Program PWSCF v.6.4.1 starts on 12Oct2019 at 17:22:16 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 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 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 0.100 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 Marzari-Vanderbilt smearing, width (Ry)= 0.0100 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 15.4 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 39.7 secs total energy = -2678.24797126 Ry Harris-Foulkes estimate = -2680.97364905 Ry estimated scf accuracy < 13.07720458 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 2.10 Bohr mag/cell iteration # 2 ecut= 45.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.52E-03, avg # of iterations = 1.0 total cpu time spent up to now is 55.8 secs total energy = -2676.91244164 Ry Harris-Foulkes estimate = -2678.46032445 Ry estimated scf accuracy < 5.07852565 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.53 Bohr mag/cell iteration # 3 ecut= 45.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 5.90E-04, avg # of iterations = 4.5 total cpu time spent up to now is 77.4 secs total energy = -2677.35670693 Ry Harris-Foulkes estimate = -2677.33394427 Ry estimated scf accuracy < 0.06132069 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.17 Bohr mag/cell iteration # 4 ecut= 45.00 Ry beta= 0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.12E-06, avg # of iterations = 20.0 total cpu time spent up to now is 142.8 secs total energy = -2677.37335403 Ry Harris-Foulkes estimate = -2677.37059495 Ry estimated scf accuracy < 0.01264615 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.13 Bohr mag/cell iteration # 5 ecut= 45.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 3.5 total cpu time spent up to now is 162.5 secs total energy = -2677.37353850 Ry Harris-Foulkes estimate = -2677.37555079 Ry estimated scf accuracy < 0.01873515 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.13 Bohr mag/cell iteration # 6 ecut= 45.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 2.5 total cpu time spent up to now is 180.7 secs total energy = -2677.37550448 Ry Harris-Foulkes estimate = -2677.37525064 Ry estimated scf accuracy < 0.00265972 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.12 Bohr mag/cell iteration # 7 ecut= 45.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.09E-07, avg # of iterations = 2.5 total cpu time spent up to now is 198.9 secs total energy = -2677.37572596 Ry Harris-Foulkes estimate = -2677.37570320 Ry estimated scf accuracy < 0.00023043 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.12 Bohr mag/cell iteration # 8 ecut= 45.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.68E-08, avg # of iterations = 3.0 total cpu time spent up to now is 219.7 secs total energy = -2677.37575110 Ry Harris-Foulkes estimate = -2677.37581729 Ry estimated scf accuracy < 0.00069546 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.12 Bohr mag/cell iteration # 9 ecut= 45.