Program PWSCF v.6.4.1 starts on 21Feb2020 at 14:29:32 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 & OpenMP), running on 120 processor cores Number of MPI processes: 120 Threads/MPI process: 1 MPI processes distributed on 3 nodes R & G space division: proc/nbgrp/npool/nimage = 120 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 ------------------------------------------------- Parameters for Dispersion (Grimme-D2) Correction: ------------------------------------------------- atom VdW radius C_6 C 2.744 60.710 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Found symmetry operation: I + ( -0.0000 0.0667 0.0000) This is a supercell, fractional translations are disabled 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 668 668 169 115492 115492 14773 Max 669 669 170 115499 115499 14782 Sum 80275 80275 20371 13859581 13859581 1773233 bravais-lattice index = 0 lattice parameter (alat) = 69.6607 a.u. unit-cell volume = 220735.0952 (a.u.)^3 number of atoms/cell = 450 number of atomic types = 1 number of electrons = 1800.00 number of Kohn-Sham states= 950 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.3500 number of iterations used = 4 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 69.660663 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) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.754011 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 1.326240 ) PseudoPot. # 1 for C read from file: /gscratch/stf/xivi76/peptide/C.upf MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686 Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1248 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 atomic species valence mass pseudopotential C 4.00 12.01070 C ( 1.00) 24 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0333333 0.0192450 0.0000000 ) 2 C tau( 2) = ( 0.0666666 0.0769800 0.0000000 ) 3 C tau( 3) = ( 0.1000000 0.1347151 0.0000000 ) 4 C tau( 4) = ( 0.1333333 0.1924501 0.0000000 ) 5 C tau( 5) = ( 0.1666667 0.2501851 0.0000000 ) 6 C tau( 6) = ( 0.2000000 0.3079201 0.0000000 ) 7 C tau( 7) = ( 0.2333334 0.3656551 0.0000000 ) 8 C tau( 8) = ( 0.2666667 0.4233902 0.0000000 ) 9 C tau( 9) = ( 0.3000000 0.4811252 0.0000000 ) 10 C tau( 10) = ( 0.3333333 0.5388602 0.0000000 ) 11 C tau( 11) = ( 0.3666667 0.5965953 0.0000000 ) 12 C tau( 12) = ( 0.4000000 0.6543303 0.0000000 ) 13 C tau( 13) = ( 0.4333333 0.7120653 0.0000000 ) 14 C tau( 14) = ( 0.4666667 0.7698004 0.0000000 ) 15 C tau( 15) = ( 0.5000000 0.8275354 0.0000000 ) 16 C tau( 16) = ( 0.1000000 0.0192450 0.0000000 ) 17 C tau( 17) = ( 0.1333333 0.0769800 0.0000000 ) 18 C tau( 18) = ( 0.1666666 0.1347151 0.0000000 ) 19 C tau( 19) = ( 0.2000000 0.1924501 0.0000000 ) 20 C tau( 20) = ( 0.2333333 0.2501851 0.0000000 ) 21 C tau( 21) = ( 0.2666667 0.3079201 0.0000000 ) 22 C tau( 22) = ( 0.3000000 0.3656551 0.0000000 ) 23 C tau( 23) = ( 0.3333334 0.4233902 0.0000000 ) 24 C tau( 24) = ( 0.3666667 0.4811252 0.0000000 ) 25 C tau( 25) = ( 0.4000000 0.5388603 0.0000000 ) 26 C tau( 26) = ( 0.4333333 0.5965953 0.0000000 ) 27 C tau( 27) = ( 0.4666666 0.6543303 0.0000000 ) 28 C tau( 28) = ( 0.5000000 0.7120654 0.0000000 ) 29 C tau( 29) = ( 0.5333333 0.7698004 0.0000000 ) 30 C