Program PWSCF v.6.8 starts on 15Mar2022 at 15:34:43 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); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); 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 & OpenMP), running on 40 processor cores Number of MPI processes: 40 Threads/MPI process: 1 MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 40 185454 MiB available memory on the printing compute node when the environment starts Waiting for input... Reading input from standard input Warning: card &CELL ignored Warning: card CELL_FACTOR = 3.0D0 ignored Warning: card CELL_DOFREE = 'IBRAV' ignored Warning: card / ignored 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) = 4 gamma-point specific algorithms are used Message from routine setup: the system is metallic, specify occupations Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 620 206 50 160320 30842 3838 Max 622 208 52 160354 30872 3872 Sum 24833 8293 2077 6413291 1234315 154323 Using Slab Decomposition bravais-lattice index = 6 lattice parameter (alat) = 20.0177 a.u. unit-cell volume = 17434.7432 (a.u.)^3 number of atoms/cell = 192 number of atomic types = 4 number of electrons = 1545.00 number of Kohn-Sham states= 1580 kinetic-energy cutoff = 65.0000 Ry charge density cutoff = 780.0000 Ry scf convergence threshold = 1.0E-06 mixing beta = 0.2000 number of iterations used = 8 plain mixing Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 20.017743 celldm(2)= 0.000000 celldm(3)= 2.173553 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 2.173553 ) 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 0.460076 ) PseudoPot. # 1 for Ca read from file: ./Ca.upf MD5 check sum: f3c397ed2500c2577bb589918889db9d Pseudo is Norm-conserving + core correction, Zval = 10.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1766 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 PseudoPot. # 2 for Cu read from file: ./Cu.upf MD5 check sum: 7f5fe0db89eee63c5ae357c22d652ab4 Pseudo is Norm-conserving + core correction, Zval = 19.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1492 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 PseudoPot. # 3 for W read from file: ./W.upf MD5 check sum: 78353e80ad977d4244a69a637aa42d4a Pseudo is Norm-conserving + core correction, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1396 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 l(7) = 3 l(8) = 3 PseudoPot. # 4 for O read from file: ./O.upf MD5 check sum: e18be9c5aaf52efa78a89d3a8389769f Pseudo is Norm-conserving + core correction, Zval = 6.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 936 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 atomic species valence mass pseudopotential Ca 10.00 40.08000 Ca( 1.00) Cu 19.00 63.55000 Cu( 1.00) W 14.00 183.84000 W ( 1.00) O 6.00 16.00000 O ( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 Ca tau( 1) = ( 0.4999984 0.1250032 0.6792362 ) 2 Ca tau( 2) = ( 0.4999984 0.1250032 1.7660126 ) 3 Ca tau( 3) = ( 0.4999984 0.6250032 0.6792362 ) 4 Ca tau( 4) = ( 0.4999984 0.6250032 1.7660126 ) 5 Ca tau( 5) = ( 0.9999984 0.1250032 0.6792362 ) 6 Ca tau( 6) = ( 0.9999984 0.1250032 1.7660126 ) 7 Ca tau( 7) = ( 0.9999984 0.6250032 0.6792362 ) 8 Ca tau( 8) = ( 0.9999984 0.6250032 1.7660126 ) 9 Ca tau( 9) = ( 0.0000016 0.3749968 0.4075403 ) 10 Ca tau( 10) = ( 0.0000016 0.3749968 1.4943168 ) 11 Ca tau( 11) = ( 0.0000016 0.8749968 0.4075403 ) 12 Ca tau( 12) = ( 0.0000016 0.8749968 1.4943168 ) 13 Ca tau( 13) = ( 0.5000016 0.3749968 0.4075403 ) 14 Ca