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.68E-08, avg # of iterations = 2.5 total cpu time spent up to now is 237.9 secs total energy = -2677.37581300 Ry Harris-Foulkes estimate = -2677.37579626 Ry estimated scf accuracy < 0.00001979 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.12 Bohr mag/cell iteration # 10 ecut= 45.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.30E-09, avg # of iterations = 3.5 total cpu time spent up to now is 261.9 secs total energy = -2677.37582149 Ry Harris-Foulkes estimate = -2677.37581779 Ry estimated scf accuracy < 0.00000796 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.13 Bohr mag/cell iteration # 11 ecut= 45.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 9.24E-10, avg # of iterations = 3.0 total cpu time spent up to now is 282.7 secs total energy = -2677.37582751 Ry Harris-Foulkes estimate = -2677.37582260 Ry estimated scf accuracy < 0.00000231 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.13 Bohr mag/cell iteration # 12 ecut= 45.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.68E-10, avg # of iterations = 4.0 total cpu time spent up to now is 308.0 secs total energy = -2677.37582944 Ry Harris-Foulkes estimate = -2677.37582838 Ry estimated scf accuracy < 0.00000050 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.13 Bohr mag/cell iteration # 13 ecut= 45.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 5.85E-11, avg # of iterations = 4.0 total cpu time spent up to now is 334.3 secs total energy = -2677.37582990 Ry Harris-Foulkes estimate = -2677.37582968 Ry estimated scf accuracy < 0.00000013 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.13 Bohr mag/cell iteration # 14 ecut= 45.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.49E-11, avg # of iterations = 3.5 Magnetic moment per site: atom: 1 charge: 2.0143 magn: 0.0019 constr: 0.0000 atom: 2 charge: 2.0133 magn: 0.0069 constr: 0.0000 atom: 3 charge: 2.0155 magn: 0.0000 constr: 0.0000 atom: 4 charge: 2.0133 magn: 0.0070 constr: 0.0000 atom: 5 charge: 2.0156 magn: 0.0001 constr: 0.0000 atom: 6 charge: 2.0152 magn: 0.0003 constr: 0.0000 atom: 7 charge: 2.0155 magn: 0.0000 constr: 0.0000 atom: 8 charge: 2.0152 magn: 0.0003 constr: 0.0000 atom: 9 charge: 2.0156 magn: -0.0000 constr: 0.0000 atom: 10 charge: 2.0157 magn: 0.0003 constr: 0.0000 atom: 11 charge: 2.0155 magn: 0.0000 constr: 0.0000 atom: 12 charge: 2.0157 magn: 0.0000 constr: 0.0000 atom: 13 charge: 2.0155 magn: 0.0000 constr: 0.0000 atom: 14 charge: 2.0152 magn: 0.0003 constr: 0.0000 atom: 15 charge: 2.0156 magn: -0.0000 constr: 0.0000 atom: 16 charge: 2.0157 magn: 0.0000 constr: 0.0000 atom: 17 charge: 2.0156 magn: -0.0000 constr: 0.0000 atom: 18 charge: 2.0156 magn: -0.0000 constr: 0.0000 atom: 19 charge: 2.0143 magn: 0.0019 constr: 0.0000 atom: 20 charge: 2.0157 magn: 0.0003 constr: 0.0000 atom: 21 charge: 2.0143 magn: 0.0019 constr: 0.0000 atom: 22 charge: 2.0133 magn: 0.0069 constr: 0.0000 atom: 23 charge: 2.0155 magn: 0.0000 constr: 0.0000 atom: 24 charge: 2.0157 magn: 0.0003 constr: 0.0000 atom: 25 charge: 2.0155 magn: 0.0000 constr: 0.0000 atom: 26 charge: 2.0157 magn: 0.0000 constr: 0.0000 atom: 27 charge: 2.0152 magn: -0.0004 