tau( 30) = ( 0.5666667 0.8275354 0.0000000 ) 31 C tau( 31) = ( 0.1666667 0.0192450 0.0000000 ) 32 C tau( 32) = ( 0.2000000 0.0769800 0.0000000 ) 33 C tau( 33) = ( 0.2333333 0.1347151 0.0000000 ) 34 C tau( 34) = ( 0.2666667 0.1924501 0.0000000 ) 35 C tau( 35) = ( 0.3000000 0.2501851 0.0000000 ) 36 C tau( 36) = ( 0.3333333 0.3079201 0.0000000 ) 37 C tau( 37) = ( 0.3666667 0.3656552 0.0000000 ) 38 C tau( 38) = ( 0.4000000 0.4233902 0.0000000 ) 39 C tau( 39) = ( 0.4333334 0.4811252 0.0000000 ) 40 C tau( 40) = ( 0.4666667 0.5388603 0.0000000 ) 41 C tau( 41) = ( 0.5000000 0.5965953 0.0000000 ) 42 C tau( 42) = ( 0.5333334 0.6543303 0.0000000 ) 43 C tau( 43) = ( 0.5666667 0.7120653 0.0000000 ) 44 C tau( 44) = ( 0.6000000 0.7698004 0.0000000 ) 45 C tau( 45) = ( 0.6333333 0.8275354 0.0000000 ) 46 C tau( 46) = ( 0.2333333 0.0192450 0.0000000 ) 47 C tau( 47) = ( 0.2666667 0.0769800 0.0000000 ) 48 C tau( 48) = ( 0.3000000 0.1347151 0.0000000 ) 49 C tau( 49) = ( 0.3333333 0.1924501 0.0000000 ) 50 C tau( 50) = ( 0.3666667 0.2501851 0.0000000 ) 51 C tau( 51) = ( 0.4000000 0.3079201 0.0000000 ) 52 C tau( 52) = ( 0.4333334 0.3656552 0.0000000 ) 53 C tau( 53) = ( 0.4666667 0.4233902 0.0000000 ) 54 C tau( 54) = ( 0.5000000 0.4811252 0.0000000 ) 55 C tau( 55) = ( 0.5333333 0.5388603 0.0000000 ) 56 C tau( 56) = ( 0.5666667 0.5965953 0.0000000 ) 57 C tau( 57) = ( 0.6000000 0.6543303 0.0000000 ) 58 C tau( 58) = ( 0.6333334 0.7120653 0.0000000 ) 59 C tau( 59) = ( 0.6666667 0.7698003 0.0000000 ) 60 C tau( 60) = ( 0.7000000 0.8275354 0.0000000 ) 61 C tau( 61) = ( 0.3000000 0.0192450 0.0000000 ) 62 C tau( 62) = ( 0.3333333 0.0769800 0.0000000 ) 63 C tau( 63) = ( 0.3666666 0.1347151 0.0000000 ) 64 C tau( 64) = ( 0.4000000 0.1924501 0.0000000 ) 65 C tau( 65) = ( 0.4333333 0.2501851 0.0000000 ) 66 C tau( 66) = ( 0.4666667 0.3079201 0.0000000 ) 67 C tau( 67) = ( 0.5000000 0.3656552 0.0000000 ) 68 C tau( 68) = ( 0.5333333 0.4233902 0.0000000 ) 69 C tau( 69) = ( 0.5666666 0.4811252 0.0000000 ) 70 C tau( 70) = ( 0.6000000 0.5388603 0.0000000 ) 71 C tau( 71) = ( 0.6333333 0.5965953 0.0000000 ) 72 C tau( 72) = ( 0.6666667 0.6543303 0.0000000 ) 73 C tau( 73) = ( 0.7000000 0.7120653 0.0000000 ) 74 C tau( 74) = ( 0.7333334 0.7698003 0.0000000 ) 75 C tau( 75) = ( 0.7666667 0.8275354 0.0000000 ) 76 C tau( 76) = ( 0.3666667 0.0192450 0.0000000 ) 77 C tau( 77) = ( 0.4000000 0.0769801 0.0000000 ) 78 C tau( 78) = ( 0.4333333 0.1347151 0.0000000 ) 79 C tau( 79) = ( 0.4666667 0.1924501 0.0000000 ) 80 C tau( 80) = ( 0.5000000 0.2501851 0.0000000 ) 81 C tau( 81) = ( 0.5333333 0.3079201 0.0000000 ) 82 C tau( 82) = ( 0.5666666 0.3656552 0.0000000 ) 83 C tau( 83) = ( 0.6000000 0.4233902 0.0000000 ) 84 C tau( 84) = ( 0.6333333 0.4811252 0.0000000 ) 85 C tau( 85) = ( 0.6666667 0.5388602 0.0000000 ) 86 C tau( 86) = ( 0.7000000 0.5965953 0.0000000 ) 87 C tau( 87) = ( 0.7333333 0.6543303 0.0000000 ) 88 C tau( 88) = ( 0.7666667 0.7120653 0.0000000 ) 89 C tau( 89) = ( 0.8000000 0.7698004 0.0000000 ) 90 C tau( 90) = ( 0.8333333 0.8275354 0.0000000 ) 91 C tau( 91) = ( 0.4333333 0.0192450 0.0000000 ) 92 C tau( 92) = ( 0.4666666 0.0769801 0.0000000 ) 93 C tau( 93) = ( 0.5000000 0.1347151 0.0000000 ) 94 C tau( 