Program PWSCF v.6.4.1 starts on 12Oct2019 at 21:26:55 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 12 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 12 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 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 Message from routine setup: DEPRECATED: symmetry with ibrav=0, use correct ibrav instead Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1029 487 122 86190 28084 3516 Max 1032 492 124 86200 28088 3520 Sum 12361 5861 1473 1034293 337027 42211 bravais-lattice index = 0 lattice parameter (alat) = 20.2196 a.u. unit-cell volume = 8266.3984 (a.u.)^3 number of atoms/cell = 215 number of atomic types = 2 number of electrons = 861.00 (up: 431.00, down: 430.00) number of Kohn-Sham states= 460 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 380.0000 Ry convergence threshold = 1.0E-07 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 20.219579 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 C read from file: /budgetdata/academic/alexeyak/brendan/nv_center/pp/C.pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1fdd950c42eb37d8afe3dd2f8d12311e Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.6.3MaX Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /budgetdata/academic/alexeyak/brendan/nv_center/pp/N.pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ada94e3ed05223de5319d0572dc76806 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.6.3MaX Using radial grid of 1085 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential C 4.00 12.01070 C ( 1.00) N 5.00 14.00670 N ( 1.00) Starting magnetic structure atomic species magnetization C 0.000 N 0.000 6 Sym. Ops. (no inversion) found ( 4 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.1250000 0.1250000 0.1250000 ) 2 C tau( 2) = ( 0.1250000 0.1250000 0.4583333 ) 3 C tau( 3) = ( 0.1250000 0.1250000 0.7916667 ) 4 C tau( 4) = ( 0.1250000 0.4583333 0.1250000 ) 5 C tau( 5) = ( 0.1250000 0.4583333 0.4583333 ) 6 C tau( 6) = ( 0.1250000 0.4583333 0.7916667 ) 7 C tau( 7) = ( 0.1250000 0.7916667 0.1250000 ) 8 C tau( 8) = ( 0.1250000 0.7916667 0.4583333 ) 9 C tau( 9) = ( 0.1250000 0.7916667 0.7916667 ) 10 C tau( 10) = ( 0.4583333 0.1250000 0.1250000 ) 11 C tau( 11) = ( 0.4583333 0.1250000 0.4583333 ) 12 C tau( 12) = ( 0.4583333 0.1250000 0.7916667 ) 13 C tau( 13) = ( 0.4583333 0.4583333 0.1250000 ) 14 C tau( 14) = ( 0.4583333 0.4583333 0.4583333 ) 15 C tau( 15) = ( 0.4583333 0.4583333 0.7916667 ) 16 C tau( 16) = ( 0.4583333 0.7916667 0.1250000 ) 17 C tau( 17) = ( 0.4583333 0.7916667 0.4583333 ) 18 C tau( 18) = ( 0.4583333 0.7916667 0.7916667 ) 19 C tau( 19) = ( 0.7916667 0.1250000 0.4583333 ) 20 C tau( 20) = ( 0.7916667 0.1250000 0.7916667 ) 21 C tau( 21) = ( 0.7916667 0.4583333 0.1250000 ) 22 C tau( 22) = ( 0.7916667 0.4583333 0.4583333 ) 23 C tau( 23) = ( 0.7916667 0.4583333 0.7916667 ) 24 C tau( 24) = ( 0.7916667 0.7916667 0.1250000 ) 25 C tau( 25) = ( 0.7916667 0.7916667 0.4583333 ) 26 C tau( 26) = ( 0.7916667 0.7916667 0.7916667 ) 27 C tau( 27) = ( 0.2083333 0.2083333 0.2083333 ) 28 C tau( 28) = ( 0.2083333 0.2083333 0.5416667 ) 29 C tau( 29) = ( 0.2083333 0.2083333 0.8750000 ) 30 C tau( 30) = ( 0.2083333 0.5416667 0.2083333 ) 31 C tau( 31) = ( 0.2083333 0.5416667 0.5416667 ) 32 C tau( 32) = ( 0.2083333 0.5416667 0.8750000 ) 33 C tau( 33) = ( 0.2083333 0.8750000 0.2083333 ) 34 C tau( 34) = ( 0.2083333 0.8750000 0.5416667 ) 35 C tau( 35) = ( 0.2083333 0.8750000 0.8750000 ) 36 C tau( 36) = ( 0.5416667 0.2083333 0.2083333 ) 37 C tau( 37) = ( 0.5416667 0.2083333 0.5416667 ) 38 C tau( 38) = ( 0.5416667 0.2083333 0.8750000 ) 39 C tau( 39) = ( 0.5416667 0.5416667 0.2083333 ) 40 C tau( 40) = ( 0.5416667 0.5416667 0.5416667 ) 41 C tau( 41) = ( 0.5416667 0.5416667 0.8750000 ) 42 C tau( 42) = ( 0.5416667 0.8750000 0.2083333 ) 43 C tau( 43) = ( 0.5416667 0.8750000 0.5416667 ) 44 C tau( 44) = ( 0.5416667 0.8750000 0.8750000 ) 45 C tau( 45) = ( 0.8750000 0.2083333 0.5416667 ) 46 C tau( 46) = ( 0.8750000 0.2083333 0.8750000 ) 47 C tau( 47) = ( 0.8750000 0.5416667 0.2083333 ) 48 C tau( 48) = ( 0.8750000 0.5416667 0.5416667 ) 49 C tau( 49) = ( 0.8750000 0.5416667 0.8750000 ) 50 C tau( 50) = ( 0.8750000 0.8750000 0.2083333 ) 51 C tau( 51) = ( 0.8750000 0.8750000 0.5416667 ) 52 C tau( 52) = ( 0.8750000 0.8750000 0.8750000 ) 53 C tau( 53) = ( 0.1250000 0.2916667 0.2916667 ) 54 C tau( 54) = ( 0.1250000 0.2916667 0.6250000 ) 55 C tau( 55) = ( 0.1250000 0.2916667 0.9583333 ) 56 C tau( 56) = ( 0.1250000 0.6250000 0.2916667 ) 57 C tau( 57) = ( 0.1250000 0.6250000 0.6250000 ) 58 C tau( 58) = ( 0.1250000 0.6250000 0.9583333 ) 59 C tau( 59) = ( 0.1250000 0.9583333 0.2916667 ) 60 C tau( 60) = ( 0.1250000 0.9583333 0.6250000 ) 61 C tau( 61) = ( 0.1250000 0.9583333 0.9583333 ) 62 C tau( 62) = ( 0.4583333 0.2916667 0.2916667 ) 63 C tau( 63) = ( 0.4583333 0.2916667 0.6250000 ) 64 C tau( 64) = ( 0.4583333 0.2916667 0.9583333 ) 65 C tau( 65) = ( 0.4583333 0.6250000 0.2916667 ) 66 C tau( 66) = ( 0.4583333 0.6250000 0.6250000 ) 67 C tau( 67) = ( 0.4583333 0.6250000 0.9583333 ) 68 