constr: 0.0000 atom: 28 charge: 2.0158 magn: 0.0006 constr: 0.0000 atom: 29 charge: 2.0152 magn: 0.0014 constr: 0.0000 atom: 30 charge: 2.0158 magn: 0.0007 constr: 0.0000 atom: 31 charge: 2.0157 magn: -0.0001 constr: 0.0000 atom: 32 charge: 2.0156 magn: -0.0001 constr: 0.0000 atom: 33 charge: 2.0152 magn: 0.0014 constr: 0.0000 atom: 34 charge: 2.0156 magn: -0.0001 constr: 0.0000 atom: 35 charge: 2.0156 magn: 0.0000 constr: 0.0000 atom: 36 charge: 2.0151 magn: -0.0002 constr: 0.0000 atom: 37 charge: 2.0152 magn: 0.0014 constr: 0.0000 atom: 38 charge: 2.0156 magn: 0.0001 constr: 0.0000 atom: 39 charge: 2.0152 magn: 0.0014 constr: 0.0000 atom: 40 charge: 2.0156 magn: -0.0001 constr: 0.0000 atom: 41 charge: 2.0156 magn: 0.0000 constr: 0.0000 atom: 42 charge: 2.0156 magn: 0.0001 constr: 0.0000 atom: 43 charge: 2.0156 magn: 0.0000 constr: 0.0000 atom: 44 charge: 2.0156 magn: -0.0000 constr: 0.0000 atom: 45 charge: 2.0152 magn: -0.0004 constr: 0.0000 atom: 46 charge: 2.0151 magn: -0.0002 constr: 0.0000 atom: 47 charge: 2.0152 magn: -0.0004 constr: 0.0000 atom: 48 charge: 2.0158 magn: 0.0006 constr: 0.0000 atom: 49 charge: 2.0152 magn: 0.0014 constr: 0.0000 atom: 50 charge: 2.0151 magn: -0.0002 constr: 0.0000 atom: 51 charge: 2.0152 magn: 0.0014 constr: 0.0000 atom: 52 charge: 2.0156 magn: 0.0001 constr: 0.0000 atom: 53 charge: 2.0129 magn: 0.0026 constr: 0.0000 atom: 54 charge: 2.0146 magn: 0.0000 constr: 0.0000 atom: 55 charge: 2.0121 magn: 0.0078 constr: 0.0000 atom: 56 charge: 2.0146 magn: 0.0000 constr: 0.0000 atom: 57 charge: 2.0145 magn: -0.0000 constr: 0.0000 atom: 58 charge: 2.0142 magn: 0.0004 constr: 0.0000 atom: 59 charge: 2.0120 magn: 0.0078 constr: 0.0000 atom: 60 charge: 2.0142 magn: 0.0004 constr: 0.0000 atom: 61 charge: 2.0147 magn: 0.0001 constr: 0.0000 atom: 62 charge: 2.0145 magn: 0.0002 constr: 0.0000 atom: 63 charge: 2.0142 magn: 0.0007 constr: 0.0000 atom: 64 charge: 2.0147 magn: 0.0000 constr: 0.0000 atom: 65 charge: 2.0142 magn: 0.0007 constr: 0.0000 atom: 66 charge: 2.0143 magn: 0.0001 constr: 0.0000 atom: 67 charge: 2.0145 magn: -0.0000 constr: 0.0000 atom: 68 charge: 2.0147 magn: 0.0000 constr: 0.0000 atom: 69 charge: 2.0145 magn: -0.0000 constr: 0.0000 atom: 70 charge: 2.0146 magn: -0.0000 constr: 0.0000 atom: 71 charge: 1.9198 magn: 0.1460 constr: 0.0000 atom: 72 charge: 2.0144 magn: 0.0005 constr: 0.0000 atom: 73 charge: 2.0141 magn: 0.0013 constr: 0.0000 atom: 74 charge: 2.0144 magn: 0.0005 constr: 0.0000 atom: 75 charge: 2.0144 magn: 0.0004 constr: 0.0000 atom: 76 charge: 2.0146 magn: -0.0000 constr: 0.0000 atom: 77 charge: 2.0141 magn: 0.0013 constr: 0.0000 atom: 78 charge: 2.0146 magn: -0.0000 constr: 0.0000 atom: 79 charge: 2.0173 magn: 0.0000 constr: 0.0000 atom: 80 charge: 2.0149 magn: -0.0005 constr: 0.0000 atom: 81 charge: 2.0145 magn: -0.0006 constr: 0.0000 atom: 82 charge: 2.0145 magn: -0.0001 constr: 0.0000 atom: 83 charge: 2.0145 magn: -0.0006 constr: 0.0000 atom: 84 charge: 2.0148 magn: -0.0003 constr: 0.0000 atom: 85 charge: 2.0146 magn: -0.0001 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: -0.0001 constr: 