tau( 14) = ( 0.5000016 0.3749968 1.4943168 ) 15 Ca tau( 15) = ( 0.5000016 0.8749968 0.4075403 ) 16 Ca tau( 16) = ( 0.5000016 0.8749968 1.4943168 ) 17 Ca tau( 17) = ( 0.2499996 0.3750048 0.1358460 ) 18 Cu tau( 18) = ( 0.2499996 0.3750048 1.2226224 ) 19 Ca tau( 19) = ( 0.2499996 0.8750048 0.1358460 ) 20 Ca tau( 20) = ( 0.2499996 0.8750048 1.2226224 ) 21 Ca tau( 21) = ( 0.7499996 0.3750048 0.1358460 ) 22 Ca tau( 22) = ( 0.7499996 0.3750048 1.2226224 ) 23 Ca tau( 23) = ( 0.7499996 0.8750048 0.1358460 ) 24 Ca tau( 24) = ( 0.7499996 0.8750048 1.2226224 ) 25 Ca tau( 25) = ( 0.2500004 0.1249952 0.9509305 ) 26 Ca tau( 26) = ( 0.2500004 0.1249952 2.0377070 ) 27 Ca tau( 27) = ( 0.2500004 0.6249952 0.9509305 ) 28 Ca tau( 28) = ( 0.2500004 0.6249952 2.0377070 ) 29 Ca tau( 29) = ( 0.7500004 0.1249952 0.9509305 ) 30 Ca tau( 30) = ( 0.7500004 0.1249952 2.0377070 ) 31 Ca tau( 31) = ( 0.7500004 0.6249952 0.9509305 ) 32 Ca tau( 32) = ( 0.7500004 0.6249952 2.0377070 ) 33 W tau( 33) = ( 0.4999974 0.1250312 0.1358784 ) 34 W tau( 34) = ( 0.4999974 0.1250312 1.2226549 ) 35 W tau( 35) = ( 0.4999974 0.6250312 0.1358784 ) 36 W tau( 36) = ( 0.4999974 0.6250312 1.2226549 ) 37 W tau( 37) = ( 0.9999974 0.1250312 0.1358784 ) 38 W tau( 38) = ( 0.9999974 0.1250312 1.2226549 ) 39 W tau( 39) = ( 0.9999974 0.6250312 0.1358784 ) 40 W tau( 40) = ( 0.9999974 0.6250312 1.2226549 ) 41 W tau( 41) = ( 0.0000026 0.3749688 0.9508981 ) 42 W tau( 42) = ( 0.0000026 0.3749688 2.0376746 ) 43 W tau( 43) = ( 0.0000026 0.8749688 0.9508981 ) 44 W tau( 44) = ( 0.0000026 0.8749688 2.0376746 ) 45 W tau( 45) = ( 0.5000026 0.3749688 0.9508981 ) 46 W tau( 46) = ( 0.5000026 0.3749688 2.0376746 ) 47 W tau( 47) = ( 0.5000026 0.8749688 0.9508981 ) 48 W tau( 48) = ( 0.5000026 0.8749688 2.0376746 ) 49 W tau( 49) = ( 0.2499933 0.3750047 0.6792091 ) 50 W tau( 50) = ( 0.2499933 0.3750047 1.7659856 ) 51 W tau( 51) = ( 0.2499933 0.8750046 0.6792091 ) 52 W tau( 52) = ( 0.2499933 0.8750046 1.7659856 ) 53 W tau( 53) = ( 0.7499933 0.3750047 0.6792091 ) 54 W tau( 54) = ( 0.7499933 0.3750047 1.7659856 ) 55 W tau( 55) = ( 0.7499933 0.8750046 0.6792091 ) 56 W tau( 56) = ( 0.7499933 0.8750046 1.7659856 ) 57 W tau( 57) = ( 0.2500067 0.1249953 0.4075675 ) 58 W tau( 58) = ( 0.2500067 0.1249953 1.4943440 ) 59 W tau( 59) = ( 0.2500067 0.6249953 0.4075675 ) 60 W tau( 60) = ( 0.2500067 0.6249953 1.4943440 ) 61 W tau( 61) = ( 0.7500067 0.1249953 0.4075675 ) 62 W tau( 62) = ( 0.7500067 0.1249953 1.4943440 ) 63 W tau( 63) = ( 0.7500067 0.6249953 0.4075675 ) 64 W tau( 64) = ( 0.7500067 0.6249953 1.4943440 ) 65 O tau( 65) = ( 0.0747682 0.0035339 0.2281396 ) 66 O tau( 66) = ( 0.0747682 0.0035339 1.3149160 ) 67 O tau( 67) = ( 0.0747682 0.5035339 0.2281396 ) 68 O tau( 68) = ( 0.0747682 0.5035339 1.3149160 ) 69 O tau( 69) = ( 0.5747682 0.0035339 0.2281396 ) 70 O tau( 70) = ( 0.5747682 0.0035339 1.3149160 ) 71 O tau( 71) = ( 0.5747682 0.5035339 0.2281396 ) 72 O tau( 72) = ( 0.5747682 0.5035339 1.3149160 ) 73 O tau( 73) = ( 0.4252318 0.4964661 0.8586370 ) 74 O tau( 74) = ( 0.4252318 0.4964661 1.9454135 ) 75 O tau( 75) = ( 0.4252318 0.9964661 0.8586370 ) 76 O tau( 76) = ( 0.4252318 0.9964661 1.9454135 ) 77 O tau( 77) = ( 0.9252318 0.4964661 0.8586370 ) 78 O tau( 78) = ( 0.9252318 0.4964661 1.9454135 ) 79 O tau( 79) = ( 0.9252318 0.9964661 0.8586370 ) 80 O tau( 80) = ( 0.9252318 0.9964661 1.9454135 ) 81 O tau( 81) = ( 0.1752356 0.4964629 0.7715043 ) 82 O tau( 82) = ( 0.1752356 0.4964629 1.8582808 ) 83 O tau( 83) = ( 0.1752356 0.9964629 0.7715043 ) 84 O tau( 