C tau( 68) = ( 0.4583333 0.9583333 0.2916667 ) 69 C tau( 69) = ( 0.4583333 0.9583333 0.6250000 ) 70 C tau( 70) = ( 0.4583333 0.9583333 0.9583333 ) 71 C tau( 71) = ( 0.7916667 0.2916667 0.2916667 ) 72 C tau( 72) = ( 0.7916667 0.2916667 0.6250000 ) 73 C tau( 73) = ( 0.7916667 0.2916667 0.9583333 ) 74 C tau( 74) = ( 0.7916667 0.6250000 0.2916667 ) 75 C tau( 75) = ( 0.7916667 0.6250000 0.6250000 ) 76 C tau( 76) = ( 0.7916667 0.6250000 0.9583333 ) 77 C tau( 77) = ( 0.7916667 0.9583333 0.2916667 ) 78 C tau( 78) = ( 0.7916667 0.9583333 0.6250000 ) 79 C tau( 79) = ( 0.7916667 0.9583333 0.9583333 ) 80 C tau( 80) = ( 0.2083333 0.0416667 0.0416667 ) 81 C tau( 81) = ( 0.2083333 0.0416667 0.3750000 ) 82 C tau( 82) = ( 0.2083333 0.0416667 0.7083333 ) 83 C tau( 83) = ( 0.2083333 0.3750000 0.0416667 ) 84 C tau( 84) = ( 0.2083333 0.3750000 0.3750000 ) 85 C tau( 85) = ( 0.2083333 0.3750000 0.7083333 ) 86 C tau( 86) = ( 0.2083333 0.7083333 0.0416667 ) 87 C tau( 87) = ( 0.2083333 0.7083333 0.3750000 ) 88 C tau( 88) = ( 0.2083333 0.7083333 0.7083333 ) 89 C tau( 89) = ( 0.5416667 0.0416667 0.0416667 ) 90 C tau( 90) = ( 0.5416667 0.0416667 0.3750000 ) 91 C tau( 91) = ( 0.5416667 0.0416667 0.7083333 ) 92 C tau( 92) = ( 0.5416667 0.3750000 0.0416667 ) 93 C tau( 93) = ( 0.5416667 0.3750000 0.3750000 ) 94 C tau( 94) = ( 0.5416667 0.3750000 0.7083333 ) 95 C tau( 95) = ( 0.5416667 0.7083333 0.0416667 ) 96 C tau( 96) = ( 0.5416667 0.7083333 0.3750000 ) 97 C tau( 97) = ( 0.5416667 0.7083333 0.7083333 ) 98 C tau( 98) = ( 0.8750000 0.0416667 0.0416667 ) 99 C tau( 99) = ( 0.8750000 0.0416667 0.3750000 ) 100 C tau( 100) = ( 0.8750000 0.0416667 0.7083333 ) 101 C tau( 101) = ( 0.8750000 0.3750000 0.0416667 ) 102 C tau( 102) = ( 0.8750000 0.3750000 0.3750000 ) 103 C tau( 103) = ( 0.8750000 0.3750000 0.7083333 ) 104 C tau( 104) = ( 0.8750000 0.7083333 0.0416667 ) 105 C tau( 105) = ( 0.8750000 0.7083333 0.3750000 ) 106 C tau( 106) = ( 0.8750000 0.7083333 0.7083333 ) 107 C tau( 107) = ( 0.2916667 0.2916667 0.1250000 ) 108 C tau( 108) = ( 0.2916667 0.2916667 0.4583333 ) 109 C tau( 109) = ( 0.2916667 0.2916667 0.7916667 ) 110 C tau( 110) = ( 0.2916667 0.6250000 0.1250000 ) 111 C tau( 111) = ( 0.2916667 0.6250000 0.4583333 ) 112 C tau( 112) = ( 0.2916667 0.6250000 0.7916667 ) 113 C tau( 113) = ( 0.2916667 0.9583333 0.1250000 ) 114 C tau( 114) = ( 0.2916667 0.9583333 0.4583333 ) 115 C tau( 115) = ( 0.2916667 0.9583333 0.7916667 ) 116 C tau( 116) = ( 0.6250000 0.2916667 0.1250000 ) 117 C tau( 117) = ( 0.6250000 0.2916667 0.4583333 ) 118 C tau( 118) = ( 0.6250000 0.2916667 0.7916667 ) 119 C tau( 119) = ( 0.6250000 0.6250000 0.1250000 ) 120 C tau( 120) = ( 0.6250000 0.6250000 0.4583333 ) 121 C tau( 121) = ( 0.6250000 0.6250000 0.7916667 ) 122 C tau( 122) = ( 0.6250000 0.9583333 0.1250000 ) 123 C tau( 123) = ( 0.6250000 0.9583333 0.4583333 ) 124 C tau( 124) = ( 0.6250000 0.9583333 0.7916667 ) 125 C tau( 125) = ( 0.9583333 0.2916667 0.1250000 ) 126 C tau( 126) = ( 0.9583333 0.2916667 0.4583333 ) 127 C tau( 127) = ( 0.9583333 0.2916667 0.7916667 ) 128 C tau( 128) = ( 0.9583333 0.6250000 0.1250000 ) 129 C tau( 129) = ( 0.9583333 0.6250000 0.4583333 ) 130 C tau( 130) = ( 0.9583333 0.6250000 0.7916667 ) 131 C tau( 131) = ( 0.9583333 0.9583333 0.1250000 ) 132 C tau( 132) = ( 0.9583333 0.9583333 0.4583333 ) 133 C tau( 133) = ( 0.9583333 0.9583333 0.7916667 ) 134 C tau( 134) = ( 0.0416667 0.0416667 0.2083333 ) 135 C tau( 135) = ( 0.0416667 0.0416667 0.5416667 ) 136 C tau( 136) = ( 0.0416667 0.0416667 0.8750000 ) 137 C tau( 137) = ( 0.0416667 0.3750000 0.2083333 ) 138 C tau( 138) = ( 0.0416667 0.3750000 0.5416667 ) 139 C tau( 139) = ( 0.0416667 0.3750000 0.8750000 ) 140 C tau( 140) = ( 0.0416667 0.7083333 0.2083333 ) 141 C tau( 141) = ( 0.0416667 0.7083333 0.5416667 ) 142 C tau( 142) = ( 0.0416667 0.7083333 0.8750000 ) 143 C tau( 143) = ( 0.3750000 0.0416667 0.2083333 ) 144 C tau( 144) = ( 0.3750000 0.0416667 0.5416667 ) 145 C tau( 145) = ( 0.3750000 0.0416667 0.8750000 ) 146 C tau( 146) = ( 0.3750000 0.3750000 0.2083333 ) 147 C tau( 147) = ( 0.3750000 0.3750000 0.5416667 ) 148 C tau( 148) = ( 0.3750000 0.3750000 0.8750000 ) 149 C tau( 149) = ( 0.3750000 0.7083333 0.2083333 ) 150 C tau( 150) = ( 0.3750000 0.7083333 0.5416667 ) 151 C tau( 151) = ( 0.3750000 0.7083333 0.8750000 ) 152 C tau( 152) = ( 0.7083333 0.0416667 0.2083333 ) 153 C tau( 153) = ( 0.7083333 0.0416667 0.5416667 ) 154 C tau( 154) = ( 0.7083333 0.0416667 0.8750000 ) 155 C tau( 155) = ( 0.7083333 0.3750000 0.2083333 ) 156 C tau( 156) = ( 0.7083333 0.3750000 0.5416667 ) 157 C tau( 157) = ( 0.7083333 0.3750000 0.8750000 ) 158 C tau( 158) = ( 0.7083333 0.7083333 0.2083333 ) 159 C tau( 159) = ( 0.7083333 0.7083333 0.5416667 ) 160 C tau( 160) = ( 0.7083333 0.7083333 0.8750000 ) 161 C tau( 161) = ( 0.2916667 0.1250000 0.2916667 ) 162 C tau( 162) = ( 0.2916667 0.1250000 0.6250000 ) 163 C tau( 163) = ( 0.2916667 0.1250000 0.9583333 ) 164 C tau( 164) = ( 0.2916667 0.4583333 0.2916667 ) 165 C tau( 165) = ( 0.2916667 0.4583333 0.6250000 ) 166 C tau( 166) = ( 0.2916667 0.4583333 0.9583333 ) 167 C tau( 167) = ( 0.2916667 0.7916667 0.2916667 ) 168 C tau( 168) = ( 0.2916667 0.7916667 0.6250000 ) 169 C tau( 169) = ( 0.2916667 0.7916667 0.9583333 ) 170 C tau( 170) = ( 0.6250000 0.1250000 0.2916667 ) 171 C tau( 171) = ( 0.6250000 0.1250000 0.6250000 ) 172 C tau( 172) = ( 0.6250000 0.1250000 0.9583333 ) 173 C tau( 173) = ( 0.6250000 0.4583333 0.2916667 ) 174 C tau( 174) = ( 0.6250000 0.4583333 0.6250000 ) 175 C tau( 175) = ( 0.6250000 0.4583333 0.9583333 ) 176 C tau( 176) = ( 0.6250000 0.7916667 0.2916667 ) 177 C tau( 177) = ( 0.6250000 0.7916667 0.6250000 ) 178 C tau( 178) = ( 0.6250000 0.7916667 0.9583333 ) 179 C tau( 179) = ( 0.9583333 0.1250000 0.2916667 ) 180 C tau( 180) = ( 0.9583333 0.1250000 0.6250000 ) 181 C tau( 181) = ( 0.9583333 0.1250000 0.9583333 ) 182 C tau( 182) = ( 0.9583333 0.4583333 0.2916667 ) 183 C tau( 183) = ( 0.9583333 0.4583333 0.6250000 ) 184 C tau( 184) = ( 0.9583333 0.4583333 0.9583333 ) 185 C tau( 185) = ( 0.9583333 0.7916667 0.2916667 ) 186 C tau( 186) = ( 0.9583333 0.7916667 0.6250000 ) 187 C tau( 187) = ( 0.9583333 0.7916667 0.9583333 ) 188 C tau( 188) = ( 0.0416667 0.2083333 0.0416667 ) 189 C tau( 189) = ( 0.0416667 0.2083333 0.3750000 ) 190 C tau( 190) = ( 0.0416667 0.2083333 0.7083333 ) 191 C tau( 191) = ( 0.0416667 0.5416667 0.0416667 ) 192 C tau( 192) = ( 0.0416667 0.5416667 0.3750000 ) 193 C tau( 193) = ( 0.0416667 0.5416667 0.7083333 ) 194 C tau( 194) = ( 0.0416667 0.8750000 0.0416667 ) 195 C tau( 195) = ( 0.0416667 0.8750000 0.3750000 ) 196 C tau( 196) = ( 0.0416667 0.8750000 0.7083333 ) 197 C tau( 197) = ( 0.3750000 0.2083333 0.0416667 ) 198 C tau( 198) = ( 0.3750000 0.2083333 0.3750000 ) 199 C tau( 199) = ( 0.3750000 0.2083333 0.7083333 ) 200 C tau( 200) = ( 0.3750000 0.5416667 0.0416667 ) 201 C tau( 201) = ( 0.3750000 0.5416667 0.3750000 ) 202 C tau( 202) = ( 0.3750000 0.5416667 0.7083333 ) 203 C tau( 203) = ( 0.3750000 0.8750000 0.0416667 ) 204 C tau( 204) = ( 0.3750000 0.8750000 0.3750000 ) 205 C tau( 205) = ( 0.3750000 0.8750000 0.7083333 ) 206 C tau( 206) = ( 0.7083333 0.2083333 0.0416667 ) 207 C tau( 207) = ( 0.7083333 0.2083333 0.3750000 ) 208 C tau( 208) = ( 0.7083333 0.2083333 0.7083333 ) 209 C tau( 209) = ( 0.7083333 0.5416667 0.0416667 ) 210 C tau( 210) = ( 0.7083333 0.5416667 0.3750000 ) 211 C tau( 211) = ( 0.7083333 0.5416667 0.7083333 ) 212 C tau( 212) = ( 0.7083333 0.8750000 0.0416667 ) 213 C tau( 213) = ( 0.7083333 0.8750000 0.3750000 ) 214 C tau( 214) = ( 0.7083333 0.8750000 0.7083333 ) 215 N tau( 215) = ( 0.7916667 0.1250000 0.1250000 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 Dense grid: 517147 G-vectors FFT dimensions: ( 135, 135, 135) Smooth grid: 168514 G-vectors FFT dimensions: ( 90, 90, 90) Estimated max dynamical RAM per process > 372.76 MB Estimated total dynamical RAM > 4.37 GB Generating pointlists ... new r_m : 0.0595 (alat units) 1.2039 (a.u.) for type 1 new r_m : 0.0595 (alat units) 1.2039 (a.u.) for type 2 Check: negative core charge= -0.000011 Initial potential from superposition of free atoms starting charge 860.99110, renormalised to 861.00000 Starting wfcs are 860 randomized atomic wfcs total cpu time spent up to now is 8.3 secs Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 20.7 secs total energy = -2678.74832409 Ry Harris-Foulkes estimate = -2682.03263327 Ry estimated scf accuracy < 12.74895771 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.02 Bohr mag/cell iteration # 2 ecut= 45.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.48E-03, avg # of iterations = 1.0 total cpu time spent up to now is 29.1 secs total energy = -2676.96522516 Ry Harris-Foulkes estimate = -2679.00685462 Ry estimated scf accuracy < 5.12478606 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.02 Bohr mag/cell iteration # 3 ecut= 45.00 Ry beta= 0.30 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 5.95E-04, avg # of iterations = 12.5 total cpu time spent up to now is 47.4 secs total energy = -2677.31582373 Ry Harris-Foulkes estimate = -2677.70387659 Ry estimated scf accuracy < 1.71934681 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.06 Bohr mag/cell iteration # 4 ecut= 45.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 14.5 total cpu time spent up to now is 67.7 secs total energy = -2677.32501129 Ry Harris-Foulkes estimate = -2677.40702398 Ry estimated scf accuracy < 0.36465407 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.09 Bohr mag/cell iteration # 5 ecut= 45.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.24E-05, avg # of iterations = 4.5 total cpu time spent up to now is 79.6 secs total energy = -2677.37257402 Ry Harris-Foulkes estimate = -2677.38076114 Ry estimated scf accuracy < 0.10606245 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.14 Bohr mag/cell iteration # 6 ecut= 45.