0.0000 atom: 89 charge: 2.0143 magn: -0.0000 constr: 0.0000 atom: 90 charge: 2.0140 magn: -0.0001 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: 2.0146 magn: -0.0006 constr: 0.0000 atom: 94 charge: 2.0146 magn: -0.0001 constr: 0.0000 atom: 95 charge: 2.0146 magn: -0.0001 constr: 0.0000 atom: 96 charge: 2.0146 magn: -0.0001 constr: 0.0000 atom: 97 charge: 2.0145 magn: -0.0001 constr: 0.0000 atom: 98 charge: 1.9705 magn: 0.0015 constr: 0.0000 atom: 99 charge: 2.0058 magn: 0.0003 constr: 0.0000 atom: 100 charge: 2.0146 magn: -0.0001 constr: 0.0000 atom: 101 charge: 2.0058 magn: 0.0003 constr: 0.0000 atom: 102 charge: 2.0082 magn: -0.0042 constr: 0.0000 atom: 103 charge: 2.0146 magn: -0.0001 constr: 0.0000 atom: 104 charge: 2.0146 magn: -0.0001 constr: 0.0000 atom: 105 charge: 2.0146 magn: -0.0001 constr: 0.0000 atom: 106 charge: 2.0143 magn: 0.0005 constr: 0.0000 atom: 107 charge: 2.0144 magn: 0.0005 constr: 0.0000 atom: 108 charge: 2.0146 magn: 0.0000 constr: 0.0000 atom: 109 charge: 2.0142 magn: 0.0007 constr: 0.0000 atom: 110 charge: 2.0144 magn: 0.0004 constr: 0.0000 atom: 111 charge: 2.0145 magn: -0.0000 constr: 0.0000 atom: 112 charge: 2.0143 magn: 0.0001 constr: 0.0000 atom: 113 charge: 2.0146 magn: -0.0000 constr: 0.0000 atom: 114 charge: 2.0142 magn: 0.0004 constr: 0.0000 atom: 115 charge: 2.0145 magn: -0.0000 constr: 0.0000 atom: 116 charge: 2.0141 magn: 0.0013 constr: 0.0000 atom: 117 charge: 2.0120 magn: 0.0077 constr: 0.0000 atom: 118 charge: 2.0147 magn: 0.0000 constr: 0.0000 atom: 119 charge: 2.0146 magn: -0.0000 constr: 0.0000 atom: 120 charge: 2.0142 magn: 0.0004 constr: 0.0000 atom: 121 charge: 2.0145 magn: -0.0000 constr: 0.0000 atom: 122 charge: 2.0173 magn: 0.0000 constr: 0.0000 atom: 123 charge: 2.0147 magn: 0.0001 constr: 0.0000 atom: 124 charge: 2.0146 magn: -0.0000 constr: 0.0000 atom: 125 charge: 1.9200 magn: 0.1472 constr: 0.0000 atom: 126 charge: 2.0129 magn: 0.0026 constr: 0.0000 atom: 127 charge: 2.0145 magn: 0.0003 constr: 0.0000 atom: 128 charge: 2.0144 magn: 0.0005 constr: 0.0000 atom: 129 charge: 2.0146 magn: 0.0000 constr: 0.0000 atom: 130 charge: 2.0142 magn: 0.0007 constr: 0.0000 atom: 131 charge: 2.0141 magn: 0.0013 constr: 0.0000 atom: 132 charge: 2.0120 magn: 0.0078 constr: 0.0000 atom: 133 charge: 2.0147 magn: 0.0000 constr: 0.0000 atom: 134 charge: 2.0057 magn: 0.0003 constr: 0.0000 atom: 135 charge: 2.0145 magn: -0.0006 constr: 0.0000 atom: 136 charge: 2.0140 magn: -0.0001 constr: 0.0000 atom: 137 charge: 2.0082 magn: -0.0042 constr: 0.0000 atom: 138 charge: 2.0148 magn: -0.0003 constr: 0.0000 atom: 139 charge: 2.0146 magn: -0.0006 constr: 0.0000 atom: 140 charge: 2.0146 magn: -0.0001 constr: 0.0000 atom: 141 charge: 2.0146 magn: -0.0001 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: -0.0001 constr: 0.0000 atom: 146 charge: 2.0146 magn: -0.0001 constr: 0.0000 atom: 147 charge: 2.0146 magn: -0.0001 constr: 0.0000 atom: 148 charge: 2.0146 magn: -0.0001 constr: 0.0000 atom: 149 charge: 2.0143 magn: 0.0005 constr: 0.0000 atom: 150 charge: 2.0146 magn: -0.0001 constr: 0.0000 atom: 151 charge: 