94) = ( 0.5333333 0.1924501 0.0000000 ) 95 C tau( 95) = ( 0.5666667 0.2501851 0.0000000 ) 96 C tau( 96) = ( 0.6000000 0.3079201 0.0000000 ) 97 C tau( 97) = ( 0.6333333 0.3656552 0.0000000 ) 98 C tau( 98) = ( 0.6666666 0.4233902 0.0000000 ) 99 C tau( 99) = ( 0.7000000 0.4811252 0.0000000 ) 100 C tau( 100) = ( 0.7333333 0.5388602 0.0000000 ) 101 C tau( 101) = ( 0.7666667 0.5965953 0.0000000 ) 102 C tau( 102) = ( 0.8000000 0.6543303 0.0000000 ) 103 C tau( 103) = ( 0.8333334 0.7120653 0.0000000 ) 104 C tau( 104) = ( 0.8666667 0.7698004 0.0000000 ) 105 C tau( 105) = ( 0.9000000 0.8275354 0.0000000 ) 106 C tau( 106) = ( 0.5000000 0.0192451 0.0000000 ) 107 C tau( 107) = ( 0.5333334 0.0769801 0.0000000 ) 108 C tau( 108) = ( 0.5666667 0.1347151 0.0000000 ) 109 C tau( 109) = ( 0.6000000 0.1924501 0.0000000 ) 110 C tau( 110) = ( 0.6333333 0.2501851 0.0000000 ) 111 C tau( 111) = ( 0.6666667 0.3079201 0.0000000 ) 112 C tau( 112) = ( 0.7000000 0.3656551 0.0000000 ) 113 C tau( 113) = ( 0.7333333 0.4233902 0.0000000 ) 114 C tau( 114) = ( 0.7666666 0.4811252 0.0000000 ) 115 C tau( 115) = ( 0.8000000 0.5388602 0.0000000 ) 116 C tau( 116) = ( 0.8333333 0.5965953 0.0000000 ) 117 C tau( 117) = ( 0.8666667 0.6543303 0.0000000 ) 118 C tau( 118) = ( 0.9000000 0.7120653 0.0000000 ) 119 C tau( 119) = ( 0.9333333 0.7698004 0.0000000 ) 120 C tau( 120) = ( 0.9666667 0.8275354 0.0000000 ) 121 C tau( 121) = ( 0.5666667 0.0192450 0.0000000 ) 122 C tau( 122) = ( 0.6000000 0.0769801 0.0000000 ) 123 C tau( 123) = ( 0.6333334 0.1347151 0.0000000 ) 124 C tau( 124) = ( 0.6666667 0.1924501 0.0000000 ) 125 C tau( 125) = ( 0.7000000 0.2501851 0.0000000 ) 126 C tau( 126) = ( 0.7333333 0.3079201 0.0000000 ) 127 C tau( 127) = ( 0.7666666 0.3656551 0.0000000 ) 128 C tau( 128) = ( 0.8000000 0.4233902 0.0000000 ) 129 C tau( 129) = ( 0.8333333 0.4811252 0.0000000 ) 130 C tau( 130) = ( 0.8666667 0.5388602 0.0000000 ) 131 C tau( 131) = ( 0.9000000 0.5965953 0.0000000 ) 132 C tau( 132) = ( 0.9333333 0.6543303 0.0000000 ) 133 C tau( 133) = ( 0.9666667 0.7120654 0.0000000 ) 134 C tau( 134) = ( 1.0000000 0.7698004 0.0000000 ) 135 C tau( 135) = ( 1.0333333 0.8275354 0.0000000 ) 136 C tau( 136) = ( 0.6333333 0.0192450 0.0000000 ) 137 C tau( 137) = ( 0.6666667 0.0769800 0.0000000 ) 138 C tau( 138) = ( 0.7000000 0.1347151 0.0000000 ) 139 C tau( 139) = ( 0.7333333 0.1924501 0.0000000 ) 140 C tau( 140) = ( 0.7666667 0.2501851 0.0000000 ) 141 C tau( 141) = ( 0.8000000 0.3079201 0.0000000 ) 142 C tau( 142) = ( 0.8333333 0.3656552 0.0000000 ) 143 C tau( 143) = ( 0.8666666 0.4233902 0.0000000 ) 144 C tau( 144) = ( 0.9000000 0.4811252 0.0000000 ) 145 C tau( 145) = ( 0.9333333 0.5388602 0.0000000 ) 146 C tau( 146) = ( 0.9666667 0.5965953 0.0000000 ) 147 C tau( 147) = ( 1.0000000 0.6543303 0.0000000 ) 148 C tau( 148) = ( 1.0333333 0.7120654 0.0000000 ) 149 C tau( 149) = ( 1.0666667 0.7698004 0.0000000 ) 150 C tau( 150) = ( 1.1000000 0.8275354 0.0000000 ) 151 C tau( 151) = ( 0.7000000 0.0192450 0.0000000 ) 152 C tau( 152) = ( 0.7333333 0.0769800 0.0000000 ) 153 C tau( 153) = ( 0.7666667 0.1347151 0.0000000 ) 154 C tau( 154) = ( 0.8000000 0.1924501 0.0000000 ) 155 C tau( 155) = ( 0.8333333 0.2501851 0.0000000 ) 156 C