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 14.5 total cpu time spent up to now is 98.8 secs total energy = -2677.36536180 Ry Harris-Foulkes estimate = -2677.37747639 Ry estimated scf accuracy < 0.06458611 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.16 Bohr mag/cell iteration # 7 ecut= 45.00 Ry beta= 0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.50E-06, avg # of iterations = 15.5 total cpu time spent up to now is 120.0 secs total energy = -2677.36816853 Ry Harris-Foulkes estimate = -2677.38060489 Ry estimated scf accuracy < 0.11540910 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.14 Bohr mag/cell iteration # 8 ecut= 45.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 7.50E-06, avg # of iterations = 2.5 total cpu time spent up to now is 129.5 secs total energy = -2677.37570063 Ry Harris-Foulkes estimate = -2677.37552712 Ry estimated scf accuracy < 0.01637276 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.25 Bohr mag/cell iteration # 9 ecut= 45.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.90E-06, avg # of iterations = 13.5 total cpu time spent up to now is 148.4 secs total energy = -2677.37671083 Ry Harris-Foulkes estimate = -2677.37606525 Ry estimated scf accuracy < 0.01208975 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.32 Bohr mag/cell iteration # 10 ecut= 45.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.40E-06, avg # of iterations = 2.0 total cpu time spent up to now is 157.5 secs total energy = -2677.37801960 Ry Harris-Foulkes estimate = -2677.37693986 Ry estimated scf accuracy < 0.00745207 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.39 Bohr mag/cell iteration # 11 ecut= 45.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 8.66E-07, avg # of iterations = 2.0 total cpu time spent up to now is 166.7 secs total energy = -2677.37921426 Ry Harris-Foulkes estimate = -2677.37822925 Ry estimated scf accuracy < 0.00574138 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.48 Bohr mag/cell iteration # 12 ecut= 45.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.67E-07, avg # of iterations = 2.5 total cpu time spent up to now is 176.2 secs total energy = -2677.38008795 Ry Harris-Foulkes estimate = -2677.37958352 Ry estimated scf accuracy < 0.00279419 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.59 Bohr mag/cell iteration # 13 ecut= 45.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.25E-07, avg # of iterations = 2.0 total cpu time spent up to now is 185.3 secs total energy = -2677.38098421 Ry Harris-Foulkes estimate = -2677.38015496 Ry estimated scf accuracy < 0.00207935 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.64 Bohr mag/cell iteration # 14 ecut= 45.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.42E-07, avg # of iterations = 3.0 total cpu time spent up to now is 195.4 secs total energy = -2677.38189979 Ry Harris-Foulkes estimate = -2677.38132617 Ry estimated scf accuracy < 0.00076068 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.75 Bohr mag/cell iteration # 15 ecut= 45.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 8.83E-08, avg # of iterations = 4.0 total cpu time spent up to now is 208.4 secs total energy = -2677.38335036 Ry Harris-Foulkes estimate = -2677.38315200 Ry estimated scf accuracy < 0.00008100 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.96 Bohr mag/cell iteration # 16 ecut= 45.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 9.41E-09, avg # of iterations = 4.0 total cpu time spent up to now is 221.4 secs total energy = -2677.38350118 Ry Harris-Foulkes estimate = -2677.38345636 Ry estimated scf accuracy < 0.00003387 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 17 ecut= 45.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.93E-09, avg # of iterations = 4.0 total cpu time spent up to now is 236.5 secs total energy = -2677.38361640 Ry Harris-Foulkes estimate = -2677.38361543 Ry estimated scf accuracy < 0.00000608 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 2.08 Bohr mag/cell iteration # 18 ecut= 45.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 7.06E-10, avg # of iterations = 4.0 total cpu time spent up to now is 251.1 secs total energy = -2677.38363027 Ry Harris-Foulkes estimate = -2677.38362990 Ry estimated scf accuracy < 0.00000097 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 2.10 Bohr mag/cell iteration # 19 ecut= 45.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.12E-10, avg # of iterations = 3.0 total cpu time spent up to now is 262.3 secs total energy = -2677.38363073 Ry Harris-Foulkes estimate = -2677.38363056 Ry estimated scf accuracy < 0.00000037 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 2.11 Bohr mag/cell iteration # 20 ecut= 45.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.35E-11, avg # of iterations = 3.0 total cpu time spent up to now is 273.0 secs total energy = -2677.38363090 Ry Harris-Foulkes estimate = -2677.38363082 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 2.11 Bohr mag/cell iteration # 21 ecut= 45.