Program PWSCF v.5.0.2 (svn rev. 9392) starts on 8Apr2014 at 23: 6: 6 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); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 8 processors R & G space division: proc/nbgrp/npool/nimage = 8 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 Reading input from ../testcase/GRIR443/grir443.in file Ir.pbe-paw_kj.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 2239 2239 579 279129 279129 36767 Max 2240 2240 580 279134 279134 36774 Sum 17917 17917 4639 2233063 2233063 294185 bravais-lattice index = 4 lattice parameter (alat) = 46.5334 a.u. unit-cell volume = 100592.7879 (a.u.)^3 number of atoms/cell = 443 number of atomic types = 2 number of electrons = 2987.00 number of Kohn-Sham states= 1793 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 120.0000 Ry convergence threshold = 1.0E-05 mixing beta = 0.3000 number of iterations used = 8 local-TF mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) EXX-fraction = 0.00 celldm(1)= 46.533424 celldm(2)= 0.000000 celldm(3)= 1.152766 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 1.152766 ) 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 0.867479 ) PseudoPot. # 1 for C read from file: /home/espresso-5.0.2/testcase/GRIR443/C.pbe-paw_kj-x.UPF MD5 check sum: f4895be654eb6fb8a3003fa50fa5302f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL 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 Ir read from file: /home/espresso-5.0.2/testcase/GRIR443/Ir.pbe-paw_kj.UPF MD5 check sum: c7ce63106c0abd74c39b469eae0510e6 Pseudo is Projector augmented-wave, Zval = 9.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1277 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 0 l(4) = 0 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential C 4.00 12.01000 C( 1.00) Ir 9.00 192.22000 Ir( 1.00) Starting magnetic structure atomic species magnetization C 0.000 Ir 0.000 6 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0000000 0.0000000 0.3378731 ) 2 C tau( 2) = ( -0.0000000 0.0577350 0.3378731 ) 3 C tau( 3) = ( 0.1000000 0.0000000 0.3378731 ) 4 C tau( 4) = ( 0.1000000 0.0577350 0.3378731 ) 5 C tau( 5) = ( 0.2000000 0.0000000 0.3378731 ) 6 C tau( 6) = ( 0.2000000 0.0577350 0.3378731 ) 7 C tau( 7) = ( 0.3000000 0.0000000 0.3378731 ) 8 C tau( 8) = ( 0.3000000 0.0577350 0.3378731 ) 9 C tau( 9) = ( 0.4000000 0.0000000 0.3378731 ) 10 C tau( 10) = ( 0.4000000 0.0577350 0.3378731 ) 11 C tau( 11) = ( 0.5000000 0.0000000 0.3378731 ) 12 C tau( 12) = ( 0.5000000 0.0577350 0.3378731 ) 13 C tau( 13) = ( 0.6000000 0.0000000 0.3378731 ) 14 C tau( 14) = ( 0.6000000 0.0577350 0.3378731 ) 15 C tau( 15) = ( 0.7000000 0.0000000 0.3378731 ) 16 C tau( 16) = ( 0.7000000 0.0577350 0.3378731 ) 17 C tau( 17) = ( 0.8000000 0.0000000 0.3378731 ) 18 C tau( 18) = ( 0.8000000 0.0577350 0.3378731 ) 19 C tau( 19) = ( 0.9000000 0.0000000 0.3378731 ) 20 C tau( 20) = ( 0.9000000 0.0577350 0.3378731 ) 21 C tau( 21) = ( -0.0500000 0.0866025 0.3378731 ) 22 C tau( 22) = ( -0.0500000 0.1443376 0.3378731 ) 23 C tau( 23) = ( 0.0500000 0.0866025 0.3378731 ) 24 C tau( 24) = ( 0.0500000 0.1443376 0.3378731 ) 25 C tau( 25) = ( 0.1500000 0.0866025 0.3378731 ) 26 C tau( 26) = ( 0.1500000 0.1443376 0.3378731 ) 27 C tau( 27) = ( 0.2500000 0.0866025 0.3378731 ) 28 C tau( 28) = ( 0.2500000 0.1443376 0.3378731 ) 29 C tau( 29) = ( 0.3500000 0.0866025 0.3378731 ) 30 C tau( 30) = ( 0.3500000 0.1443376 0.3378731 ) 31 C tau( 31) = ( 0.4500000 0.0866025 0.3378731 ) 32 C tau( 32) = ( 0.4500000 0.1443376 0.3378731 ) 33 C tau( 33) = ( 0.5500000 0.0866025 0.3378731 ) 34 C tau( 34) = ( 0.5500000 0.1443376 0.3378731 ) 35 C tau( 35) = ( 0.6500000 0.0866025 0.3378731 ) 36 C tau( 36) = ( 0.6500000 