84) = ( 0.1752356 0.9964629 1.8582808 ) 85 O tau( 85) = ( 0.6752356 0.4964629 0.7715043 ) 86 O tau( 86) = ( 0.6752356 0.4964629 1.8582808 ) 87 O tau( 87) = ( 0.6752356 0.9964629 0.7715043 ) 88 O tau( 88) = ( 0.6752356 0.9964629 1.8582808 ) 89 O tau( 89) = ( 0.3247644 0.0035371 0.3152721 ) 90 O tau( 90) = ( 0.3247644 0.0035371 1.4020487 ) 91 O tau( 91) = ( 0.3247644 0.5035371 0.3152721 ) 92 O tau( 92) = ( 0.3247644 0.5035371 1.4020487 ) 93 O tau( 93) = ( 0.8247644 0.0035371 0.3152721 ) 94 O tau( 94) = ( 0.8247644 0.0035371 1.4020487 ) 95 O tau( 95) = ( 0.8247644 0.5035371 0.3152721 ) 96 O tau( 96) = ( 0.8247644 0.5035371 1.4020487 ) 97 O tau( 97) = ( 0.3714850 0.1997721 0.4998407 ) 98 O tau( 98) = ( 0.3714850 0.1997721 1.5866173 ) 99 O tau( 99) = ( 0.3714850 0.6997721 0.4998407 ) 100 O tau( 100) = ( 0.3714850 0.6997721 1.5866173 ) 101 O tau( 101) = ( 0.8714850 0.1997721 0.4998407 ) 102 O tau( 102) = ( 0.8714850 0.1997721 1.5866173 ) 103 O tau( 103) = ( 0.8714850 0.6997721 0.4998407 ) 104 O tau( 104) = ( 0.8714850 0.6997721 1.5866173 ) 105 O tau( 105) = ( 0.1285150 0.3002279 0.5869358 ) 106 O tau( 106) = ( 0.1285150 0.3002279 1.6737122 ) 107 O tau( 107) = ( 0.1285150 0.8002279 0.5869358 ) 108 O tau( 108) = ( 0.1285150 0.8002279 1.6737122 ) 109 O tau( 109) = ( 0.6285150 0.3002279 0.5869358 ) 110 O tau( 110) = ( 0.6285150 0.3002279 1.6737122 ) 111 O tau( 111) = ( 0.6285150 0.8002279 0.5869358 ) 112 O tau( 112) = ( 0.6285150 0.8002279 1.6737122 ) 113 O tau( 113) = ( 0.3785385 0.3002318 1.0432131 ) 114 O tau( 114) = ( 0.3785385 0.3002318 2.1299896 ) 115 O tau( 115) = ( 0.3785385 0.8002318 1.0432131 ) 116 O tau( 116) = ( 0.3785385 0.8002318 2.1299896 ) 117 O tau( 117) = ( 0.8785385 0.3002318 1.0432131 ) 118 O tau( 118) = ( 0.8785385 0.3002318 2.1299896 ) 119 O tau( 119) = ( 0.8785385 0.8002318 1.0432131 ) 120 O tau( 120) = ( 0.8785385 0.8002318 2.1299896 ) 121 O tau( 121) = ( 0.1214615 0.1997682 0.0435634 ) 122 O tau( 122) = ( 0.1214615 0.1997682 1.1303399 ) 123 O tau( 123) = ( 0.1214615 0.6997682 0.0435634 ) 124 O tau( 124) = ( 0.1214615 0.6997682 1.1303399 ) 125 O tau( 125) = ( 0.6214615 0.1997682 0.0435634 ) 126 O tau( 126) = ( 0.6214615 0.1997682 1.1303399 ) 127 O tau( 127) = ( 0.6214615 0.6997682 0.0435634 ) 128 O tau( 128) = ( 0.6214615 0.6997682 1.1303399 ) 129 O tau( 129) = ( 0.3247681 0.2535450 0.7715194 ) 130 O tau( 130) = ( 0.3247681 0.2535450 1.8582959 ) 131 O tau( 131) = ( 0.3247681 0.7535449 0.7715194 ) 132 O tau( 132) = ( 0.3247681 0.7535449 1.8582959 ) 133 O tau( 133) = ( 0.8247681 0.2535450 0.7715194 ) 134 O tau( 134) = ( 0.8247681 0.2535450 1.8582959 ) 135 O tau( 135) = ( 0.8247681 0.7535449 0.7715194 ) 136 O tau( 136) = ( 0.8247681 0.7535449 1.8582959 ) 137 O tau( 137) = ( 0.1752319 0.2464551 0.3152571 ) 138 O tau( 138) = ( 0.1752319 0.2464551 1.4020336 ) 139 O tau( 139) = ( 0.1752319 0.7464551 0.3152571 ) 140 O tau( 140) = ( 0.1752319 0.7464551 1.4020336 ) 141 O tau( 141) = ( 0.6752319 0.2464551 0.3152571 ) 142 O tau( 142) = ( 0.6752319 0.2464551 1.4020336 ) 143 O tau( 143) = ( 0.6752319 0.7464551 0.3152571 ) 144 O tau( 144) = ( 0.6752319 0.7464551 1.4020336 ) 145 O tau( 145) = ( 0.4252234 0.2464946 0.2281538 ) 146 O tau( 146) = ( 0.4252234 0.2464946 1.3149303 ) 147 O tau( 147) = ( 0.4252234 0.7464946 0.2281538 ) 148 O tau( 148) = ( 0.4252234 0.7464946 1.3149303 ) 149 O tau( 149) = ( 0.9252234 0.2464946 0.2281538 ) 150 O tau( 150) = ( 0.9252234 0.2464946 1.3149303 ) 151 O tau( 151) = ( 0.9252234 0.7464946 0.2281538 ) 152 O tau( 152) = ( 0.9252234 