau( 61) = ( 0.4467024 0.0538130 0.2843330 ) 62 O tau( 62) = ( 0.8320449 0.6185780 0.7382107 ) 63 O tau( 63) = ( -0.0221754 0.3911179 -0.2585564 ) 64 O tau( 64) = ( -0.6087639 0.2439108 0.7872518 ) 65 H tau( 65) = ( 0.6258919 -0.0262779 0.8062168 ) 66 H tau( 66) = ( -0.1179151 1.0260322 0.6163966 ) 67 H tau( 67) = ( 0.0059801 0.5850066 0.9241995 ) 68 H tau( 68) = ( 1.0669261 1.0632436 0.0441302 ) 69 H tau( 69) = ( 0.4799507 0.7094060 0.6950291 ) 70 H tau( 70) = ( 1.0484968 0.6953438 1.0476379 ) 71 H tau( 71) = ( 0.9757282 0.3162202 0.4024927 ) 72 H tau( 72) = ( 1.1886465 0.7389973 0.6925543 ) 73 H tau( 73) = ( 1.2294851 0.2306804 0.6554067 ) 74 H tau( 74) = ( 0.4665646 0.4659523 0.5114811 ) 75 H tau( 75) = ( 0.4229881 0.6645065 0.4880172 ) 76 H tau( 76) = ( 0.9251393 -0.0914258 0.4268699 ) 77 H tau( 77) = ( 0.3316299 0.0035230 0.1938585 ) 78 H tau( 78) = ( 1.2561254 0.8306459 0.3589629 ) 79 H tau( 79) = ( 0.7365480 1.1043841 0.2518336 ) 80 H tau( 80) = ( 0.4088999 0.5627759 0.0620015 ) 81 H tau( 81) = ( 0.8001446 0.1772756 0.6863290 ) 82 H tau( 82) = ( 1.1580941 1.0865246 0.4453842 ) 83 H tau( 83) = ( 0.6124463 0.2695535 1.0608071 ) 84 H tau( 84) = ( -0.1548412 -0.2781311 0.3866263 ) 85 H tau( 85) = ( 0.4669005 0.9286856 0.3357299 ) 86 H tau( 86) = ( 0.6118935 0.8388527 0.2601671 ) 87 H tau( 87) = ( 0.2747914 0.2489693 0.3191432 ) 88 H tau( 88) = ( -0.4656164 0.3020785 0.8358294 ) 89 H tau( 89) = ( 0.9462687 0.5629757 0.3212650 ) 90 H tau( 90) = ( 0.7134839 0.3292031 0.2177395 ) 91 H tau( 91) = ( 0.1454063 0.2542514 0.0453876 ) 92 H tau( 92) = ( 0.7676362 0.3432109 0.0376941 ) 93 H tau( 93) = ( 0.3132011 1.0364162 -0.0600383 ) 94 H tau( 94) = ( -0.0633508 0.8252498 0.5817111 ) 95 H tau( 95) = ( 0.6174640 0.5857422 0.2972131 ) 96 H tau( 96) = ( 0.7750521 1.0896670 0.4689501 ) 97 H tau( 97) = ( 0.6118595 0.5234256 0.6317472 ) 98 H tau( 98) = ( 0.9870562 1.1094782 0.7595357 ) 99 H tau( 99) = ( 0.3973249 0.3648782 1.0388315 ) 100 H tau( 100) = ( 0.7108262 0.8262576 -0.4801335 ) 101 H tau( 101) = ( 0.6758090 0.3383893 0.4539525 ) 102 H tau( 102) = ( 0.3046889 0.3714760 0.5048603 ) 103 H tau( 103) = ( 0.5929328 1.1866862 0.4353319 ) 104 H tau( 104) = ( -0.2692474 1.0897138 0.0933401 ) 105 H tau( 105) = ( 0.3297823 0.3589693 0.8086703 ) 106 H tau( 106) = ( 0.8739295 0.1931305 0.1767547 ) 107 H tau( 107) = ( 0.6317600 -0.1242114 0.0005906 ) 108 H tau( 108) = ( 0.3775035 0.0672858 0.6420802 ) 109 H tau( 109) = ( 0.8314326 0.5020368 0.0327496 ) 110 H tau( 110) = ( 0.3218604 -0.1479445 -0.0703874 ) 111 H tau( 111) = ( 0.9001828 -0.2291653 0.9215078 ) 112 H tau( 112) = ( 1.0674746 0.8081473 0.3029795 ) 113 H tau( 113) = ( 0.4646043 0.6037632 -0.1206506 ) 114 H tau( 114) = ( 0.2055228 0.7665178 0.0587851 ) 115 H tau( 115) = ( 1.1342858 0.3003967 1.4160225 ) 116 H tau( 116) = ( 0.3729366 0.3768984 0.2797108 ) 117 H tau( 117) = ( 0.0154633 0.6339712 0.4856784 ) 118 H tau( 118) = ( 0.1670230 0.4810818 0.7233703 ) 119 H tau( 119) = ( 1.0622231 0.4854403 1.2505422 ) 120 H tau( 120) = ( -0.1021614 0.9568482 1.0477569 ) 121 H tau( 121) = ( 1.0073649 0.4394438 0.9735085 ) 122 H tau( 122) = ( 0.2151988 0.9851214 0.6104180 ) 123 H tau( 123) = ( 0.6343071 -0.2785538 1.1468640 ) 124 H tau( 124) = ( 0.2718795 0.5083174 0.2676557 ) 125 H tau( 125) = ( 0.4418463 0.1207356 0.3269762 ) 126 