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.73E-11, avg # of iterations = 3.0 Magnetic moment per site: atom: 1 charge: 2.0142 magn: 0.0008 constr: 0.0000 atom: 2 charge: 2.0139 magn: 0.0170 constr: 0.0000 atom: 3 charge: 2.0156 magn: 0.0001 constr: 0.0000 atom: 4 charge: 2.0128 magn: -0.0125 constr: 0.0000 atom: 5 charge: 2.0156 magn: 0.0001 constr: 0.0000 atom: 6 charge: 2.0152 magn: -0.0011 constr: 0.0000 atom: 7 charge: 2.0155 magn: -0.0000 constr: 0.0000 atom: 8 charge: 2.0154 magn: 0.0013 constr: 0.0000 atom: 9 charge: 2.0156 magn: 0.0000 constr: 0.0000 atom: 10 charge: 2.0158 magn: 0.0007 constr: 0.0000 atom: 11 charge: 2.0155 magn: 0.0001 constr: 0.0000 atom: 12 charge: 2.0157 magn: 0.0005 constr: 0.0000 atom: 13 charge: 2.0155 magn: -0.0000 constr: 0.0000 atom: 14 charge: 2.0154 magn: 0.0013 constr: 0.0000 atom: 15 charge: 2.0156 magn: 0.0000 constr: 0.0000 atom: 16 charge: 2.0156 magn: -0.0004 constr: 0.0000 atom: 17 charge: 2.0156 magn: 0.0002 constr: 0.0000 atom: 18 charge: 2.0156 magn: 0.0001 constr: 0.0000 atom: 19 charge: 2.0147 magn: 0.0048 constr: 0.0000 atom: 20 charge: 2.0157 magn: -0.0003 constr: 0.0000 atom: 21 charge: 2.0142 magn: 0.0008 constr: 0.0000 atom: 22 charge: 2.0139 magn: 0.0170 constr: 0.0000 atom: 23 charge: 2.0156 magn: 0.0001 constr: 0.0000 atom: 24 charge: 2.0158 magn: 0.0007 constr: 0.0000 atom: 25 charge: 2.0155 magn: 0.0001 constr: 0.0000 atom: 26 charge: 2.0157 magn: 0.0005 constr: 0.0000 atom: 27 charge: 2.0153 magn: -0.0001 constr: 0.0000 atom: 28 charge: 2.0157 magn: 0.0026 constr: 0.0000 atom: 29 charge: 2.0151 magn: -0.0011 constr: 0.0000 atom: 30 charge: 2.0157 magn: -0.0023 constr: 0.0000 atom: 31 charge: 2.0157 magn: 0.0000 constr: 0.0000 atom: 32 charge: 2.0157 magn: -0.0000 constr: 0.0000 atom: 33 charge: 2.0158 magn: 0.0033 constr: 0.0000 atom: 34 charge: 2.0156 magn: -0.0000 constr: 0.0000 atom: 35 charge: 2.0156 magn: 0.0002 constr: 0.0000 atom: 36 charge: 2.0151 magn: -0.0004 constr: 0.0000 atom: 37 charge: 2.0151 magn: 0.0019 constr: 0.0000 atom: 38 charge: 2.0155 magn: 0.0009 constr: 0.0000 atom: 39 charge: 2.0158 magn: 0.0033 constr: 0.0000 atom: 40 charge: 2.0156 magn: -0.0000 constr: 0.0000 atom: 41 charge: 2.0156 magn: 0.0002 constr: 0.0000 atom: 42 charge: 2.0155 magn: -0.0009 constr: 0.0000 atom: 43 charge: 2.0155 magn: -0.0001 constr: 0.0000 atom: 44 charge: 2.0157 magn: 0.0000 constr: 0.0000 atom: 45 charge: 2.0151 magn: -0.0008 constr: 0.0000 atom: 46 charge: 2.0153 magn: 0.0003 constr: 0.0000 atom: 47 charge: 2.0153 magn: -0.0001 constr: 0.0000 atom: 48 charge: 2.0157 magn: 0.0026 constr: 0.0000 atom: 49 charge: 2.0151 magn: -0.0011 constr: 0.0000 atom: 50 charge: 2.0151 magn: -0.0004 constr: 0.0000 atom: 51 charge: 2.0151 magn: 0.0019 constr: 0.0000 atom: 52 charge: 2.0155 magn: 0.0009 constr: 0.0000 atom: 53 charge: 2.0129 magn: 0.0015 constr: 0.0000 atom: 54 charge: 2.0146 magn: -0.0001 constr: 0.0000 atom: 55 charge: 2.0116 magn: -0.0115 constr: 0.0000 atom: 56 charge: 2.0146 magn: 0.0001 constr: 0.0000 atom: 57 charge: 2.0145 magn: 0.0000 constr: 0.0000 atom: 58 charge: 2.0141 magn: -0.0011 constr: 0.0000 atom: 59 charge: 2.0128 magn: 0.0179 constr: 0.0000 atom: 60 charge: 2.0144 magn: 0.0014 constr: 0.0000 atom: 61 charge: 2.0147 magn: 0.0001 constr: 0.0000 atom: 62 charge: 2.0145 magn: 0.0007 constr: 0.0000 atom: 63 charge: 2.0142 magn: 0.0012 constr: 0.0000 atom: 64 charge: 2.0148 magn: 0.0000 constr: 0.0000 atom: 65 charge: 2.0144 magn: 0.0019 constr: 0.0000 atom: 66 charge: 2.0144 magn: 0.0005 constr: 0.0000 atom: 67 charge: 2.0145 magn: -0.0001 constr: 0.0000 atom: 68 charge: 2.0147 magn: 0.0001 constr: 0.0000 atom: 69 charge: 2.0145 magn: 0.0001 constr: 0.0000 atom: 70 charge: 2.0145 magn: 0.0001 constr: 0.0000 atom: 71 charge: 1.9316 magn: 0.2888 constr: 0.0000 atom: 72 charge: 2.0145 magn: 0.0011 constr: 0.0000 atom: 73 charge: 2.0142 magn: -0.0016 constr: 0.0000 atom: 74 charge: 2.0143 magn: 0.0004 constr: 0.0000 atom: 75 charge: 2.0144 magn: 0.0016 constr: 0.0000 atom: 76 charge: 2.0147 magn: 0.0001 constr: 0.0000 atom: 77 charge: 2.0140 magn: 0.0033 constr: 0.0000 atom: 78 charge: 2.0146 magn: -0.0001 constr: 0.0000 atom: 79 charge: 2.0171 magn: 0.0014 constr: 0.0000 atom: 80 charge: 2.0149 magn: 0.0002 constr: 0.0000 atom: 81 charge: 2.0144 magn: -0.0010 constr: 0.0000 atom: 82 charge: 2.0145 magn: -0.0000 constr: 0.0000 atom: 83 charge: 2.0145 magn: 0.0007 constr: 0.0000 atom: 84 charge: 2.0147 magn: 0.0002 constr: 0.0000 atom: 85 charge: 2.0147 magn: -0.0000 constr: 0.0000 atom: 86 charge: 2.0145 magn: 0.0001 constr: 0.0000 atom: 87 charge: 2.0146 magn: -0.0001 constr: 0.0000 atom: 88 charge: 2.0146 magn: 0.0000 constr: 0.0000 atom: 89 charge: 2.0144 magn: -0.0000 constr: 0.0000 atom: 90 charge: 2.0140 magn: -0.0005 constr: 0.0000 atom: 91 charge: 2.0146 magn: -0.0001 constr: 0.0000 atom: 92 charge: 2.0140 magn: -0.0001 constr: 0.0000 atom: 93 charge: 2.0145 magn: -0.0010 constr: 0.0000 atom: 94 charge: 2.0146 magn: 0.0000 constr: 0.0000 atom: 95 charge: 2.0146 magn: 0.0001 constr: 0.0000 atom: 96 charge: 2.0146 magn: -0.0002 constr: 0.0000 atom: 97 charge: 2.0146 magn: 0.0000 constr: 0.0000 atom: 98 charge: 1.9709 magn: 0.0044 constr: 0.0000 atom: 99 charge: 2.0056 magn: -0.0064 constr: 0.0000 atom: 100 charge: 2.0146 magn: -0.0001 constr: 0.0000 atom: 101 charge: 2.0067 magn: 