0.7464946 1.3149303 ) 153 O tau( 153) = ( 0.0747766 0.2535054 0.8586228 ) 154 O tau( 154) = ( 0.0747766 0.2535054 1.9453993 ) 155 O tau( 155) = ( 0.0747766 0.7535055 0.8586228 ) 156 O tau( 156) = ( 0.0747766 0.7535055 1.9453993 ) 157 O tau( 157) = ( 0.5747766 0.2535054 0.8586228 ) 158 O tau( 158) = ( 0.5747766 0.2535054 1.9453993 ) 159 O tau( 159) = ( 0.5747766 0.7535055 0.8586228 ) 160 O tau( 160) = ( 0.5747766 0.7535055 1.9453993 ) 161 O tau( 161) = ( 0.1214691 0.4497462 1.0431825 ) 162 O tau( 162) = ( 0.1214691 0.4497462 2.1299590 ) 163 O tau( 163) = ( 0.1214691 0.9497463 1.0431825 ) 164 O tau( 164) = ( 0.1214691 0.9497463 2.1299590 ) 165 O tau( 165) = ( 0.6214691 0.4497462 1.0431825 ) 166 O tau( 166) = ( 0.6214691 0.4497462 2.1299590 ) 167 O tau( 167) = ( 0.6214691 0.9497463 1.0431825 ) 168 O tau( 168) = ( 0.6214691 0.9497463 2.1299590 ) 169 O tau( 169) = ( 0.3785309 0.0502538 0.0435940 ) 170 O tau( 170) = ( 0.3785309 0.0502538 1.1303705 ) 171 O tau( 171) = ( 0.3785309 0.5502538 0.0435940 ) 172 O tau( 172) = ( 0.3785309 0.5502538 1.1303705 ) 173 O tau( 173) = ( 0.8785310 0.0502538 0.0435940 ) 174 O tau( 174) = ( 0.8785310 0.0502538 1.1303705 ) 175 O tau( 175) = ( 0.8785310 0.5502538 0.0435940 ) 176 O tau( 176) = ( 0.8785310 0.5502538 1.1303705 ) 177 O tau( 177) = ( 0.1285353 0.0502246 0.4998405 ) 178 O tau( 178) = ( 0.1285353 0.0502246 1.5866170 ) 179 O tau( 179) = ( 0.1285353 0.5502246 0.4998405 ) 180 O tau( 180) = ( 0.1285353 0.5502246 1.5866170 ) 181 O tau( 181) = ( 0.6285353 0.0502246 0.4998405 ) 182 O tau( 182) = ( 0.6285353 0.0502246 1.5866170 ) 183 O tau( 183) = ( 0.6285353 0.5502246 0.4998405 ) 184 O tau( 184) = ( 0.6285353 0.5502246 1.5866170 ) 185 O tau( 185) = ( 0.3714647 0.4497754 0.5869360 ) 186 O tau( 186) = ( 0.3714647 0.4497754 1.6737125 ) 187 O tau( 187) = ( 0.3714647 0.9497753 0.5869360 ) 188 O tau( 188) = ( 0.3714647 0.9497753 1.6737125 ) 189 O tau( 189) = ( 0.8714647 0.4497754 0.5869360 ) 190 O tau( 190) = ( 0.8714647 0.4497754 1.6737125 ) 191 O tau( 191) = ( 0.8714647 0.9497753 0.5869360 ) 192 O tau( 192) = ( 0.8714647 0.9497753 1.6737125 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 3206646 G-vectors FFT dimensions: ( 180, 180, 400) Smooth grid: 617158 G-vectors FFT dimensions: ( 108, 108, 225) Estimated max dynamical RAM per process > 680.26 MB Estimated total dynamical RAM > 26.57 GB Initial potential from superposition of free atoms starting charge 1544.82985, renormalised to 1545.00000 Starting wfcs are 997 randomized atomic wfcs + 583 random wfcs total cpu time spent up to now is 20.3 secs Self-consistent Calculation iteration # 1 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 total cpu time spent up to now is 111.4 secs WARNING: integrated charge= 1544.80000000, expected= 1545.00000000 total energy = -11895.29173300 Ry estimated scf accuracy < 81.02334892 Ry iteration # 2 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.24E-03, avg # of iterations = 2.0 total cpu time spent up to now is 141.8 secs WARNING: integrated charge= 1544.61099788, expected= 1545.00000000 total energy = -11900.66286904 Ry estimated scf accuracy < 9.12958109 Ry iteration # 3 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.91E-04, avg # of iterations = 4.0 total cpu time spent up to now is 182.0 secs WARNING: integrated charge= 1544.52367100, expected= 1545.00000000 total energy = -11901.54506786 Ry estimated scf accuracy < 4.52989519 Ry iteration # 4 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.93E-04, avg # of iterations = 