tau( 156) = ( 0.8666667 0.3079201 0.0000000 ) 157 C tau( 157) = ( 0.9000000 0.3656552 0.0000000 ) 158 C tau( 158) = ( 0.9333333 0.4233902 0.0000000 ) 159 C tau( 159) = ( 0.9666667 0.4811252 0.0000000 ) 160 C tau( 160) = ( 1.0000000 0.5388603 0.0000000 ) 161 C tau( 161) = ( 1.0333333 0.5965953 0.0000000 ) 162 C tau( 162) = ( 1.0666667 0.6543303 0.0000000 ) 163 C tau( 163) = ( 1.1000000 0.7120653 0.0000000 ) 164 C tau( 164) = ( 1.1333333 0.7698004 0.0000000 ) 165 C tau( 165) = ( 1.1666667 0.8275354 0.0000000 ) 166 C tau( 166) = ( 0.7666667 0.0192450 0.0000000 ) 167 C tau( 167) = ( 0.8000000 0.0769800 0.0000000 ) 168 C tau( 168) = ( 0.8333334 0.1347151 0.0000000 ) 169 C tau( 169) = ( 0.8666667 0.1924501 0.0000000 ) 170 C tau( 170) = ( 0.9000000 0.2501851 0.0000000 ) 171 C tau( 171) = ( 0.9333333 0.3079201 0.0000000 ) 172 C tau( 172) = ( 0.9666667 0.3656552 0.0000000 ) 173 C tau( 173) = ( 1.0000000 0.4233902 0.0000000 ) 174 C tau( 174) = ( 1.0333333 0.4811252 0.0000000 ) 175 C tau( 175) = ( 1.0666667 0.5388602 0.0000000 ) 176 C tau( 176) = ( 1.1000000 0.5965953 0.0000000 ) 177 C tau( 177) = ( 1.1333333 0.6543303 0.0000000 ) 178 C tau( 178) = ( 1.1666667 0.7120653 0.0000000 ) 179 C tau( 179) = ( 1.2000000 0.7698004 0.0000000 ) 180 C tau( 180) = ( 1.2333333 0.8275354 0.0000000 ) 181 C tau( 181) = ( 0.8333333 0.0192450 0.0000000 ) 182 C tau( 182) = ( 0.8666667 0.0769800 0.0000000 ) 183 C tau( 183) = ( 0.9000000 0.1347151 0.0000000 ) 184 C tau( 184) = ( 0.9333333 0.1924501 0.0000000 ) 185 C tau( 185) = ( 0.9666667 0.2501851 0.0000000 ) 186 C tau( 186) = ( 1.0000000 0.3079201 0.0000000 ) 187 C tau( 187) = ( 1.0333333 0.3656552 0.0000000 ) 188 C tau( 188) = ( 1.0666667 0.4233902 0.0000000 ) 189 C tau( 189) = ( 1.1000000 0.4811252 0.0000000 ) 190 C tau( 190) = ( 1.1333333 0.5388602 0.0000000 ) 191 C tau( 191) = ( 1.1666667 0.5965953 0.0000000 ) 192 C tau( 192) = ( 1.2000000 0.6543303 0.0000000 ) 193 C tau( 193) = ( 1.2333333 0.7120653 0.0000000 ) 194 C tau( 194) = ( 1.2666666 0.7698003 0.0000000 ) 195 C tau( 195) = ( 1.3000000 0.8275354 0.0000000 ) 196 C tau( 196) = ( 0.9000000 0.0192450 0.0000000 ) 197 C tau( 197) = ( 0.9333334 0.0769800 0.0000000 ) 198 C tau( 198) = ( 0.9666667 0.1347151 0.0000000 ) 199 C tau( 199) = ( 1.0000000 0.1924501 0.0000000 ) 200 C tau( 200) = ( 1.0333333 0.2501851 0.0000000 ) 201 C tau( 201) = ( 1.0666667 0.3079201 0.0000000 ) 202 C tau( 202) = ( 1.1000000 0.3656552 0.0000000 ) 203 C tau( 203) = ( 1.1333334 0.4233902 0.0000000 ) 204 C tau( 204) = ( 1.1666667 0.4811252 0.0000000 ) 205 C tau( 205) = ( 1.2000000 0.5388602 0.0000000 ) 206 C tau( 206) = ( 1.2333333 0.5965953 0.0000000 ) 207 C tau( 207) = ( 1.2666667 0.6543303 0.0000000 ) 208 C tau( 208) = ( 1.3000000 0.7120653 0.0000000 ) 209 C tau( 209) = ( 1.3333333 0.7698003 0.0000000 ) 210 C tau( 210) = ( 1.3666667 0.8275354 0.0000000 ) 211 C tau( 211) = ( 0.9666667 0.0192450 0.0000000 ) 212 C tau( 212) = ( 1.0000000 0.0769801 0.0000000 ) 213 C tau( 213) = ( 1.0333333 0.1347151 0.0000000 ) 214 C tau( 214) = ( 1.0666667 0.1924501 0.0000000 ) 215 C tau( 215) = ( 1.1000000 0.2501851 0.0000000 ) 216 C tau( 216) = ( 1.1333333 0.3079201 0.0000000 ) 217 C tau( 217) = ( 1.1666667 0.3656552 