H tau( 126) = ( 0.8625335 0.5489221 0.7587320 ) 127 H tau( 127) = ( 0.0224296 0.4278097 -0.3136744 ) 128 H tau( 128) = ( 0.3572394 0.1938262 0.8423481 ) 129 H tau( 129) = ( 0.6417825 -0.0579355 0.6932092 ) 130 H tau( 130) = ( -0.1851490 0.9905473 0.7153761 ) 131 H tau( 131) = ( 0.0906944 1.6814220 0.8975465 ) 132 H tau( 132) = ( 1.1658843 1.0431603 0.1160680 ) 133 H tau( 133) = ( 0.4326317 0.8142280 0.7489221 ) 134 H tau( 134) = ( 1.0876175 0.6706935 1.1637879 ) 135 H tau( 135) = ( 0.8573330 0.3398384 0.4337373 ) 136 H tau( 136) = ( 1.0653187 0.7441510 0.7177233 ) 137 H tau( 137) = ( 1.1226900 0.1794323 0.6879279 ) 138 H tau( 138) = ( 0.5544330 0.5349960 0.4647404 ) 139 H tau( 139) = ( 0.3925883 0.7704171 0.5475316 ) 140 H tau( 140) = ( 0.0096397 0.9648977 0.4969682 ) 141 H tau( 141) = ( 0.2874746 -0.0866960 0.1184722 ) 142 H tau( 142) = ( 1.2214696 0.9133563 0.2797636 ) 143 H tau( 143) = ( 0.6879662 -0.0099580 0.2457324 ) 144 H tau( 144) = ( 0.4883659 0.6429009 0.1128201 ) 145 H tau( 145) = ( 0.7195518 0.2623358 0.7253689 ) 146 H tau( 146) = ( 0.1661870 0.9681507 0.4450780 ) 147 H tau( 147) = ( 0.5118893 0.2034426 1.0662967 ) 148 H tau( 148) = ( -0.2699749 -0.3289731 0.3795914 ) 149 H tau( 149) = ( 0.4653272 0.8073776 0.3852745 ) 150 H tau( 150) = ( 0.7269635 0.8108602 0.2679062 ) 151 H tau( 151) = ( 0.1730276 0.2107054 0.2585687 ) 152 H tau( 152) = ( -0.3461139 0.3173003 0.8714334 ) 153 H tau( 153) = ( 0.8876302 0.4524004 1.3135306 ) 154 H tau( 154) = ( 0.5883063 0.3289680 0.2151614 ) 155 H tau( 155) = ( 0.2141221 0.3506038 0.0066605 ) 156 H tau( 156) = ( 0.7822256 0.2311154 -0.0017877 ) 157 H tau( 157) = ( 0.2260752 1.1089765 -0.0242607 ) 158 H tau( 158) = ( -0.0817277 0.7108092 1.6420930 ) 159 H tau( 159) = ( 0.6527788 0.4713696 0.3199991 ) 160 H tau( 160) = ( 0.6773823 1.0392525 0.5086193 ) 161 H tau( 161) = ( 0.6114555 0.4542671 0.7303440 ) 162 H tau( 162) = ( 1.0247906 1.2004890 0.8356508 ) 163 H tau( 163) = ( 0.3508947 0.4372241 0.9453459 ) 164 H tau( 164) = ( -0.4047089 -0.1565536 0.5512650 ) 165 H tau( 165) = ( 0.7301739 0.3070324 0.5598758 ) 166 H tau( 166) = ( 0.3439401 0.3439754 0.6297614 ) 167 H tau( 167) = ( 0.5016669 1.2399668 0.4889527 ) 168 H tau( 168) = ( -0.2611549 1.0242761 -0.0112922 ) 169 H tau( 169) = ( 0.3428686 0.4835438 0.7990773 ) 170 H tau( 170) = ( 0.8472764 0.2525871 0.2755496 ) 171 H tau( 171) = ( 0.7135647 -0.1434294 -0.0922635 ) 172 H tau( 172) = ( 0.4965089 0.0979764 0.6504359 ) 173 H tau( 173) = ( 0.8399711 0.5070205 0.1497130 ) 174 H tau( 174) = ( 1.2603648 -0.1606238 -0.1749930 ) 175 H tau( 175) = ( 0.8418846 -0.2803776 0.8288642 ) 176 H tau( 176) = ( 0.9932602 0.7919122 0.2100706 ) 177 H tau( 177) = ( 0.4907726 0.5669261 -0.2303929 ) 178 H tau( 178) = ( 0.3211137 0.7299230 0.0711081 ) 179 H tau( 179) = ( 0.1231883 0.3099094 0.5367011 ) 180 H tau( 180) = ( 0.4494026 0.2811753 0.3333448 ) 181 H tau( 181) = ( 0.0587707 0.5142195 0.4759663 ) 182 H tau( 182) = ( 0.1195884 0.5866352 0.7018922 ) 183 H tau( 183) = ( 1.1303993 0.4396904 1.1531913 ) 184 H tau( 184) = ( -0.0587392 0.9589276 0.9335119 ) 185 H tau( 185) = ( -0.0416851 0.4243020 0.8627248 ) 186 H tau( 186) = ( 0.2299171 0.9875239 0.7353617 ) 187 H tau( 187) = ( 0.6892291 -0.3829494 1.0923715 ) 188 H tau( 188) = ( 0.3779657 0.5556534 0.2419522 ) 189 H tau( 189) = ( 