0.0060 constr: 0.0000 atom: 102 charge: 2.0082 magn: -0.0028 constr: 0.0000 atom: 103 charge: 2.0146 magn: -0.0000 constr: 0.0000 atom: 104 charge: 2.0146 magn: 0.0000 constr: 0.0000 atom: 105 charge: 2.0146 magn: -0.0000 constr: 0.0000 atom: 106 charge: 2.0142 magn: 0.0008 constr: 0.0000 atom: 107 charge: 2.0144 magn: 0.0002 constr: 0.0000 atom: 108 charge: 2.0145 magn: 0.0001 constr: 0.0000 atom: 109 charge: 2.0141 magn: -0.0008 constr: 0.0000 atom: 110 charge: 2.0143 magn: -0.0013 constr: 0.0000 atom: 111 charge: 2.0145 magn: 0.0002 constr: 0.0000 atom: 112 charge: 2.0143 magn: -0.0002 constr: 0.0000 atom: 113 charge: 2.0146 magn: 0.0000 constr: 0.0000 atom: 114 charge: 2.0143 magn: 0.0013 constr: 0.0000 atom: 115 charge: 2.0146 magn: 0.0002 constr: 0.0000 atom: 116 charge: 2.0140 magn: 0.0024 constr: 0.0000 atom: 117 charge: 2.0126 magn: 0.0164 constr: 0.0000 atom: 118 charge: 2.0147 magn: 0.0001 constr: 0.0000 atom: 119 charge: 2.0146 magn: 0.0000 constr: 0.0000 atom: 120 charge: 2.0143 magn: 0.0013 constr: 0.0000 atom: 121 charge: 2.0146 magn: 0.0002 constr: 0.0000 atom: 122 charge: 2.0171 magn: -0.0000 constr: 0.0000 atom: 123 charge: 2.0146 magn: 0.0001 constr: 0.0000 atom: 124 charge: 2.0145 magn: 0.0000 constr: 0.0000 atom: 125 charge: 1.9099 magn: -0.1844 constr: 0.0000 atom: 126 charge: 2.0134 magn: 0.0043 constr: 0.0000 atom: 127 charge: 2.0146 magn: -0.0004 constr: 0.0000 atom: 128 charge: 2.0144 magn: 0.0002 constr: 0.0000 atom: 129 charge: 2.0145 magn: 0.0001 constr: 0.0000 atom: 130 charge: 2.0141 magn: -0.0008 constr: 0.0000 atom: 131 charge: 2.0140 magn: 0.0024 constr: 0.0000 atom: 132 charge: 2.0126 magn: 0.0164 constr: 0.0000 atom: 133 charge: 2.0147 magn: 0.0001 constr: 0.0000 atom: 134 charge: 2.0071 magn: 0.0017 constr: 0.0000 atom: 135 charge: 2.0145 magn: -0.0011 constr: 0.0000 atom: 136 charge: 2.0141 magn: 0.0006 constr: 0.0000 atom: 137 charge: 2.0084 magn: 0.0001 constr: 0.0000 atom: 138 charge: 2.0148 magn: -0.0010 constr: 0.0000 atom: 139 charge: 2.0147 magn: 0.0007 constr: 0.0000 atom: 140 charge: 2.0146 magn: -0.0000 constr: 0.0000 atom: 141 charge: 2.0146 magn: 0.0000 constr: 0.0000 atom: 142 charge: 2.0146 magn: 0.0001 constr: 0.0000 atom: 143 charge: 2.0146 magn: -0.0001 constr: 0.0000 atom: 144 charge: 2.0145 magn: -0.0001 constr: 0.0000 atom: 145 charge: 2.0146 magn: 0.0000 constr: 0.0000 atom: 146 charge: 2.0146 magn: -0.0000 constr: 0.0000 atom: 147 charge: 2.0146 magn: 0.0000 constr: 0.0000 atom: 148 charge: 2.0146 magn: 0.0001 constr: 0.0000 atom: 149 charge: 2.0145 magn: 0.0005 constr: 0.0000 atom: 150 charge: 2.0146 magn: -0.0000 constr: 0.0000 atom: 151 charge: 2.0146 magn: 0.0001 constr: 0.0000 atom: 152 charge: 1.9704 magn: -0.0045 constr: 0.0000 atom: 153 charge: 2.0149 magn: -0.0011 constr: 0.0000 atom: 154 charge: 2.0144 magn: -0.0000 constr: 0.0000 atom: 155 charge: 2.0071 magn: 0.0017 constr: 0.0000 atom: 156 charge: 2.0145 magn: -0.0011 constr: 0.0000 atom: 157 charge: 2.0141 magn: 0.0006 constr: 0.0000 atom: 158 charge: 2.0146 magn: -0.0001 constr: 0.0000 atom: 159 charge: 2.0145 magn: -0.0001 constr: 0.0000 atom: 160 charge: 2.0146 magn: 0.0000 constr: 0.0000 atom: 161 charge: 2.0143 magn: 0.0004 constr: 0.0000 atom: 162 charge: 2.0144 magn: 0.0016 constr: 0.0000 atom: 163 charge: 2.0147 magn: 0.0001 constr: 0.0000 atom: 164 charge: 2.0146 magn: 0.0001 constr: 0.0000 atom: 165 charge: 2.0145 magn: 0.0000 constr: 0.0000 atom: 166 charge: 2.0141 magn: -0.0011 constr: 0.0000 atom: 167 charge: 2.0144 magn: 0.0019 constr: 0.0000 atom: 168 charge: 2.0144 magn: 0.0005 constr: 0.0000 atom: 169 charge: 2.0145 magn: -0.0001 constr: 0.0000 atom: 170 charge: 2.0140 magn: 0.0033 constr: 0.0000 atom: 171 charge: 2.0146 magn: -0.0000 constr: 0.0000 atom: 172 charge: 2.0171 magn: 0.0014 constr: 0.0000 atom: 173 charge: 2.0128 magn: 0.0179 constr: 0.0000 atom: 174 charge: 2.0144 magn: 0.0014 constr: 0.0000 atom: 175 charge: 2.0147 magn: 0.0001 constr: 0.0000 atom: 176 charge: 2.0147 magn: 0.0001 constr: 0.0000 atom: 177 charge: 2.0145 magn: 0.0001 constr: 0.0000 atom: 178 charge: 2.0145 magn: 0.0001 constr: 0.0000 atom: 179 charge: 1.9317 magn: 0.2891 constr: 0.0000 atom: 180 charge: 2.0145 magn: 0.0011 constr: 0.0000 atom: 181 charge: 2.0142 magn: -0.0016 constr: 0.0000 atom: 182 charge: 2.0129 magn: 0.0015 constr: 0.0000 atom: 183 charge: 2.0146 magn: -0.0001 constr: 0.0000 atom: 184 charge: 2.0116 magn: -0.0115 constr: 0.0000 atom: 185 charge: 2.0145 magn: 0.0007 constr: 0.0000 atom: 186 charge: 2.0142 magn: 0.0012 constr: 0.0000 atom: 187 charge: 2.0148 magn: 0.0000 constr: 0.0000 atom: 188 charge: 2.0067 magn: 0.0060 constr: 0.0000 atom: 189 charge: 2.0082 magn: -0.0028 constr: 0.0000 atom: 190 charge: 2.0146 magn: -0.0000 constr: 0.0000 atom: 191 charge: 2.0145 magn: 0.0007 constr: 0.0000 atom: 192 charge: 2.0147 magn: 0.0002 constr: 0.0000 atom: 193 charge: 2.0147 magn: -0.0000 constr: 0.0000 atom: 194 charge: 2.0140 magn: -0.0001 constr: 0.0000 atom: 195 charge: 2.0145 magn: -0.0010 constr: 0.0000 atom: 196 charge: 2.0146 magn: 0.0000 