0.0000000 ) 218 C tau( 218) = ( 1.2000000 0.4233902 0.0000000 ) 219 C tau( 219) = ( 1.2333334 0.4811252 0.0000000 ) 220 C tau( 220) = ( 1.2666667 0.5388602 0.0000000 ) 221 C tau( 221) = ( 1.3000000 0.5965953 0.0000000 ) 222 C tau( 222) = ( 1.3333333 0.6543303 0.0000000 ) 223 C tau( 223) = ( 1.3666666 0.7120653 0.0000000 ) 224 C tau( 224) = ( 1.4000000 0.7698004 0.0000000 ) 225 C tau( 225) = ( 1.4333333 0.8275354 0.0000000 ) 226 C tau( 226) = ( 0.0666667 0.0384900 0.0000000 ) 227 C tau( 227) = ( 0.1000000 0.0962250 0.0000000 ) 228 C tau( 228) = ( 0.1333334 0.1539601 0.0000000 ) 229 C tau( 229) = ( 0.1666667 0.2116951 0.0000000 ) 230 C tau( 230) = ( 0.2000000 0.2694301 0.0000000 ) 231 C tau( 231) = ( 0.2333333 0.3271652 0.0000000 ) 232 C tau( 232) = ( 0.2666666 0.3849002 0.0000000 ) 233 C tau( 233) = ( 0.3000000 0.4426352 0.0000000 ) 234 C tau( 234) = ( 0.3333333 0.5003702 0.0000000 ) 235 C tau( 235) = ( 0.3666667 0.5581053 0.0000000 ) 236 C tau( 236) = ( 0.4000000 0.6158403 0.0000000 ) 237 C tau( 237) = ( 0.4333333 0.6735753 0.0000000 ) 238 C tau( 238) = ( 0.4666667 0.7313103 0.0000000 ) 239 C tau( 239) = ( 0.5000000 0.7890454 0.0000000 ) 240 C tau( 240) = ( 0.5333333 0.8467804 0.0000000 ) 241 C tau( 241) = ( 0.1333333 0.0384900 0.0000000 ) 242 C tau( 242) = ( 0.1666667 0.0962251 0.0000000 ) 243 C tau( 243) = ( 0.2000000 0.1539601 0.0000000 ) 244 C tau( 244) = ( 0.2333333 0.2116951 0.0000000 ) 245 C tau( 245) = ( 0.2666667 0.2694301 0.0000000 ) 246 C tau( 246) = ( 0.3000000 0.3271652 0.0000000 ) 247 C tau( 247) = ( 0.3333333 0.3849002 0.0000000 ) 248 C tau( 248) = ( 0.3666666 0.4426352 0.0000000 ) 249 C tau( 249) = ( 0.4000000 0.5003702 0.0000000 ) 250 C tau( 250) = ( 0.4333333 0.5581053 0.0000000 ) 251 C tau( 251) = ( 0.4666667 0.6158403 0.0000000 ) 252 C tau( 252) = ( 0.5000000 0.6735753 0.0000000 ) 253 C tau( 253) = ( 0.5333333 0.7313103 0.0000000 ) 254 C tau( 254) = ( 0.5666666 0.7890454 0.0000000 ) 255 C tau( 255) = ( 0.6000000 0.8467804 0.0000000 ) 256 C tau( 256) = ( 0.2000000 0.0384900 0.0000000 ) 257 C tau( 257) = ( 0.2333334 0.0962251 0.0000000 ) 258 C tau( 258) = ( 0.2666667 0.1539601 0.0000000 ) 259 C tau( 259) = ( 0.3000000 0.2116951 0.0000000 ) 260 C tau( 260) = ( 0.3333333 0.2694301 0.0000000 ) 261 C tau( 261) = ( 0.3666667 0.3271652 0.0000000 ) 262 C tau( 262) = ( 0.4000000 0.3849002 0.0000000 ) 263 C tau( 263) = ( 0.4333333 0.4426352 0.0000000 ) 264 C tau( 264) = ( 0.4666667 0.5003702 0.0000000 ) 265 C tau( 265) = ( 0.5000000 0.5581053 0.0000000 ) 266 C tau( 266) = ( 0.5333333 0.6158403 0.0000000 ) 267 C tau( 267) = ( 0.5666667 0.6735753 0.0000000 ) 268 C tau( 268) = ( 0.6000000 0.7313103 0.0000000 ) 269 C tau( 269) = ( 0.6333333 0.7890454 0.0000000 ) 270 C tau( 270) = ( 0.6666667 0.8467804 0.0000000 ) 271 C tau( 271) = ( 0.2666667 0.0384900 0.0000000 ) 272 C tau( 272) = ( 0.3000000 0.0962250 0.0000000 ) 273 C tau( 273) = ( 0.3333334 0.1539601 0.0000000 ) 274 C tau( 274) = ( 0.3666667 0.2116951 0.0000000 ) 275 C tau( 275) = ( 0.4000000 0.2694301 0.0000000 ) 276 C tau( 276) = ( 0.4333333 0.3271652 0.0000000 ) 277 C tau( 277) = ( 0.4666667 0.3849002 0.0000000 ) 278 C tau( 278) = ( 0.5000000 0.4426352 0.0000000 ) 279 C tau( 279) = ( 0.5333333 