0.5233491 0.0521597 0.2638887 ) 190 H tau( 190) = ( 0.7575456 0.5960412 0.7221627 ) 191 H tau( 191) = ( -0.0736259 0.3472105 0.7020921 ) 192 H tau( 192) = ( -0.5904707 0.1965004 0.7247693 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 1613750 G-vectors FFT dimensions: ( 192, 192, 192) Estimated max dynamical RAM per process > 147.04 MB Estimated total dynamical RAM > 9.19 GB Initial potential from superposition of free atoms starting charge 511.99874, renormalised to 512.00000 Starting wfcs are 384 randomized atomic wfcs total cpu time spent up to now is 21.4 secs Self-consistent Calculation iteration # 1 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 46.9 secs total energy = -2195.02281493 Ry Harris-Foulkes estimate = -2207.93190950 Ry estimated scf accuracy < 1128.49286563 Ry iteration # 2 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 70.5 secs total energy = -2198.33394656 Ry Harris-Foulkes estimate = -2203.10353385 Ry estimated scf accuracy < 43.99646769 Ry iteration # 3 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.59E-03, avg # of iterations = 2.0 total cpu time spent up to now is 89.4 secs total energy = -2200.62732781 Ry Harris-Foulkes estimate = -2202.01921935 Ry estimated scf accuracy < 35.30069305 Ry iteration # 4 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.89E-03, avg # of iterations = 1.0 total cpu time spent up to now is 107.1 secs total energy = -2201.21757808 Ry Harris-Foulkes estimate = -2201.24372051 Ry estimated scf accuracy < 2.02632986 Ry iteration # 5 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.96E-04, avg # of iterations = 1.0 total cpu time spent up to now is 124.9 secs total energy = -2201.24322321 Ry Harris-Foulkes estimate = -2201.24771203 Ry estimated scf accuracy < 0.36142130 Ry iteration # 6 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.06E-05, avg # of iterations = 10.0 total cpu time spent up to now is 145.4 secs total energy = -2201.24872993 Ry Harris-Foulkes estimate = -2201.24922286 Ry estimated scf accuracy < 0.04981254 Ry iteration # 7 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.73E-06, avg # of iterations = 11.0 total cpu time spent up to now is 166.1 secs total energy = -2201.24999587 Ry Harris-Foulkes estimate = -2201.25007285 Ry estimated scf accuracy < 0.00691734 Ry iteration # 8 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.35E-06, avg # of iterations = 20.0 total cpu time spent up to now is 190.0 secs total energy = -2201.25036278 Ry Harris-Foulkes estimate = -2201.25036699 Ry estimated scf accuracy < 0.00058800 Ry iteration # 9 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 2.0 total cpu time spent up to now is 212.5 secs total energy = -2201.25039705 Ry Harris-Foulkes estimate = -2201.25044821 Ry estimated scf accuracy < 0.00224606 Ry iteration # 10 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 1.0 total cpu time spent up to now is 230.3 secs total energy = -2201.25040496 Ry Harris-Foulkes estimate = -2201.25041113 Ry estimated scf accuracy < 0.00030687 Ry iteration # 11 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.99E-08, avg # of iterations = 1.0 total cpu time spent up to now is 248.0 secs total energy = -2201.25040786 Ry Harris-Foulkes estimate = -2201.25040919 Ry estimated scf accuracy < 0.00004328 Ry iteration # 