2.0145 magn: -0.0001 constr: 0.0000 atom: 152 charge: 1.9706 magn: 0.0015 constr: 0.0000 atom: 153 charge: 2.0149 magn: -0.0004 constr: 0.0000 atom: 154 charge: 2.0143 magn: -0.0000 constr: 0.0000 atom: 155 charge: 2.0057 magn: 0.0003 constr: 0.0000 atom: 156 charge: 2.0145 magn: -0.0006 constr: 0.0000 atom: 157 charge: 2.0140 magn: -0.0001 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: -0.0001 constr: 0.0000 atom: 161 charge: 2.0144 magn: 0.0005 constr: 0.0000 atom: 162 charge: 2.0144 magn: 0.0004 constr: 0.0000 atom: 163 charge: 2.0146 magn: -0.0000 constr: 0.0000 atom: 164 charge: 2.0146 magn: 0.0000 constr: 0.0000 atom: 165 charge: 2.0145 magn: -0.0000 constr: 0.0000 atom: 166 charge: 2.0142 magn: 0.0004 constr: 0.0000 atom: 167 charge: 2.0142 magn: 0.0007 constr: 0.0000 atom: 168 charge: 2.0143 magn: 0.0001 constr: 0.0000 atom: 169 charge: 2.0145 magn: -0.0000 constr: 0.0000 atom: 170 charge: 2.0141 magn: 0.0013 constr: 0.0000 atom: 171 charge: 2.0146 magn: -0.0000 constr: 0.0000 atom: 172 charge: 2.0173 magn: 0.0000 constr: 0.0000 atom: 173 charge: 2.0120 magn: 0.0077 constr: 0.0000 atom: 174 charge: 2.0142 magn: 0.0004 constr: 0.0000 atom: 175 charge: 2.0147 magn: 0.0001 constr: 0.0000 atom: 176 charge: 2.0147 magn: 0.0000 constr: 0.0000 atom: 177 charge: 2.0145 magn: -0.0000 constr: 0.0000 atom: 178 charge: 2.0146 magn: -0.0000 constr: 0.0000 atom: 179 charge: 1.9199 magn: 0.1463 constr: 0.0000 atom: 180 charge: 2.0144 magn: 0.0005 constr: 0.0000 atom: 181 charge: 2.0141 magn: 0.0013 constr: 0.0000 atom: 182 charge: 2.0129 magn: 0.0026 constr: 0.0000 atom: 183 charge: 2.0146 magn: 0.0000 constr: 0.0000 atom: 184 charge: 2.0121 magn: 0.0078 constr: 0.0000 atom: 185 charge: 2.0145 magn: 0.0002 constr: 0.0000 atom: 186 charge: 2.0142 magn: 0.0007 constr: 0.0000 atom: 187 charge: 2.0147 magn: 0.0000 constr: 0.0000 atom: 188 charge: 2.0057 magn: 0.0003 constr: 0.0000 atom: 189 charge: 2.0082 magn: -0.0042 constr: 0.0000 atom: 190 charge: 2.0146 magn: -0.0001 constr: 0.0000 atom: 191 charge: 2.0145 magn: -0.0006 constr: 0.0000 atom: 192 charge: 2.0148 magn: -0.0003 constr: 0.0000 atom: 193 charge: 2.0146 magn: -0.0001 constr: 0.0000 atom: 194 charge: 2.0140 magn: -0.0001 constr: 0.0000 atom: 195 charge: 2.0146 magn: -0.0006 constr: 0.0000 atom: 196 charge: 2.0146 magn: -0.0001 constr: 0.0000 atom: 197 charge: 2.0146 magn: -0.0001 constr: 0.0000 atom: 198 charge: 2.0146 magn: -0.0001 constr: 0.0000 atom: 199 charge: 2.0143 magn: 0.0005 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: -0.0001 constr: 0.0000 atom: 203 charge: 2.0146 magn: -0.0001 constr: 0.0000 atom: 204 charge: 2.0146 magn: -0.0001 constr: 0.0000 atom: 205 charge: 2.0145 magn: -0.0001 constr: 0.0000 atom: 206 charge: 1.9706 magn: 0.0015 constr: 0.0000 atom: 207 charge: 2.0058 magn: 0.0003 constr: 0.0000 atom: 208 charge: 2.0146 magn: -0.0001 constr: 0.0000 atom: 209 charge: 2.0149 magn: -0.0005 constr: 0.0000 atom: 210 charge: 2.0145 magn: -0.0006 constr: 0.0000 atom: 211 charge: 2.0145 magn: -0.0001 constr: 0.0000 atom: 212 charge: 2.0143 magn: -0.0000 constr: 0.0000 atom: 213 charge: 2.0140 magn: -0.0001 constr: 0.0000 atom: 214 charge: 2.0146 magn: -0.0001 constr: 0.0000 atom: 215 charge: 3.0610 magn: -0.0011 constr: 0.0000 total cpu time spent up to now is 358.