0.5003702 0.0000000 ) 280 C tau( 280) = ( 0.5666667 0.5581053 0.0000000 ) 281 C tau( 281) = ( 0.6000000 0.6158403 0.0000000 ) 282 C tau( 282) = ( 0.6333333 0.6735753 0.0000000 ) 283 C tau( 283) = ( 0.6666666 0.7313103 0.0000000 ) 284 C tau( 284) = ( 0.7000000 0.7890454 0.0000000 ) 285 C tau( 285) = ( 0.7333333 0.8467804 0.0000000 ) 286 C tau( 286) = ( 0.3333333 0.0384900 0.0000000 ) 287 C tau( 287) = ( 0.3666667 0.0962250 0.0000000 ) 288 C tau( 288) = ( 0.4000000 0.1539601 0.0000000 ) 289 C tau( 289) = ( 0.4333333 0.2116951 0.0000000 ) 290 C tau( 290) = ( 0.4666667 0.2694301 0.0000000 ) 291 C tau( 291) = ( 0.5000000 0.3271651 0.0000000 ) 292 C tau( 292) = ( 0.5333333 0.3849002 0.0000000 ) 293 C tau( 293) = ( 0.5666667 0.4426352 0.0000000 ) 294 C tau( 294) = ( 0.6000000 0.5003702 0.0000000 ) 295 C tau( 295) = ( 0.6333333 0.5581053 0.0000000 ) 296 C tau( 296) = ( 0.6666667 0.6158403 0.0000000 ) 297 C tau( 297) = ( 0.7000000 0.6735753 0.0000000 ) 298 C tau( 298) = ( 0.7333333 0.7313103 0.0000000 ) 299 C tau( 299) = ( 0.7666667 0.7890454 0.0000000 ) 300 C tau( 300) = ( 0.8000000 0.8467804 0.0000000 ) 301 C tau( 301) = ( 0.4000000 0.0384900 0.0000000 ) 302 C tau( 302) = ( 0.4333333 0.0962250 0.0000000 ) 303 C tau( 303) = ( 0.4666667 0.1539601 0.0000000 ) 304 C tau( 304) = ( 0.5000000 0.2116951 0.0000000 ) 305 C tau( 305) = ( 0.5333333 0.2694301 0.0000000 ) 306 C tau( 306) = ( 0.5666667 0.3271652 0.0000000 ) 307 C tau( 307) = ( 0.6000000 0.3849002 0.0000000 ) 308 C tau( 308) = ( 0.6333334 0.4426352 0.0000000 ) 309 C tau( 309) = ( 0.6666667 0.5003702 0.0000000 ) 310 C tau( 310) = ( 0.7000000 0.5581053 0.0000000 ) 311 C tau( 311) = ( 0.7333333 0.6158403 0.0000000 ) 312 C tau( 312) = ( 0.7666667 0.6735753 0.0000000 ) 313 C tau( 313) = ( 0.8000000 0.7313103 0.0000000 ) 314 C tau( 314) = ( 0.8333333 0.7890454 0.0000000 ) 315 C tau( 315) = ( 0.8666667 0.8467804 0.0000000 ) 316 C tau( 316) = ( 0.4666667 0.0384900 0.0000000 ) 317 C tau( 317) = ( 0.5000000 0.0962250 0.0000000 ) 318 C tau( 318) = ( 0.5333333 0.1539601 0.0000000 ) 319 C tau( 319) = ( 0.5666667 0.2116951 0.0000000 ) 320 C tau( 320) = ( 0.6000000 0.2694301 0.0000000 ) 321 C tau( 321) = ( 0.6333333 0.3271652 0.0000000 ) 322 C tau( 322) = ( 0.6666667 0.3849002 0.0000000 ) 323 C tau( 323) = ( 0.7000000 0.4426352 0.0000000 ) 324 C tau( 324) = ( 0.7333334 0.5003703 0.0000000 ) 325 C tau( 325) = ( 0.7666667 0.5581053 0.0000000 ) 326 C tau( 326) = ( 0.8000000 0.6158403 0.0000000 ) 327 C tau( 327) = ( 0.8333333 0.6735753 0.0000000 ) 328 C tau( 328) = ( 0.8666666 0.7313103 0.0000000 ) 329 C tau( 329) = ( 0.9000000 0.7890454 0.0000000 ) 330 C tau( 330) = ( 0.9333333 0.8467804 0.0000000 ) 331 C tau( 331) = ( 0.5333333 0.0384900 0.0000000 ) 332 C tau( 332) = ( 0.5666667 0.0962250 0.0000000 ) 333 C tau( 333) = ( 0.6000000 0.1539601 0.0000000 ) 334 C tau( 334) = ( 0.6333333 0.2116951 0.0000000 ) 335 C tau( 335) = ( 0.6666667 0.2694301 0.0000000 ) 336 C tau( 336) = ( 0.7000000 0.3271652 0.0000000 ) 337 C tau( 337) = ( 0.7333334 0.3849002 0.0000000 ) 338 C tau( 338) = ( 0.7666667 0.4426352 0.0000000 ) 339 C tau( 339) = ( 0.8000000 0.5003703 0.0000000 ) 340 C tau( 340) = ( 0.8333333 0.5581053 0.0000000 ) 341 C tau( 