12 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.45E-09, avg # of iterations = 2.0 total cpu time spent up to now is 266.1 secs total energy = -2201.25040856 Ry Harris-Foulkes estimate = -2201.25040874 Ry estimated scf accuracy < 0.00000734 Ry iteration # 13 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.43E-09, avg # of iterations = 2.0 total cpu time spent up to now is 284.2 secs total energy = -2201.25040864 Ry Harris-Foulkes estimate = -2201.25040879 Ry estimated scf accuracy < 0.00000540 Ry iteration # 14 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 1.0 total cpu time spent up to now is 302.0 secs total energy = -2201.25040870 Ry Harris-Foulkes estimate = -2201.25040874 Ry estimated scf accuracy < 0.00000118 Ry iteration # 15 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.31E-10, avg # of iterations = 1.0 total cpu time spent up to now is 319.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (201792 PWs) bands (ev): -23.9451 -23.8612 -23.8445 -23.7958 -23.6233 -23.6047 -23.5833 -23.5700 -23.5302 -23.4212 -23.3954 -23.3657 -23.3491 -23.2952 -23.2639 -23.2458 -23.2290 -23.2148 -23.1994 -23.1785 -23.1646 -23.1503 -23.1078 -23.0793 -23.0515 -23.0306 -23.0049 -22.9930 -22.9684 -22.9428 -22.9228 -22.9154 -22.9058 -22.8663 -22.8563 -22.8281 -22.8039 -22.7886 -22.7250 -22.7038 -22.6731 -22.6536 -22.6130 -22.6073 -22.5872 -22.5659 -22.5597 -22.5338 -22.5187 -22.4775 -22.4246 -22.3997 -22.3565 -22.3283 -22.3122 -22.2766 -22.2125 -22.0816 -22.0129 -21.9112 -21.8859 -21.8240 -21.7819 -21.4981 -10.9383 -10.8646 -10.6356 -10.6059 -10.5403 -10.4671 -10.3652 -10.3489 -10.3217 -10.2013 -10.1627 -10.1427 -10.1197 -10.1006 -10.0766 -10.0587 -10.0411 -10.0266 -10.0030 -9.9652 -9.9605 -9.9337 -9.8746 -9.8605 -9.8495 -9.8327 -9.8216 -9.8009 -9.7850 -9.7731 -9.7463 -9.7266 -9.7143 -9.6635 -9.6507 -9.6067 -9.5742 -9.5686 -9.5101 -9.4920 -9.4826 -9.4430 -9.4319 -9.4155 -9.4056 -9.3842 -9.3252 -9.3176 -9.2759 -9.2431 -9.2361 -9.1979 -9.1880 -9.1570 -9.1066 -9.0483 -9.0252 -8.9870 -8.9816 -8.7740 -8.7720 -8.6935 -8.6169 -8.5782 -7.4039 -7.3578 -7.3402 -7.2920 -7.2409 -7.1919 -7.1411 -7.0830 -7.0525 -7.0048 -6.8933 -6.8617 -6.8452 -6.7814 -6.7658 -6.6997 -6.6467 -6.6095 -6.5934 -6.5517 -6.5200 -6.5128 -6.4897 -6.4146 -6.3926 -6.3621 -6.3444 -6.2748 -6.2195 -6.1927 -6.1830 -6.1406 -6.0761 -6.0018 -5.9988 -5.9395 -5.9210 -5.8691 -5.8275 -5.8162 -5.7883 -5.7681 -5.7388 -5.6646 -5.6178 -5.5818 -5.5501 -5.5122 -5.4991 -5.4482 -5.4245 -5.3646 -5.3378 -5.2901 -5.2865 -5.2209 -5.1472 -5.1268 -4.9836 -4.9365 -4.7966 -4.6209 -4.5885 -4.5678 -4.5377 -4.5290 -4.4399 -4.3584 -4.3415 -4.3169 -4.3031 -4.2787 -4.2555 -4.2500 -4.2372 -4.2061 -4.1688 -4.1404 -4.1335 -4.1172 -4.0941 -4.0736 -4.0667 -4.0541 -4.0354 -4.0047 -3.9913 -3.9777 -3.9719 -3.9342 -3.8986 -3.8853 -3.8685 -3.8591 -3.8487 -3.8210 -3.8047 -3.8002 -3.7810 -3.7538 -3.7520 -3.7388 -3.7137 -3.7083 -3.6911 -3.6663 -3.6564 -3.6219 -3.5674 -3.5492 -3.5219 -3.4772 -3.4626 -3.4407 -3.4220 -3.4040 -3.3906 -3.3478 -3.3317 -3.2982 -3.2744 -3.2186 -3.1914 -3.1724 -3.0654 -2.9274 -2.8741 -2.8441 1.9623 3.1168 3.1994 3.3819 highest occupied, lowest unoccupied level (ev): -2.8441 1.9623 ! total energy = -2201.25040870 Ry Harris-Foulkes estimate = -2201.25040873 Ry estimated scf accuracy < 0.00000051 Ry The total