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 21106 PWs) bands (ev): -8.2173 -7.2704 -7.2161 -7.2161 -7.2024 -7.2024 -7.0935 -6.3808 -6.2167 -6.2155 -6.2155 -6.2044 -6.2044 -6.1987 -6.1987 -6.1736 -6.1569 -6.1568 -5.9574 -5.3526 -5.2193 -5.2161 -5.2161 -5.1957 -5.1783 -5.1783 -5.0380 -4.3348 -4.2072 -4.2071 -4.1863 -4.1863 -4.1132 -3.6880 -3.2987 -3.2987 -3.2986 -3.2903 -3.2871 -3.2870 -3.2820 -3.2813 -3.2813 -3.2773 -3.2743 -3.2743 -3.2698 -3.2698 -3.2628 -3.2553 -3.2553 -3.2399 -3.2399 -3.2189 -3.1565 -3.1565 -2.9594 -2.7229 -2.4943 -2.4943 -2.4918 -2.4918 -2.4914 -2.4879 -2.4856 -2.4856 -2.4808 -2.4808 -2.4784 -2.4780 -2.4780 -2.4768 -2.4657 -2.4656 -2.4627 -2.4442 -2.4442 -2.4185 -2.3256 -2.3255 -1.6685 -0.9766 -0.8137 -0.8137 -0.8098 -0.8097 -0.7996 -0.7936 -0.7925 -0.7925 -0.7421 -0.7420 -0.4149 0.4025 0.4865 0.4865 0.5031 0.5031 0.5482 0.7652 1.0006 1.0006 1.0070 1.0086 1.0086 1.0092 1.0092 1.0124 1.0162 1.0162 1.0172 1.0218 1.0240 1.0240 1.0328 1.0400 1.0400 1.0434 1.0733 1.0733 1.1137 1.1137 1.1653 1.1949 1.2090 1.2090 1.2137 1.2137 1.2152 1.2171 1.2171 1.2205 1.2269 1.2269 1.2312 1.2326 1.2326 1.2341 1.2424 1.2424 1.2587 1.2588 1.2603 1.4389 1.5225 1.5226 1.9932 2.2541 2.3001 2.3001 2.3085 2.3172 2.3172 2.3234 2.3260 2.3260 2.4132 2.4132 3.2407 3.8061 3.8431 3.8431 3.8586 3.8586 3.8601 3.8638 3.8638 3.8700 3.8712 3.8750 3.8750 3.8757 3.8865 3.9010 3.9010 4.0122 4.0122 4.0248 4.0368 4.4663 4.5045 4.5045 4.5359 4.5392 4.5405 4.5405 4.5444 4.5445 4.5445 4.5556 4.5556 4.5597 4.5597 4.5667 4.5668 4.5702 4.5709 4.5823 4.5823 4.5926 4.7290 4.7291 5.3537 5.3876 5.3876 5.4073 5.4103 5.4104 5.4130 5.4130 5.4131 5.4156 5.4198 5.4198 5.4229 5.4273 5.4273 5.4452 5.4453 5.4584 5.4666 5.4840 5.4841 5.5913 5.5913 5.5979 5.6235 5.8743 5.8743 5.8905 5.9133 5.9146 5.9211 5.9211 5.9223 5.9223 5.9235 5.9235 5.9315 5.9315 5.9367 5.9408 5.9449 5.9595 5.9595 5.9685 5.9685 5.9795 6.0374 6.0470 6.0470 6.0808 6.0808 6.3160 6.3306 6.3306 6.9277 6.9277 6.9460 6.9466 6.9996 6.9996 7.0099 7.5110 7.5110 7.5419 7.5419 7.5421 7.5547 7.5547 7.5637 7.5777 7.6148 7.6148 7.8685 7.8685 7.8814 7.9204 7.9204 7.9208 7.9345 7.9408 7.9421 7.9421 7.9848 7.9848 7.9982 8.1806 8.1806 8.1863 8.2350 8.2355 8.2355 8.2388 8.2427 8.2428 8.2437 8.2437 8.2479 8.2482 8.2528 8.2528 8.2654 8.2654 8.2670 8.2762 8.2762 8.2969 8.3051 8.3051 8.3565 8.3566 8.3650 8.4114 8.4139 8.4139 8.4171 8.4199 8.4199 8.4224 8.4259 8.4260 8.4260 8.4281 8.4281 8.4297 8.4297 8.4303 8.4355 8.4355 8.4385 8.4421 8.4421 8.4438 8.4527 8.4559 8.4559 8.4616 8.4680 8.4680 8.4804 8.4913 8.4913 8.5100 8.5100 8.5144 8.5486 8.5487 8.5487 8.5569 8.5581 8.5581 8.5804 8.6089 8.6090 8.9897 8.9954 8.9954 9.2019 9.2019 9.2481 9.2546 9.2572 9.2572 9.2620 9.2634 9.2634 9.2709 9.2753 9.2753 9.2777 9.2789 9.2789 9.2791 9.2898 9.2898 9.3189 9.3255 9.3255 9.9547 10.1164 10.1209 10.1210 10.6328 10.6328 10.6584 10.6603 10.6603 