2.0 total cpu time spent up to now is 213.6 secs WARNING: integrated charge= 1544.45796174, expected= 1545.00000000 total energy = -11901.75103925 Ry estimated scf accuracy < 1.82631401 Ry iteration # 5 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.18E-04, avg # of iterations = 15.0 total cpu time spent up to now is 292.8 secs WARNING: integrated charge= 1544.35453719, expected= 1545.00000000 total energy = -11901.63625767 Ry estimated scf accuracy < 1.54252892 Ry iteration # 6 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 9.98E-05, avg # of iterations = 20.0 total cpu time spent up to now is 390.2 secs WARNING: integrated charge= 1544.26680871, expected= 1545.00000000 total energy = -11901.73999348 Ry estimated scf accuracy < 2.37865015 Ry iteration # 7 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.98E-05, avg # of iterations = 2.0 total cpu time spent up to now is 421.5 secs WARNING: integrated charge= 1544.19708359, expected= 1545.00000000 total energy = -11901.70258039 Ry estimated scf accuracy < 1.53658845 Ry iteration # 8 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.95E-05, avg # of iterations = 3.0 total cpu time spent up to now is 454.6 secs WARNING: integrated charge= 1544.18069309, expected= 1545.00000000 total energy = -11901.84224732 Ry estimated scf accuracy < 2.21304605 Ry iteration # 9 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.95E-05, avg # of iterations = 1.0 total cpu time spent up to now is 481.1 secs WARNING: integrated charge= 1544.08045810, expected= 1545.00000000 total energy = -11901.79085052 Ry estimated scf accuracy < 1.64561804 Ry iteration # 10 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 9.95E-05, avg # of iterations = 15.0 total cpu time spent up to now is 557.5 secs WARNING: integrated charge= 1544.07232852, expected= 1545.00000000 total energy = -11901.78550540 Ry estimated scf accuracy < 0.69840855 Ry iteration # 11 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.52E-05, avg # of iterations = 2.0 total cpu time spent up to now is 588.9 secs WARNING: integrated charge= 1544.04733286, expected= 1545.00000000 total energy = -11901.77765712 Ry estimated scf accuracy < 0.90711051 Ry iteration # 12 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.52E-05, avg # of iterations = 3.0 total cpu time spent up to now is 622.0 secs WARNING: integrated charge= 1544.04477803, expected= 1545.00000000 total energy = -11901.80361438 Ry estimated scf accuracy < 0.20476123 Ry iteration # 13 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.33E-05, avg # of iterations = 17.0 total cpu time spent up to now is 703.5 secs WARNING: integrated charge= 1544.03490338, expected= 1545.00000000 total energy = -11901.79920200 Ry estimated scf accuracy < 0.11999010 Ry iteration # 14 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.77E-06, avg # of iterations = 19.0 total cpu time spent up to now is 795.0 secs WARNING: integrated charge= 1544.02984919, expected= 1545.00000000 total energy = -11901.78013750 Ry estimated scf accuracy < 0.47537916 Ry iteration # 15 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.77E-06, avg # of iterations = 2.0 total cpu time spent up to now is 825.2 secs WARNING: integrated charge= 1544.03601975, expected= 1545.00000000 total energy = -11901.80337571 Ry estimated scf accuracy < 0.83433092 Ry iteration # 16 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.77E-06, avg # of iterations = 1.0 total cpu time spent up to now is 851.7 secs WARNING: integrated