341) = ( 0.8666667 0.6158403 0.0000000 ) 342 C tau( 342) = ( 0.9000000 0.6735753 0.0000000 ) 343 C tau( 343) = ( 0.9333333 0.7313103 0.0000000 ) 344 C tau( 344) = ( 0.9666667 0.7890453 0.0000000 ) 345 C tau( 345) = ( 1.0000000 0.8467804 0.0000000 ) 346 C tau( 346) = ( 0.6000000 0.0384900 0.0000000 ) 347 C tau( 347) = ( 0.6333333 0.0962250 0.0000000 ) 348 C tau( 348) = ( 0.6666667 0.1539601 0.0000000 ) 349 C tau( 349) = ( 0.7000000 0.2116951 0.0000000 ) 350 C tau( 350) = ( 0.7333333 0.2694301 0.0000000 ) 351 C tau( 351) = ( 0.7666667 0.3271652 0.0000000 ) 352 C tau( 352) = ( 0.8000000 0.3849002 0.0000000 ) 353 C tau( 353) = ( 0.8333334 0.4426352 0.0000000 ) 354 C tau( 354) = ( 0.8666667 0.5003702 0.0000000 ) 355 C tau( 355) = ( 0.9000000 0.5581053 0.0000000 ) 356 C tau( 356) = ( 0.9333333 0.6158403 0.0000000 ) 357 C tau( 357) = ( 0.9666667 0.6735753 0.0000000 ) 358 C tau( 358) = ( 1.0000000 0.7313103 0.0000000 ) 359 C tau( 359) = ( 1.0333334 0.7890453 0.0000000 ) 360 C tau( 360) = ( 1.0666667 0.8467804 0.0000000 ) 361 C tau( 361) = ( 0.6666667 0.0384900 0.0000000 ) 362 C tau( 362) = ( 0.7000000 0.0962250 0.0000000 ) 363 C tau( 363) = ( 0.7333333 0.1539601 0.0000000 ) 364 C tau( 364) = ( 0.7666667 0.2116951 0.0000000 ) 365 C tau( 365) = ( 0.8000000 0.2694301 0.0000000 ) 366 C tau( 366) = ( 0.8333333 0.3271652 0.0000000 ) 367 C tau( 367) = ( 0.8666667 0.3849002 0.0000000 ) 368 C tau( 368) = ( 0.9000000 0.4426352 0.0000000 ) 369 C tau( 369) = ( 0.9333334 0.5003702 0.0000000 ) 370 C tau( 370) = ( 0.9666667 0.5581053 0.0000000 ) 371 C tau( 371) = ( 1.0000000 0.6158403 0.0000000 ) 372 C tau( 372) = ( 1.0333333 0.6735753 0.0000000 ) 373 C tau( 373) = ( 1.0666667 0.7313103 0.0000000 ) 374 C tau( 374) = ( 1.1000000 0.7890454 0.0000000 ) 375 C tau( 375) = ( 1.1333333 0.8467804 0.0000000 ) 376 C tau( 376) = ( 0.7333333 0.0384900 0.0000000 ) 377 C tau( 377) = ( 0.7666666 0.0962251 0.0000000 ) 378 C tau( 378) = ( 0.8000000 0.1539601 0.0000000 ) 379 C tau( 379) = ( 0.8333333 0.2116951 0.0000000 ) 380 C tau( 380) = ( 0.8666667 0.2694301 0.0000000 ) 381 C tau( 381) = ( 0.9000000 0.3271651 0.0000000 ) 382 C tau( 382) = ( 0.9333334 0.3849002 0.0000000 ) 383 C tau( 383) = ( 0.9666667 0.4426352 0.0000000 ) 384 C tau( 384) = ( 1.0000000 0.5003702 0.0000000 ) 385 C tau( 385) = ( 1.0333333 0.5581053 0.0000000 ) 386 C tau( 386) = ( 1.0666667 0.6158403 0.0000000 ) 387 C tau( 387) = ( 1.1000000 0.6735753 0.0000000 ) 388 C tau( 388) = ( 1.1333334 0.7313103 0.0000000 ) 389 C tau( 389) = ( 1.1666667 0.7890454 0.0000000 ) 390 C tau( 390) = ( 1.2000000 0.8467804 0.0000000 ) 391 C tau( 391) = ( 0.8000000 0.0384900 0.0000000 ) 392 C tau( 392) = ( 0.8333333 0.0962251 0.0000000 ) 393 C tau( 393) = ( 0.8666666 0.1539601 0.0000000 ) 394 C tau( 394) = ( 0.9000000 0.2116951 0.0000000 ) 395 C tau( 395) = ( 0.9333333 0.2694301 0.0000000 ) 396 C tau( 396) = ( 0.9666667 0.3271651 0.0000000 ) 397 C tau( 397) = ( 1.0000000 0.3849002 0.0000000 ) 398 C tau( 398) = ( 1.0333333 0.4426352 0.0000000 ) 399 C tau( 399) = ( 1.0666666 0.5003702 0.0000000 ) 400 C tau( 400) = ( 1.1000000 0.5581053 0.0000000 ) 401 C tau( 401) = ( 1.1333333 0.6158403 0.0000000 ) 402 C tau( 402) = ( 1.1666667 0.6735753 0.0000000 ) 403 C tau( 403) = ( 1.2000000 0.7313103 0.0000000 ) 404 C tau( 404) = ( 1.2333333 0.7890454 0.0000000 ) 405 C tau( 405) = ( 1.2666667 0.8467804 0.0000000 ) 406 C tau( 406) = ( 0.8666667 0.0384900 0.0000000 ) 407 C tau( 407) = ( 0.9000000 0.0962250 0.0000000 ) 408 C tau( 408) = ( 0.9333333 0.1539601 0.0000000 ) 409 C tau( 409) = ( 0.9666666 0.2116951 0.0000000 ) 410 C tau( 410) = ( 1.0000000 0.2694301 0.0000000 ) 411 C tau( 411) = ( 1.0333333 0.3271651 0.0000000 ) 412 C tau( 412) = ( 1.0666666 0.3849002 0.0000000 ) 413 C tau( 413) = ( 1.1000000 0.4426352 0.0000000 ) 414 C tau( 414) = ( 1.1333333 0.5003702 0.0000000 ) 415 C tau( 415) = ( 1.1666667 0.5581053 0.0000000 ) 416 C tau( 416) = ( 1.2000000 0.6158403 0.0000000 ) 417 C tau( 417) = ( 1.2333333 0.6735753 0.0000000 ) 418 C tau( 418) = ( 1.2666667 0.7313103 0.0000000 ) 419 C tau( 419) = ( 1.3000000 0.7890454 0.0000000 ) 420 C tau( 420) = ( 1.3333333 0.8467804 0.0000000 ) 421 C tau( 421) = ( 0.9333333 0.0384900 0.0000000 ) 422 C tau( 422) = ( 0.9666667 0.0962250 0.0000000 ) 423 C tau( 423) = ( 1.0000000 0.1539600 0.0000000 ) 424 C tau( 424) = ( 1.0333334 0.2116951 0.0000000 ) 425 C tau( 425) = ( 1.0666667 0.2694301 0.0000000 ) 426 C tau( 426) = ( 1.1000000 0.3271651 0.0000000 ) 427 C tau( 427) = ( 1.1333333 0.3849002 0.0000000 ) 428 C tau( 428) = ( 1.1666666 0.4426352 0.0000000 ) 429 C tau( 429) = ( 1.2000000 0.5003703 0.0000000 ) 430 C tau( 430) = ( 1.2333333 0.5581053 0.0000000 ) 431 C tau( 431) = ( 1.2666667 0.6158403 0.0000000 ) 432 C tau( 432) = ( 1.3000000 0.6735753 0.0000000 ) 433 C tau( 433) = ( 1.3333334 0.7313103 0.0000000 ) 434 C tau( 434) = ( 1.3666667 0.7890454 0.0000000 ) 435 C tau( 435) = ( 1.4000000 0.8467804 0.0000000 ) 436 C tau( 436) = ( 1.0000000 0.0384900 0.0000000 ) 437 C tau( 437) = ( 1.0333333 0.0962250 0.0000000 ) 438 C tau( 438) = ( 1.0666667 0.1539601 0.0000000 ) 439 C tau( 439) = ( 1.1000000 0.2116951 0.0000000 ) 440 C tau( 440) = ( 1.1333333 0.2694301 0.0000000 ) 441 C tau( 441) = ( 1.1666667 0.3271652 0.0000000 ) 442 C tau( 442) = ( 1.2000000 0.3849002 0.0000000 ) 443 C tau( 443) = ( 1.2333333 0.4426352 0.0000000 ) 444 C tau( 444) = ( 1.2666666 0.5003703 0.0000000 ) 445 C tau( 445) = ( 1.3000000 0.5581053 0.0000000 ) 446 C tau( 446) = ( 1.3333333 0.6158403 0.0000000 ) 447 C tau( 447) = ( 1.3666667 0.6735753 0.0000000 ) 448 C tau( 448) = ( 1.4000000 0.7313103 0.0000000 ) 449 C tau( 449) = ( 1.4333334 0.7890454 0.0000000 ) 450 C tau( 450) = ( 1.4666667 0.8467804 0.0000000 ) number of k points= 3 gaussian smearing, width (Ry)= 0.0070 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2222222 k( 2) = ( 0.0000000 0.3849002 0.0000000), wk = 1.3333333 k( 3) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.4444444 Dense grid: 13859581 G-vectors FFT dimensions: ( 360, 360, 270) Estimated max dynamical RAM per process > 2.08 GB Estimated total dynamical RAM > 250.05 GB Initial potential from superposition of free atoms starting charge 1799.97990, renormalised to 1800.00000 negative rho (up, down): 8.430E-03 0.000E+00 Starting wfcs are random total cpu time spent up to now is 230.8 secs Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta= 0.35 CG style diagonalization