energy is the sum of the following terms: one-electron contribution = -1864.32687507 Ry hartree contribution = 1103.23747961 Ry xc contribution = -544.93714670 Ry ewald contribution = -895.22386653 Ry convergence has been achieved in 15 iterations Writing meta-gga kinetic term Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00748796 0.09863673 -0.02277347 atom 2 type 1 force = -0.00510735 0.04020736 0.15764033 atom 3 type 1 force = -0.08908307 0.00047741 0.03661486 atom 4 type 1 force = -0.01203146 0.10063154 -0.02847120 atom 5 type 1 force = 0.00071678 0.04738763 -0.07272879 atom 6 type 1 force = -0.02704143 0.01016209 0.01232751 atom 7 type 1 force = -0.08463314 0.02558529 0.02806610 atom 8 type 1 force = -0.02286252 0.00312862 -0.01364839 atom 9 type 1 force = 0.03660135 0.01264172 -0.01982539 atom 10 type 1 force = -0.01740623 0.07035087 0.06882996 atom 11 type 1 force = -0.00978224 -0.01026529 0.05689881 atom 12 type 1 force = 0.01719516 0.01416815 -0.01553196 atom 13 type 1 force = -0.05258961 0.03731831 0.03331828 atom 14 type 1 force = -0.02388565 0.02289288 0.00101910 atom 15 type 1 force = -0.02803931 0.03261812 -0.02458952 atom 16 type 1 force = 0.03260432 0.06585428 0.01711698 atom 17 type 1 force = -0.02028319 -0.02261293 0.06188311 atom 18 type 1 force = 0.02197387 -0.06803959 -0.01274424 atom 19 type 1 force = -0.06612349 0.04759674 0.04567461 atom 20 type 1 force = -0.04778123 0.00483239 0.00715470 atom 21 type 1 force = -0.00451520 -0.01279726 0.00383244 atom 22 type 1 force = 0.17142735 -0.00872765 -0.12667403 atom 23 type 1 force = 0.04243331 0.01182696 0.10806275 atom 24 type 1 force = 0.02545294 -0.01702920 0.02751200 atom 25 type 1 force = -0.05869768 -0.10565617 0.01801233 atom 26 type 1 force = 0.07120689 0.03775716 0.06370518 atom 27 type 1 force = 0.02958157 -0.08942866 0.00836352 atom 28 type 1 force = -0.06080053 0.06615288 -0.06510256 atom 29 type 1 force = -0.00053409 0.04027658 -0.00572877 atom 30 type 1 force = 0.01313465 -0.01619676 0.01963135 atom 31 type 1 force = 0.00984491 -0.01572964 0.05019599 atom 32 type 1 force = -0.03487457 0.01127251 0.00044128 atom 33 type 1 force = 0.00357050 0.02152856 0.03639512 atom 34 type 1 force = -0.04796157 0.00259810 0.00049917 atom 35 type 1 force = -0.00966276 -0.00300294 0.01533744 atom 36 type 1 force = 0.02834275 -0.01553272 -0.00942407 atom 37 type 1 force = 0.12004368 0.07546273 0.06202917 atom 38 type 1 force = 0.02074148 -0.00266393 0.07200085 atom 39 type 1 force = 0.01581663 -0.02375645 0.02714433 atom 40 type 1 force = -0.01920541 0.01777471 0.01812183 atom 41 type 1 force = -0.06672593 0.06146652 0.01442582 atom 42 type 1 force = 0.01235710 0.06545805 0.02245957 atom 43 type 1 force = -0.06854632 0.13317007 -0.01668287 atom 44 type 1 force = 0.08429727 -0.02278084 0.02397776 atom 45 type 1 force = -0.07013165 -0.02120610 -0.08776401 atom 46 type 1 force = 0.03724536 0.00864897 0.03333909 atom 47 type 1 force = -0.00762559 -0.05278116 -0.03428667 atom 48 type 1 force = -0.02879876 0.00649123 0.09892844 atom 49 type 1 force = -0.03601487 -0.01668151 -0.08490536 atom 50 type 1 force = 0.05551198 0.02837298 -0.03517766 atom 51 type 1 force = 0.01910432 -0.04755718 -0.11098358 atom 52 type 1 force = -0.01530112 -0.01215708 -0.00925672 atom 53 type 1 force = -0.08203016 0.06118833 -0.06163164 atom 54 type 1 force = -0.04040499 0.06631415 -0.03925248 atom 55 type 1 force = 0.07526139 -0.00026326 -0.04271410 atom 56 type 1 force = 0.05582686 -0.01130412 0.05370295 atom 57 type 1 force = 0.01706312 -0.00894556 0.05711841 atom 58 type 1 force = 0.05462610 -0.01737494 -0.04278451 atom 59 type 1 force = 0.00688632 0.07840895 0.04223860 atom 60 type 1 force = 0.00508312 -0.05863246 0.09493399 atom 61 type 1 force = 0.00832637 0.03176293 0.00738981 atom 62 type 1 force = -0.00715156 -0.03406132 -0.00191689 atom 63 type 1 force = -0.02199103 -0.01933634 -0.03687539 atom 64 type 1 force = -0.01354834 -0.03602174 0.05142476 atom 65 type 2 force = -0.00873485 -0.02378968 0.07846507 atom 66 type 2 force = 0.00378717 -0.03546793 -0.13869785 atom 67 type 2 force = 0.00999359 0.00501686 -0.01843215 atom 68 type 2 force = -0.04022251 -0.03097342 -0.01362012 atom 69 type 2 force = 0.00169947 -0.02699661 0.03223687 atom 70 type 2 force = 0.01099466 -0.00156070 -0.00418715 atom 71 type 2 force = 0.05801451 0.00683741 0.02508189 atom 72 type 2 force = -0.00769817 0.00464375 0.00019241 atom 73 type 2 force = -0.00841557 -0.00713338 -0.00414411 atom 74 type 2 force = -0.04353055 -0.06505424 -0.00475857 atom 75 type 2 force = -0.00811286 0.01554570 -0.01035239 atom 76 type 2 force = -0.00266448 -0.00334933 0.00063636 atom 77 type 2 force = 0.04261459 0.02386435 0.01436614 atom 78 type 2 force = 0.03492199 -0.03973250 0.02208451 atom 79 type 2 force = -0.01604192 0.00247442 0.00458656 atom 80 type 2 force = -0.00744752 -0.04416672 -0.01084747 atom 81 type 2 force = 0.00068221 0.01089117 -0.01246249 atom 82 type 2 force = -0.00151717 0.04305672 -0.00357555 atom 83 type 2 force = 0.08467056 0.00472111 -0.05427973 atom 84 type 2 force = 0.03290130 -0.01448070 -0.00585430 atom 85 type 2 force = 0.00007043 -0.01559011 0.00516132 atom 86 type 2 force = -0.17265620 0.01784519 0.11969612 atom 87 type 2 force = -0.00730064 -0.01571975 -0.01021614 atom 88 type 2 force = -0.00009462 -0.00340679 -0.01777054 atom 89 type 2 force = 0.01658048 0.02203972 0.03626688 atom 90 type 2 force = -0.02020985 -0.00440199 -0.00056569 atom 91 type 2 force = -0.01810002 0.07430441 -0.00821321 atom 92 type 2 force = 0.01580661 0.05962423 0.04121274 atom 93 type 2 force = 0.01781319 -0.04647034 -0.01952236 atom 94 type 2 force = 0.00367521 -0.01396602 0.00091385 atom 95 type 2 force = -0.03265219 0.02663797 -0.05096131 atom 96 type 2 force = 0.05601263 0.00906636 -0.01077989 atom 97 type 2 force = -0.01795056 0.00286880 -0.04591144 atom 98 type 2 force = 0.02212202 0.00025204 0.02013614 atom 99 type 2 force = 0.01575431 0.00184925 -0.00091921 atom 100 type 2 force = -0.00207697 0.01499528 0.00088434 atom 101 type 2 force = -0.10768130 -0.04923016 -0.09618908 atom 102 type 2 force = -0.01884315 0.00311584 0.02487974 atom 103 type 2 force = 0.01463348 -0.00276683 -0.02707312 atom 104 type 2 force = 0.00909499 -0.01531579 -0.01085806 atom 105 type 2 force = 0.03613402 -0.05904522 -0.02349972 atom 106 type 2 force = 0.03015862 -0.02427739 -0.04170129 atom 107 type 2 force = -0.01255684 -0.04218839 0.04980338 atom 108 type 2 force = -0.02622455 -0.01881090 -0.00446978 atom 109 type 2 force = 0.00174616 -0.00145209 -0.02059358 atom 110 type 2 force = -0.01471066 -0.00001751 -0.01502385 atom 