charge= 1544.01726457, expected= 1545.00000000 total energy = -11901.79997742 Ry estimated scf accuracy < 0.65279728 Ry iteration # 17 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.77E-06, avg # of iterations = 1.0 total cpu time spent up to now is 878.1 secs WARNING: integrated charge= 1544.03653353, expected= 1545.00000000 total energy = -11901.79116703 Ry estimated scf accuracy < 0.32538758 Ry iteration # 18 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.77E-06, avg # of iterations = 1.0 total cpu time spent up to now is 904.5 secs WARNING: integrated charge= 1544.02292075, expected= 1545.00000000 total energy = -11901.79521258 Ry estimated scf accuracy < 0.17770848 Ry iteration # 19 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.77E-06, avg # of iterations = 1.0 total cpu time spent up to now is 930.9 secs WARNING: integrated charge= 1544.02076840, expected= 1545.00000000 total energy = -11901.79540315 Ry estimated scf accuracy < 0.07464333 Ry iteration # 20 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.83E-06, avg # of iterations = 1.0 total cpu time spent up to now is 957.3 secs WARNING: integrated charge= 1544.01627758, expected= 1545.00000000 total energy = -11901.79382033 Ry estimated scf accuracy < 0.10145783 Ry iteration # 21 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.83E-06, avg # of iterations = 1.0 total cpu time spent up to now is 983.7 secs WARNING: integrated charge= 1544.01152482, expected= 1545.00000000 total energy = -11901.79215240 Ry estimated scf accuracy < 0.45958678 Ry iteration # 22 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.83E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1013.6 secs WARNING: integrated charge= 1544.01305312, expected= 1545.00000000 total energy = -11901.79512465 Ry estimated scf accuracy < 0.15720737 Ry iteration # 23 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.83E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1040.0 secs WARNING: integrated charge= 1544.01445801, expected= 1545.00000000 total energy = -11901.79505865 Ry estimated scf accuracy < 0.14403985 Ry iteration # 24 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.83E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1066.3 secs WARNING: integrated charge= 1544.01508222, expected= 1545.00000000 total energy = -11901.79508658 Ry estimated scf accuracy < 0.09232486 Ry iteration # 25 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.83E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1092.5 secs WARNING: integrated charge= 1544.01310805, expected= 1545.00000000 total energy = -11901.79419663 Ry estimated scf accuracy < 0.06254775 Ry iteration # 26 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.05E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1118.6 secs WARNING: integrated charge= 1544.01195149, expected= 1545.00000000 total energy = -11901.79514774 Ry estimated scf accuracy < 0.11203158 Ry iteration # 27 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.05E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1145.1 secs WARNING: integrated charge= 1544.01192621, expected= 1545.00000000 total energy = -11901.79539787 Ry estimated scf accuracy < 0.06116236 Ry iteration # 28 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.96E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1171.2 secs WARNING: integrated charge= 1544.01049344, expected= 1545.00000000 total energy = -11901.79601864 Ry estimated scf accuracy < 0.07541558 Ry iteration # 29 