constr: 0.0000 atom: 197 charge: 2.0146 magn: 0.0000 constr: 0.0000 atom: 198 charge: 2.0146 magn: -0.0000 constr: 0.0000 atom: 199 charge: 2.0142 magn: 0.0008 constr: 0.0000 atom: 200 charge: 2.0145 magn: 0.0001 constr: 0.0000 atom: 201 charge: 2.0146 magn: -0.0001 constr: 0.0000 atom: 202 charge: 2.0146 magn: 0.0000 constr: 0.0000 atom: 203 charge: 2.0146 magn: 0.0001 constr: 0.0000 atom: 204 charge: 2.0146 magn: -0.0002 constr: 0.0000 atom: 205 charge: 2.0146 magn: 0.0000 constr: 0.0000 atom: 206 charge: 1.9709 magn: 0.0044 constr: 0.0000 atom: 207 charge: 2.0055 magn: -0.0064 constr: 0.0000 atom: 208 charge: 2.0146 magn: -0.0001 constr: 0.0000 atom: 209 charge: 2.0149 magn: 0.0002 constr: 0.0000 atom: 210 charge: 2.0144 magn: -0.0010 constr: 0.0000 atom: 211 charge: 2.0145 magn: -0.0000 constr: 0.0000 atom: 212 charge: 2.0144 magn: -0.0000 constr: 0.0000 atom: 213 charge: 2.0140 magn: -0.0005 constr: 0.0000 atom: 214 charge: 2.0146 magn: -0.0001 constr: 0.0000 atom: 215 charge: 3.0557 magn: 0.0193 constr: 0.0000 total cpu time spent up to now is 283.9 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 21106 PWs) bands (ev): -8.2173 -7.2888 -7.2157 -7.2132 -7.2003 -7.1941 -7.0936 -6.4061 -6.2165 -6.2129 -6.2118 -6.2031 -6.2011 -6.1969 -6.1927 -6.1735 -6.1575 -6.1489 -5.9587 -5.3630 -5.2175 -5.2171 -5.2113 -5.1940 -5.1778 -5.1746 -5.0382 -4.3473 -4.2070 -4.2046 -4.1840 -4.1835 -4.1111 -3.7089 -3.3046 -3.3017 -3.2927 -3.2889 -3.2863 -3.2821 -3.2814 -3.2785 -3.2770 -3.2723 -3.2721 -3.2712 -3.2699 -3.2657 -3.2626 -3.2533 -3.2522 -3.2395 -3.2371 -3.2183 -3.1542 -3.1512 -2.9577 -2.7282 -2.5006 -2.4976 -2.4908 -2.4890 -2.4872 -2.4864 -2.4840 -2.4834 -2.4791 -2.4778 -2.4765 -2.4745 -2.4743 -2.4686 -2.4640 -2.4630 -2.4623 -2.4413 -2.4400 -2.4165 -2.3250 -2.3172 -1.6717 -0.9798 -0.8152 -0.8133 -0.8102 -0.8058 -0.7971 -0.7936 -0.7896 -0.7886 -0.7402 -0.7369 -0.4152 0.3979 0.4859 0.4883 0.5033 0.5072 0.5516 0.7606 0.9897 0.9950 1.0040 1.0065 1.0105 1.0144 1.0147 1.0164 1.0183 1.0197 1.0220 1.0229 1.0260 1.0322 1.0332 1.0407 1.0456 1.0483 1.0699 1.0818 1.1124 1.1153 1.1647 1.1976 1.2073 1.2095 1.2149 1.2161 1.2175 1.2195 1.2195 1.2228 1.2294 1.2304 1.2311 1.2323 1.2370 1.2397 1.2417 1.2485 1.2594 1.2626 1.2661 1.4328 1.5239 1.5281 1.9955 2.2544 2.2977 2.2987 2.3105 2.3185 2.3201 2.3238 2.3290 2.3293 2.4149 2.4215 3.2397 3.8047 3.8373 3.8383 3.8570 3.8600 3.8632 3.8648 3.8663 3.8697 3.8730 3.8772 3.8779 3.8794 3.8883 3.9020 3.9078 4.0122 4.0144 4.0240 4.0399 4.4638 4.4984 4.4998 4.5372 4.5408 4.5422 4.5438 4.5441 4.5480 4.5501 4.5560 4.5580 4.5609 4.5625 4.5666 4.5667 4.5735 4.5764 4.5807 4.5877 4.5951 4.7326 4.7377 5.3552 5.3744 5.3774 5.4087 5.4105 5.4107 5.4155 5.4155 5.4162 5.4188 5.4208 5.4241 5.4273 5.4304 5.4323 5.4440 5.4496 5.4602 5.4698 5.4814 5.4891 5.5913 5.5938 5.5960 5.6261 5.8688 5.8694 5.8902 5.9152 5.9178 5.9214 5.9223 5.9245 5.9249 5.9264 5.9279 5.9294 5.9341 5.9394 5.9438 5.9451 5.9600 5.9636 5.9709 5.9710 5.9795 6.0405 6.0464 6.0499 6.0815 6.0848 6.3092 6.3290 6.3380 6.9263 6.9270 6.9430 6.9482 6.9990 7.0037 7.0116 7.5057 7.5081 7.5430 7.5437 7.5452 7.5573 7.5581 7.5638 7.5779 7.6173 7.6183 7.8595 7.8608 7.8786 7.9212 7.9221 7.9227 7.9357 7.9420 7.9432 7.9454 7.9843 7.9870 8.0006 8.1661 8.1737 8.1860 8.2333 8.2362 8.2381 8.2404 8.2424 8.2432 8.2476 8.2479 8.2514 8.2520 8.2559 8.2568 8.2652 8.2667 8.2686 8.2796 8.2805 8.3008 8.3072 8.3100 8.3550 8.3560 8.3678 8.4112 8.4135 8.4145 8.4182 8.4216 8.4219 8.4257 8.4270 8.4282 8.4297 8.4298 8.4304 8.4324 8.4328 8.4342 8.4366 8.4371 8.4399 8.4432 8.4463 8.4463 8.4526 8.4582 8.4589 8.4659 8.4674 8.4715 8.4788 8.4925 8.4987 8.5125 8.5142 8.5179 8.5477 8.5522 8.5554 8.5575 8.5584 8.5616 8.5862 8.6086 8.6149 8.9887 8.9964 9.0021 9.1987 9.1993 9.2496 9.2571 9.2582 9.2604 9.2636 9.2641 9.2650 9.2724 9.2771 9.2774 9.2796 9.2805 9.2824 9.2827 9.2901 9.2955 9.3247 9.3251 9.3314 9.9075 10.0928 10.1072 10.1689 10.6297 10.6299 10.6601 10.6612 10.6625 10.6659 10.6828 10.6844 10.6974 10.7615 10.7666 10.7706 10.8670 10.8714 10.9104 10.9116 10.9123 10.9158 10.9178 10.9198 10.9371 10.9377 10.9388 10.9402 10.9442 10.9858 10.9862 10.9945 11.0157 11.0158 11.2866 11.5811 11.6017 11.6245 11.8374 11.8384 11.8439 11.8590 11.8640 11.8644 11.8714 11.8886 11.8927 12.8948 13.0501 13.0977 13.6482 14.2948 14.9462 17.3913 17.4373 17.4380 17.4718 17.4726 17.4915 17.9318 18.0675 18.0675 18.0719 18.0735 18.1116 18.1884 18.1892 18.2309 18.2689 18.2698 18.2843 18.8771 18.8797 18.8910 19.3494 19.6263 19.6279 19.6311 19.6327 19.6365 19.6653 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 21106 PWs) bands (ev): -8.2142 -7.2848 -7.2163 -7.2114 -7.2002 -7.1872 -7.0856 -6.4004 -6.2170 -6.2119 -6.2091 -6.2027 -6.1994 -6.1970 -6.1888 -6.1715 -6.1589 -6.1320 -5.9439 -5.3588 -5.2173 -5.2133 -5.2067 -5.1916 -5.1786 -5.1636 -5.0254 -4.3413 -4.2042 -4.2015 -4.1838 -4.1742 -4.1064 -3.6997 -3.3047 -3.3004 -3.2908 -3.2886 -3.2845 -3.2814 -3.2799 -3.2774 -3.2743 -3.2727 -3.2692 -3.2690 -3.2671 -3.2624 -3.2619 -3.2533 -3.2443 -3.2378 -3.2313 -3.2154 -3.1576 -3.1181 -2.9493 -2.7250 -2.4983 -2.4980 -2.4913 -2.4891 -2.4873 -2.4855 -2.4834 -2.4829 -2.4786 -2.4755 -2.4753 -2.4707 -2.4691 -2.4620 -2.4602 -2.4601 -2.4588 -2.4363 -2.4344 -2.4117 -2.3328 -2.2499 -1.6297 -0.9743 -0.8125 -0.8119 -0.8070 -0.8033 -0.7943 -0.7924 -0.7863 -0.7840 -0.7398 -0.7074 -0.3832 0.4061 0.4881 0.4905 0.5088 0.5114 0.5551 0.7696 0.9914 0.9964 1.0031 1.0066 1.0110 1.0161 1.0162 1.0168 1.0211 1.0223 1.0227 1.0271 1.0278 1.0315 1.0337 1.0481 1.0515 1.0520 1.0708 1.0895 1.1115 1.1361 1.1679 1.2004 1.2086 1.2108 1.2148 1.2181 1.2184 1.2196 1.2215 1.2247 1.2287 1.2317 1.2318 1.2350 1.2395 1.2418 1.2443 1.2542 1.2601 1.2762 1.2922 1.4439 1.5285 1.5932 2.0106 2.2620 2.2997 2.3011 2.3136 2.3201 2.3220 2.3249 2.3328 2.3343 2.4216 2.4735 3.2891 3.8082 3.8387 3.8419 3.8569 3.8643 3.8653 3.8658 3.8678 3.8699 3.8762 3.8794 3.8807 3.8819 3.8937 3.9067 3.9165 4.0189 4.0234 4.0306 4.0524 4.4735 4.5002 4.5047 4.5386 4.5418 4.5431 4.5444 4.5462 4.5500 4.5524 4.5574 4.5587 4.5637 4.5637 4.5668 4.5709 4.5768 4.5825 4.5845 4.5986 4.6031 4.7375 4.7966 5.3640 5.3772 5.3818 5.4093 5.4108 5.4112 5.4161 5.4162 5.4171 5.4195 5.4224 5.4251 5.4303 5.4334 5.4340 5.4473 5.4534 5.4633 5.4751 5.4839 5.5041 5.5929 5.5991 5.6032 5.6529 5.8704 5.8746 5.8940 5.9161 5.9194 5.9217 5.9234 5.9254 5.9278 5.9284 5.9297 5.9322 5.9370 5.9417 5.9454 5.9454 5.9637 5.9750 5.9787 5.9794 5.9867 6.0471 6.0558 6.0574 6.0867 6.0958 6.3211 6.3438 6.3754 6.9277 6.9326 6.9524 6.9801 7.0070 7.0121 7.0356 7.5068 7.5167 7.5444 7.5445 7.5472 7.5598 7.5642 7.5677 7.5842 7.6203 7.6317 7.8626 7.8653 7.8971 7.9219 7.9240 7.9255 7.9427 7.9441 7.9484 7.9530 7.9900 7.9907 8.0046 8.1706 8.1807 8.1901 8.2342 8.2369 8.2393 8.2394 8.2429 8.2441 8.2485 8.2506 8.2529 8.2543 8.2585 8.2600 8.2695 8.2727 8.2765 8.2812 8.2855 8.3026 8.3105 8.3128 8.3558 8.3599 8.3741 8.4121 8.4137 8.4166 8.4202 8.4229 8.4240 8.4264 8.4282 8.4292 8.4306 8.4312 8.4317 8.4342 8.4357 8.4361 8.4388 8.4403 8.4420 8.4442 8.4475 8.4487 8.4585 8.4601 8.4608 8.4649 8.4711 8.4806 8.4911 8.4949 8.5109 8.5155 8.5163 8.5201 8.5471 8.5549 8.5589 8.5592 8.5680 8.5730 8.6121 8.6322 8.6517 8.9930 9.0056 9.0171 9.2011 9.2040 9.2515 9.2576 9.2585 9.2619 9.2648 9.2665 9.2680 9.2735 9.2765 9.2780 9.2816 9.2826 9.2833 9.2888 9.2935 9.3046 9.3340 9.3515 9.3663 9.9826 10.1024 10.1897 10.2863 10.6327 10.6386 10.6605 10.6623 10.6646 10.6674 10.6874 10.6935 10.7077 10.7668 10.7690 10.7748 10.8692 10.8740 10.9128 10.9151 10.9153 10.9190 10.9194 10.9221 10.9356 10.9403 10.9474 10.9483 10.9609 10.9894 10.9934 11.0041 11.0230 11.0249 11.3662 11.5920 11.6385 11.6453 11.8407 11.8410 11.8456 11.8602 11.8646 11.8674 11.8807 11.8949 11.9058 12.9407 13.1064 13.1214 13.7272 14.9763 15.8047 17.3994 17.4400 17.4413 17.4749 17.4782 17.4970 17.9357 18.0704 18.0725 18.0751 18.0787 18.1152 18.1904 18.1925 18.2431 18.2741 18.2774 18.2900 18.8813 18.8859 18.8965 19.3581 19.6284 19.6290 19.6334 19.6366 19.6460 19.6709 highest occupied, lowest unoccupied level (ev): 14.2948 14.9462 ! total energy = -2677.38363096 Ry Harris-Foulkes estimate = -2677.38363093 Ry estimated scf accuracy < 0.00000001 Ry The total energy is the sum of the following terms: one-electron contribution = 863.08455869 Ry hartree contribution = 215.29625624 Ry xc contribution = -1008.73515553 Ry ewald contribution = -2747.02929037 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 2.11 Bohr mag/cell convergence has been achieved in 21 iterations Writing output data file x0.save/ init_run : 7.16s CPU 7.47s WALL ( 1 calls) electrons : 262.05s CPU 275.83s WALL ( 1 calls) Called by init_run: wfcinit : 4.95s CPU 5.09s WALL ( 1 calls) potinit : 0.38s CPU 0.40s WALL ( 1 calls) hinit0 : 0.21s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 220.21s CPU 228.82s WALL ( 21 calls) sum_band : 28.81s CPU 31.25s WALL ( 21 calls) v_of_rho : 6.39s CPU 6.58s WALL ( 22 calls) newd : 4.90s CPU 7.22s WALL ( 22 calls) mix_rho : 1.41s CPU 1.47s WALL ( 21 calls) Called by c_bands: init_us_2 : 1.35s CPU 1.37s WALL ( 86 calls) regterg : 216.02s CPU 224.50s WALL ( 42 calls) Called by sum_band: sum_band:bec : 0.09s CPU 0.09s WALL ( 42 calls) addusdens : 4.09s CPU 6.28s WALL ( 21 calls) Called by *egterg: h_psi : 90.40s CPU 91.83s WALL ( 278 calls) s_psi : 11.85s CPU 11.88s WALL ( 278 calls) g_psi : 0.15s CPU 0.15s WALL ( 234 calls) rdiaghg : 94.87s CPU 95.15s WALL ( 276 calls) Called by h_psi: h_psi:pot : 89.95s CPU 91.37s WALL ( 278 calls) h_psi:calbec : 11.99s CPU 12.18s WALL ( 278 calls) vloc_psi : 66.09s CPU 67.24s WALL ( 278 calls) add_vuspsi : 11.87s CPU 11.95s WALL ( 278 calls) General routines calbec : 16.46s CPU 16.71s WALL ( 320 calls) fft : 5.66s CPU 5.95s WALL ( 455 calls) ffts : 0.19s CPU 0.19s WALL ( 86 calls) fftw : 61.45s CPU 62.28s WALL ( 55138 calls) interpolate : 0.69s CPU 0.72s WALL ( 44 calls) Parallel routines fft_scatt_xy : 5.93s CPU 5.99s WALL ( 55679 calls) fft_scatt_yz : 9.23s CPU 9.78s WALL ( 55679 calls) PWSCF : 4m30.21s CPU 4m44.86s WALL This run was terminated on: 21:31:40 12Oct2019 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=