111 type 2 force = 0.01310896 0.00557117 0.01117923 atom 112 type 2 force = 0.01185347 0.00462924 0.00593674 atom 113 type 2 force = 0.03740999 0.01480917 0.09265555 atom 114 type 2 force = -0.04791731 -0.01225157 0.02006677 atom 115 type 2 force = -0.01227849 0.05947687 0.04636038 atom 116 type 2 force = 0.02351641 0.00332333 0.01796943 atom 117 type 2 force = 0.01382281 0.00194352 0.02335594 atom 118 type 2 force = 0.05576158 -0.05320859 0.05436568 atom 119 type 2 force = -0.03942573 -0.01779008 0.01567447 atom 120 type 2 force = -0.01499433 0.01153149 -0.00091082 atom 121 type 2 force = -0.00939464 0.00105659 -0.00044400 atom 122 type 2 force = -0.02253566 0.02025116 -0.00534050 atom 123 type 2 force = 0.00666571 -0.05561040 -0.05047462 atom 124 type 2 force = -0.05886649 0.00503284 -0.01758744 atom 125 type 2 force = 0.00115205 -0.03022927 -0.01835603 atom 126 type 2 force = 0.00922960 0.01853618 -0.00443894 atom 127 type 2 force = 0.00120284 0.00535744 0.02264681 atom 128 type 2 force = 0.01454225 0.02490478 -0.02946616 atom 129 type 2 force = 0.01212642 -0.06754749 -0.06001907 atom 130 type 2 force = -0.00248022 -0.00004205 -0.01413742 atom 131 type 2 force = 0.06583554 0.00246479 -0.04535948 atom 132 type 2 force = 0.03918163 -0.04675958 0.03500045 atom 133 type 2 force = -0.01427364 -0.00028538 0.03568359 atom 134 type 2 force = 0.01319186 -0.01737616 0.00199105 atom 135 type 2 force = 0.00711916 -0.01745430 -0.03647209 atom 136 type 2 force = 0.03701330 0.01082393 -0.00016651 atom 137 type 2 force = -0.01931807 -0.00842620 0.03106304 atom 138 type 2 force = 0.05990842 0.00151911 -0.07314754 atom 139 type 2 force = 0.01552524 -0.01666793 -0.04025042 atom 140 type 2 force = -0.02296738 0.00560563 0.00070742 atom 141 type 2 force = 0.01436713 -0.05754262 -0.02796084 atom 142 type 2 force = -0.00772373 0.00445227 -0.01341473 atom 143 type 2 force = 0.01012048 -0.06073798 0.00208906 atom 144 type 2 force = -0.02686130 -0.02185282 -0.00149799 atom 145 type 2 force = 0.02317999 0.00554829 -0.02957960 atom 146 type 2 force = -0.02243814 0.00919714 0.01176378 atom 147 type 2 force = -0.03068350 -0.05945950 -0.01936391 atom 148 type 2 force = 0.02823655 0.00403918 0.00372267 atom 149 type 2 force = 0.00128024 0.02080718 -0.00895030 atom 150 type 2 force = 0.00246216 -0.00989128 0.00604782 atom 151 type 2 force = -0.03899452 -0.00289445 -0.09495796 atom 152 type 2 force = -0.01658557 0.01369594 -0.01575184 atom 153 type 2 force = 0.04070484 0.08047442 -0.05373970 atom 154 type 2 force = -0.04784069 -0.03766600 -0.03400841 atom 155 type 2 force = -0.02125058 0.01336666 0.00799352 atom 156 type 2 force = 0.04515986 -0.11690158 0.01747679 atom 157 type 2 force = -0.00462565 0.01098837 0.00975804 atom 158 type 2 force = -0.01385309 0.00857144 -0.00645567 atom 159 type 2 force = 0.00875561 0.00715865 -0.00987172 atom 160 type 2 force = -0.02367434 -0.03269686 0.01230022 atom 161 type 2 force = 0.01056629 -0.02179104 0.02134421 atom 162 type 2 force = 0.01310378 -0.01416238 -0.01282592 atom 163 type 2 force = -0.00955816 -0.01379879 -0.01572113 atom 164 type 2 force = -0.02501603 -0.00139427 0.00300580 atom 165 type 2 force = 0.00126593 -0.02265846 0.01511137 atom 166 type 2 force = 0.00182413 0.01728791 -0.09644761 atom 167 type 2 force = -0.03302569 0.01274233 