10.6612 10.6798 10.6798 10.6966 10.7626 10.7626 10.7665 10.8693 10.8693 10.9084 10.9101 10.9101 10.9147 10.9147 10.9181 10.9354 10.9354 10.9369 10.9369 10.9404 10.9833 10.9833 10.9918 11.0131 11.0131 11.3022 11.5862 11.6053 11.6054 11.8389 11.8389 11.8412 11.8555 11.8623 11.8623 11.8647 11.8887 11.8887 12.9355 13.0683 13.0683 13.7399 14.5023 14.5030 17.3956 17.4369 17.4369 17.4700 17.4700 17.4887 17.9366 18.0667 18.0667 18.0712 18.0712 18.1099 18.1881 18.1881 18.2297 18.2683 18.2683 18.2822 18.8793 18.8793 18.8896 19.3651 19.6259 19.6259 19.6307 19.6336 19.6336 19.6635 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 21106 PWs) bands (ev): -8.2143 -7.2688 -7.2145 -7.2145 -7.1993 -7.1992 -7.0857 -6.3789 -6.2149 -6.2137 -6.2137 -6.2033 -6.2033 -6.1971 -6.1970 -6.1721 -6.1487 -6.1487 -5.9428 -5.3507 -5.2172 -5.2126 -5.2126 -5.1936 -5.1724 -5.1724 -5.0253 -4.3310 -4.2043 -4.2043 -4.1811 -4.1810 -4.1084 -3.6815 -3.2965 -3.2964 -3.2963 -3.2883 -3.2855 -3.2855 -3.2806 -3.2803 -3.2803 -3.2747 -3.2722 -3.2722 -3.2692 -3.2692 -3.2624 -3.2511 -3.2511 -3.2369 -3.2369 -3.2175 -3.1392 -3.1391 -2.9505 -2.7209 -2.4933 -2.4933 -2.4909 -2.4898 -2.4898 -2.4857 -2.4841 -2.4841 -2.4794 -2.4794 -2.4756 -2.4756 -2.4752 -2.4726 -2.4633 -2.4633 -2.4606 -2.4411 -2.4411 -2.4155 -2.2914 -2.2912 -1.6255 -0.9719 -0.8109 -0.8108 -0.8065 -0.8065 -0.7969 -0.7919 -0.7906 -0.7906 -0.7256 -0.7256 -0.3818 0.4108 0.4887 0.4887 0.5082 0.5082 0.5514 0.7750 1.0029 1.0029 1.0096 1.0096 1.0099 1.0099 1.0111 1.0125 1.0178 1.0178 1.0189 1.0222 1.0249 1.0250 1.0356 1.0433 1.0433 1.0463 1.0774 1.0774 1.1271 1.1271 1.1682 1.1979 1.2106 1.2107 1.2148 1.2148 1.2157 1.2182 1.2182 1.2216 1.2283 1.2283 1.2329 1.2354 1.2354 1.2373 1.2451 1.2451 1.2691 1.2691 1.2761 1.4492 1.5589 1.5590 2.0087 2.2630 2.3020 2.3020 2.3130 2.3191 2.3191 2.3242 2.3287 2.3287 2.4422 2.4423 3.2933 3.8100 3.8449 3.8449 3.8611 3.8614 3.8614 3.8659 3.8659 3.8708 3.8740 3.8767 3.8767 3.8777 3.8935 3.9080 3.9080 4.0214 4.0214 4.0310 4.0483 4.4788 4.5077 4.5077 4.5371 4.5400 4.5426 4.5426 4.5450 4.5460 4.5460 4.5571 4.5571 4.5620 4.5620 4.5697 4.5697 4.5732 4.5769 4.5878 4.5878 4.5979 4.7601 4.7603 5.3650 5.3909 5.3909 5.4082 5.4110 5.4110 5.4137 5.4137 5.4138 5.4164 5.4215 5.4215 5.4253 5.4282 5.4282 5.4485 5.4485 5.4612 5.4744 5.4926 5.4927 5.5987 5.5988 5.6001 5.6514 5.8767 5.8767 5.8949 5.9150 5.9166 5.9227 5.9227 5.9235 5.9235 5.9257 5.9257 5.9330 5.9330 5.9394 5.9443 5.9487 5.9656 5.9656 5.9763 5.9763 5.9854 6.0477 6.0539 6.0539 6.0879 6.0879 6.3290 6.3582 6.3582 6.9308 6.9308 6.9513 6.9921 7.0083 7.0083 7.0294 7.5153 7.5153 7.5429 7.5429 7.5446 7.5590 7.5590 7.5683 7.5842 7.6222 7.6222 7.8709 7.8709 7.9033 7.9217 7.9217 7.9225 7.9440 7.9460 7.9482 7.9482 7.9887 7.9887 8.0019 8.1862 8.1863 8.1907 8.2362 8.2362 8.2363 8.2400 8.2444 8.2444 8.2451 8.2451 8.2495 8.2498 8.2547 8.2547 8.2715 8.2726 8.2726 8.2801 8.2801 8.2984 8.3080 8.3080 8.3584 8.3584 8.3716 8.4122 8.4153 8.4153 8.4194 8.4213 8.4213 8.4242 8.4270 8.4270 8.4272 8.4292 8.4292 8.4312 8.4318 8.4318 8.4374 8.4374 8.4413 8.4431 8.4431 8.4441 8.4593 8.4594 8.4594 