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.96E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1197.6 secs WARNING: integrated charge= 1544.01055003, expected= 1545.00000000 total energy = -11901.79599056 Ry estimated scf accuracy < 0.04457430 Ry iteration # 30 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.89E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1223.9 secs WARNING: integrated charge= 1544.01083832, expected= 1545.00000000 total energy = -11901.79545518 Ry estimated scf accuracy < 0.03477054 Ry iteration # 31 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.25E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1250.3 secs WARNING: integrated charge= 1544.00943324, expected= 1545.00000000 total energy = -11901.79471789 Ry estimated scf accuracy < 0.36863386 Ry iteration # 32 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.25E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1276.6 secs WARNING: integrated charge= 1544.00894849, expected= 1545.00000000 total energy = -11901.79608858 Ry estimated scf accuracy < 0.02965891 Ry iteration # 33 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.92E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1303.1 secs WARNING: integrated charge= 1544.00771119, expected= 1545.00000000 total energy = -11901.79611284 Ry estimated scf accuracy < 0.04363565 Ry iteration # 34 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.92E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1329.4 secs WARNING: integrated charge= 1544.00698230, expected= 1545.00000000 total energy = -11901.79602207 Ry estimated scf accuracy < 0.02543566 Ry iteration # 35 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1355.8 secs WARNING: integrated charge= 1544.00711942, expected= 1545.00000000 total energy = -11901.79601121 Ry estimated scf accuracy < 0.03387453 Ry iteration # 36 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1382.9 secs WARNING: integrated charge= 1544.00603684, expected= 1545.00000000 total energy = -11901.79602116 Ry estimated scf accuracy < 0.04576868 Ry iteration # 37 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1409.1 secs WARNING: integrated charge= 1544.00566143, expected= 1545.00000000 total energy = -11901.79600105 Ry estimated scf accuracy < 0.04268955 Ry iteration # 38 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1435.3 secs WARNING: integrated charge= 1544.00571695, expected= 1545.00000000 total energy = -11901.79593555 Ry estimated scf accuracy < 0.03701357 Ry iteration # 39 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1462.4 secs WARNING: integrated charge= 1544.00531023, expected= 1545.00000000 total energy = -11901.79606764 Ry estimated scf accuracy < 0.04817307 Ry iteration # 40 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1488.8 secs WARNING: integrated charge= 1544.00199248, expected= 1545.00000000 total energy = -11901.79602933 Ry estimated scf accuracy < 0.04253709 Ry iteration # 41 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1515.1 secs WARNING: integrated charge= 1544.00419440, expected= 1545.00000000 total energy = -11901.79596132 Ry estimated scf accuracy < 0.36254520 Ry iteration # 42 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1541.7 secs WARNING: integrated charge= 1544.00421938, expected= 1545.00000000 total energy = -11901.79608435 Ry estimated scf accuracy < 0.04249549 Ry iteration # 43 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1568.9 secs WARNING: integrated charge= 1544.00309724, expected= 