0.01176516 atom 168 type 2 force = -0.00327401 -0.00387247 -0.00201838 atom 169 type 2 force = 0.01542391 0.01447302 -0.00298165 atom 170 type 2 force = -0.00910346 -0.02335697 0.01945208 atom 171 type 2 force = 0.09448162 -0.09866256 -0.02409008 atom 172 type 2 force = -0.04173171 0.01047102 -0.02344293 atom 173 type 2 force = 0.06416136 0.02222259 0.09711410 atom 174 type 2 force = -0.02153935 -0.01162238 -0.01011151 atom 175 type 2 force = -0.00877746 0.05715226 0.02010602 atom 176 type 2 force = 0.00410851 -0.00112600 -0.07555885 atom 177 type 2 force = 0.01711127 -0.00377293 -0.00878199 atom 178 type 2 force = 0.02339706 -0.01751229 0.01493056 atom 179 type 2 force = -0.00160079 -0.01731140 0.04508172 atom 180 type 2 force = -0.01655046 0.02804343 -0.01288481 atom 181 type 2 force = 0.06518129 -0.05416376 0.04623405 atom 182 type 2 force = -0.00187782 -0.01407793 -0.01938499 atom 183 type 2 force = -0.01570632 0.01600521 0.01574204 atom 184 type 2 force = -0.02143354 -0.00692240 -0.05732820 atom 185 type 2 force = 0.00046767 0.00655914 -0.02851571 atom 186 type 2 force = -0.02914744 0.01085032 0.04081644 atom 187 type 2 force = -0.00349680 -0.01234604 0.00691317 atom 188 type 2 force = 0.04073675 0.04942167 -0.07302513 atom 189 type 2 force = -0.00405883 0.01369250 0.00032364 atom 190 type 2 force = 0.00240250 0.00709504 0.00135697 atom 191 type 2 force = -0.00405743 -0.00048710 0.00676158 atom 192 type 2 force = -0.00578431 0.00701224 -0.00404299 Total force = 0.938141 Total SCF correction = 0.000178 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 17.70 0.00012626 0.00000731 0.00001526 18.57 1.08 2.24 0.00000731 0.00007005 -0.00000148 1.08 10.30 -0.22 0.00001526 -0.00000148 0.00016475 2.24 -0.22 24.24 Writing output data file ./out/water.save/ Writing meta-gga kinetic term init_run : 19.32s CPU 20.55s WALL ( 1 calls) electrons : 292.15s CPU 300.26s WALL ( 1 calls) forces : 6.45s CPU 6.45s WALL ( 1 calls) stress : 8.74s CPU 8.83s WALL ( 1 calls) Called by init_run: wfcinit : 9.86s CPU 10.31s WALL ( 1 calls) potinit : 3.17s CPU 3.23s WALL ( 1 calls) hinit0 : 3.74s CPU 4.45s WALL ( 1 calls) Called by electrons: c_bands : 228.66s CPU 234.11s WALL ( 15 calls) sum_band : 49.74s CPU 50.75s WALL ( 15 calls) v_of_rho : 12.96s CPU 13.09s WALL ( 16 calls) mix_rho : 0.99s CPU 1.01s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.71s CPU 0.72s WALL ( 31 calls) regterg : 228.24s CPU 233.69s WALL ( 15 calls) Called by sum_band: Called by *egterg: h_psi : 207.03s CPU 212.26s WALL ( 76 calls) g_psi : 0.36s CPU 0.36s WALL ( 60 calls) rdiaghg : 15.49s CPU 15.96s WALL ( 75 calls) Called by h_psi: h_psi:calbec : 0.64s CPU 0.71s WALL ( 76 calls) vloc_psi : 51.04s CPU 52.27s WALL ( 76 calls) add_vuspsi : 0.44s CPU 0.46s WALL ( 76 calls) h_psi_meta : 154.66s CPU 158.56s WALL ( 76 calls) General routines calbec : 0.73s CPU 0.80s WALL ( 81 calls) fft : 2.82s CPU 3.68s WALL ( 164 calls) ffts : 0.40s CPU 0.40s WALL ( 30 calls) fftw : 220.24s CPU 225.65s WALL ( 43982 calls) interpolate : 0.01s CPU 0.01s WALL ( 16 calls) Parallel routines fft_scatt_xy : 37.81s CPU 38.71s WALL ( 44176 calls) fft_scatt_yz : 93.73s CPU 96.58s WALL ( 44176 calls) PWSCF : 5m29.87s CPU 6m 3.60s WALL This run was terminated on: 14: 8:20 6Feb2020 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=