8.4658 8.4741 8.4741 8.4960 8.5001 8.5002 8.5118 8.5118 8.5161 8.5516 8.5580 8.5601 8.5601 8.5638 8.5639 8.5958 8.6311 8.6311 8.9955 9.0073 9.0073 9.2050 9.2051 9.2497 9.2552 9.2579 9.2579 9.2641 9.2655 9.2655 9.2724 9.2760 9.2761 9.2796 9.2817 9.2817 9.2833 9.2982 9.2983 9.3388 9.3433 9.3434 10.0325 10.1699 10.1700 10.2712 10.6381 10.6381 10.6610 10.6610 10.6613 10.6626 10.6872 10.6872 10.7058 10.7660 10.7661 10.7713 10.8714 10.8714 10.9109 10.9127 10.9127 10.9169 10.9169 10.9221 10.9415 10.9415 10.9442 10.9442 10.9496 10.9883 10.9883 10.9985 11.0180 11.0180 11.4152 11.6182 11.6260 11.6260 11.8425 11.8429 11.8430 11.8564 11.8636 11.8637 11.8714 11.8969 11.8969 13.0015 13.1075 13.1076 13.9227 15.2525 15.2549 17.4021 17.4398 17.4398 17.4743 17.4743 17.4944 17.9393 18.0711 18.0711 18.0755 18.0755 18.1133 18.1908 18.1908 18.2417 18.2748 18.2748 18.2884 18.8845 18.8845 18.8954 19.3723 19.6274 19.6274 19.6318 19.6414 19.6414 19.6692 the Fermi energy is 14.5216 ev ! total energy = -2677.37583003 Ry Harris-Foulkes estimate = -2677.37582995 Ry estimated scf accuracy < 0.00000004 Ry The total energy is the sum of the following terms: one-electron contribution = 863.08985466 Ry hartree contribution = 215.24458574 Ry xc contribution = -1008.67769830 Ry ewald contribution = -2747.02929037 Ry smearing contrib. (-TS) = -0.00328177 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.13 Bohr mag/cell convergence has been achieved in 14 iterations Writing output data file x0.save/ init_run : 13.91s CPU 14.13s WALL ( 1 calls) electrons : 337.86s CPU 343.50s WALL ( 1 calls) Called by init_run: wfcinit : 10.44s CPU 10.54s WALL ( 1 calls) potinit : 0.71s CPU 0.74s WALL ( 1 calls) hinit0 : 0.55s CPU 0.57s WALL ( 1 calls) Called by electrons: c_bands : 282.14s CPU 285.63s WALL ( 14 calls) sum_band : 38.85s CPU 39.75s WALL ( 14 calls) v_of_rho : 8.32s CPU 8.50s WALL ( 15 calls) newd : 6.92s CPU 7.52s WALL ( 15 calls) mix_rho : 1.65s CPU 1.71s WALL ( 14 calls) Called by c_bands: init_us_2 : 1.46s CPU 1.48s WALL ( 58 calls) regterg : 277.16s CPU 280.47s WALL ( 28 calls) Called by sum_band: sum_band:bec : 0.10s CPU 0.10s WALL ( 28 calls) addusdens : 5.10s CPU 5.67s WALL ( 14 calls) Called by *egterg: h_psi : 129.62s CPU 130.69s WALL ( 149 calls) s_psi : 22.48s CPU 22.52s WALL ( 149 calls) g_psi : 0.39s CPU 0.40s WALL ( 119 calls) rdiaghg : 93.76s CPU 93.90s WALL ( 147 calls) Called by h_psi: h_psi:pot : 129.06s CPU 130.13s WALL ( 149 calls) h_psi:calbec : 22.58s CPU 22.79s WALL ( 149 calls) vloc_psi : 84.03s CPU 84.84s WALL ( 149 calls) add_vuspsi : 22.45s CPU 22.50s WALL ( 149 calls) General routines calbec : 31.10s CPU 31.35s WALL ( 177 calls) fft : 6.94s CPU 7.23s WALL ( 308 calls) ffts : 0.19s CPU 0.20s WALL ( 58 calls) fftw : 76.90s CPU 77.73s WALL ( 39060 calls) interpolate : 0.79s CPU 0.82s WALL ( 30 calls) Parallel routines fft_scatt_xy : 14.57s CPU 14.71s WALL ( 39426 calls) fft_scatt_yz : 10.83s CPU 11.36s WALL ( 39426 calls) PWSCF : 5m53.33s CPU 6m 2.31s WALL This run was terminated on: 17:28:18 12Oct2019 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=