1545.00000000 total energy = -11901.79605042 Ry estimated scf accuracy < 0.02812643 Ry iteration # 44 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1595.2 secs WARNING: integrated charge= 1544.00294810, expected= 1545.00000000 total energy = -11901.79604281 Ry estimated scf accuracy < 0.04955473 Ry iteration # 45 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1621.6 secs WARNING: integrated charge= 1544.00288422, expected= 1545.00000000 total energy = -11901.79617029 Ry estimated scf accuracy < 0.26638089 Ry iteration # 46 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1648.8 secs WARNING: integrated charge= 1544.00280303, expected= 1545.00000000 total energy = -11901.79615611 Ry estimated scf accuracy < 0.31240722 Ry iteration # 47 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1675.0 secs WARNING: integrated charge= 1544.00284128, expected= 1545.00000000 total energy = -11901.79592549 Ry estimated scf accuracy < 0.32346867 Ry iteration # 48 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1701.5 secs WARNING: integrated charge= 1544.00280225, expected= 1545.00000000 total energy = -11901.79614943 Ry estimated scf accuracy < 0.03820134 Ry iteration # 49 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1727.9 secs WARNING: integrated charge= 1544.00290955, expected= 1545.00000000 total energy = -11901.79608495 Ry estimated scf accuracy < 0.04139985 Ry iteration # 50 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1754.3 secs WARNING: integrated charge= 1544.00271321, expected= 1545.00000000 total energy = -11901.79602752 Ry estimated scf accuracy < 0.05418954 Ry iteration # 51 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1780.7 secs WARNING: integrated charge= 1544.00264518, expected= 1545.00000000 total energy = -11901.79611140 Ry estimated scf accuracy < 0.02219835 Ry iteration # 52 ecut= 65.00 Ry beta= 0.20 Davidson diagonalization with overlap Maximum CPU time exceeded max_seconds = 1800.00 elapsed seconds = 1803.16 Calculation stopped in k-point loop, point # 1 Calculation stopped in scf loop at iteration # 51 Writing output data file ./outCaWO4/CaWO4.save/ Message from routine punch: wavefunctions written to file init_run : 12.21s CPU 16.97s WALL ( 1 calls) electrons : 1774.60s CPU 1785.52s WALL ( 1 calls) Called by init_run: wfcinit : 6.72s CPU 8.46s WALL ( 1 calls) potinit : 1.51s CPU 3.68s WALL ( 1 calls) hinit0 : 2.48s CPU 3.10s WALL ( 1 calls) Called by electrons: c_bands : 1641.73s CPU 1650.97s WALL ( 52 calls) sum_band : 114.99s CPU 115.88s WALL ( 51 calls) v_of_rho : 13.71s CPU 14.16s WALL ( 52 calls) mix_rho : 2.94s CPU 3.56s WALL ( 51 calls) Called by c_bands: init_us_2 : 5.28s CPU 5.36s WALL ( 104 calls) regterg : 1613.54s CPU 1620.99s WALL ( 52 calls) Called by *egterg: rdiaghg : 899.21s CPU 902.94s WALL ( 205 calls) h_psi : 456.34s CPU 459.69s WALL ( 206 calls) g_psi : 0.95s CPU 0.96s WALL ( 153 calls) Called by h_psi: h_psi:calbec : 91.23s CPU 91.73s WALL ( 206 calls) vloc_psi : 267.85s CPU 270.09s WALL ( 206 calls) add_vuspsi : 94.14s CPU 94.70s WALL ( 206 calls) General routines calbec : 91.23s CPU 91.71s WALL ( 206 calls) fft : 9.29s CPU 10.07s WALL ( 520 calls) ffts : 0.20s CPU 2.16s WALL ( 103 calls) fftw : 173.64s CPU 174.95s WALL ( 210862 calls) interpolate : 1.05s CPU 3.02s WALL ( 52 calls) davcio : 0.00s CPU 0.09s WALL ( 19 calls) Parallel routines PWSCF : 29m47.03s CPU 30m 6.25s WALL This run was terminated on: 16: 4:49 15Mar2022 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=