0.1443376 0.3378731 ) 37 C tau( 37) = ( 0.7500000 0.0866025 0.3378731 ) 38 C tau( 38) = ( 0.7500000 0.1443376 0.3378731 ) 39 C tau( 39) = ( 0.8500000 0.0866025 0.3378731 ) 40 C tau( 40) = ( 0.8500000 0.1443376 0.3378731 ) 41 C tau( 41) = ( -0.1000000 0.1732051 0.3378731 ) 42 C tau( 42) = ( -0.1000000 0.2309401 0.3378731 ) 43 C tau( 43) = ( 0.0000000 0.1732051 0.3378731 ) 44 C tau( 44) = ( -0.0000000 0.2309401 0.3378731 ) 45 C tau( 45) = ( 0.1000000 0.1732051 0.3378731 ) 46 C tau( 46) = ( 0.1000000 0.2309401 0.3378731 ) 47 C tau( 47) = ( 0.2000000 0.1732051 0.3378731 ) 48 C tau( 48) = ( 0.2000000 0.2309401 0.3378731 ) 49 C tau( 49) = ( 0.3000000 0.1732051 0.3378731 ) 50 C tau( 50) = ( 0.3000000 0.2309401 0.3378731 ) 51 C tau( 51) = ( 0.4000000 0.1732051 0.3378731 ) 52 C tau( 52) = ( 0.4000000 0.2309401 0.3378731 ) 53 C tau( 53) = ( 0.5000000 0.1732051 0.3378731 ) 54 C tau( 54) = ( 0.5000000 0.2309401 0.3378731 ) 55 C tau( 55) = ( 0.6000000 0.1732051 0.3378731 ) 56 C tau( 56) = ( 0.6000000 0.2309401 0.3378731 ) 57 C tau( 57) = ( 0.7000000 0.1732051 0.3378731 ) 58 C tau( 58) = ( 0.7000000 0.2309401 0.3378731 ) 59 C tau( 59) = ( 0.8000000 0.1732051 0.3378731 ) 60 C tau( 60) = ( 0.8000000 0.2309401 0.3378731 ) 61 C tau( 61) = ( -0.1500000 0.2598076 0.3378731 ) 62 C tau( 62) = ( -0.1500000 0.3175426 0.3378731 ) 63 C tau( 63) = ( -0.0500000 0.2598076 0.3378731 ) 64 C tau( 64) = ( -0.0500000 0.3175426 0.3378731 ) 65 C tau( 65) = ( 0.0500000 0.2598076 0.3378731 ) 66 C tau( 66) = ( 0.0500000 0.3175426 0.3378731 ) 67 C tau( 67) = ( 0.1500000 0.2598076 0.3378731 ) 68 C tau( 68) = ( 0.1500000 0.3175426 0.3378731 ) 69 C tau( 69) = ( 0.2500000 0.2598076 0.3378731 ) 70 C tau( 70) = ( 0.2500000 0.3175426 0.3378731 ) 71 C tau( 71) = ( 0.3500000 0.2598076 0.3378731 ) 72 C tau( 72) = ( 0.3500000 0.3175426 0.3378731 ) 73 C tau( 73) = ( 0.4500000 0.2598076 0.3378731 ) 74 C tau( 74) = ( 0.4500000 0.3175426 0.3378731 ) 75 C tau( 75) = ( 0.5500000 0.2598076 0.3378731 ) 76 C tau( 76) = ( 0.5500000 0.3175426 0.3378731 ) 77 C tau( 77) = ( 0.6500000 0.2598076 0.3378731 ) 78 C tau( 78) = ( 0.6500000 0.3175426 0.3378731 ) 79 C tau( 79) = ( 0.7500000 0.2598076 0.3378731 ) 80 C tau( 80) = ( 0.7500000 0.3175426 0.3378731 ) 81 C tau( 81) = ( -0.2000000 0.3464102 0.3378731 ) 82 C tau( 82) = ( -0.2000000 0.4041452 0.3378731 ) 83 C tau( 83) = ( -0.1000000 0.3464102 0.3378731 ) 84 C tau( 84) = ( -0.1000000 0.4041452 0.3378731 ) 85 C tau( 85) = ( 0.0000000 0.3464102 0.3378731 ) 86 C tau( 86) = ( -0.0000000 0.4041452 0.3378731 ) 87 C tau( 87) = ( 0.1000000 0.3464102 0.3378731 ) 88 C tau( 88) = ( 0.1000000 0.4041452 0.3378731 ) 89 C tau( 89) = ( 0.2000000 0.3464102 0.3378731 ) 90 C tau( 90) = ( 0.2000000 0.4041452 0.3378731 ) 91 C tau( 91) = ( 0.3000000 0.3464102 0.3378731 ) 92 C tau( 92) = ( 0.3000000 0.4041452 0.3378731 ) 93 C tau( 93) = ( 0.4000000 0.3464102 0.3378731 ) 94 C tau( 94) = ( 0.4000000 0.4041452 0.3378731 ) 95 C tau( 95) = ( 0.5000000 0.3464102 0.3378731 ) 96 C tau( 96) = ( 0.5000000 0.4041452 0.3378731 ) 97 C tau( 97) = ( 0.6000000 0.3464102 0.3378731 ) 98 C tau( 98) = ( 0.6000000 0.4041452 0.3378731 ) 99 C tau( 99) = ( 0.7000000 0.3464102 0.3378731 ) 100 C tau( 100) = ( 0.7000000 0.4041452 0.3378731 ) 101 C tau( 101) = ( -0.2500000 0.4330127 0.3378731 ) 102 C tau( 102) = ( -0.2500000 0.4907477 0.3378731 ) 103 C tau( 103) = ( -0.1500000 0.4330127 0.3378731 ) 104 C tau( 104) = ( -0.1500000 0.4907477 0.3378731 ) 105 C tau( 105) = ( -0.0500000 0.4330127 0.3378731 ) 106 C tau( 106) = ( -0.0500000 0.4907477 0.3378731 ) 107 C tau( 107) = ( 0.0500000 0.4330127 0.3378731 ) 108 C tau( 108) = ( 0.0500000 0.4907477 0.3378731 ) 109 C tau( 109) = ( 0.1500000 0.4330127 0.3378731 ) 110 C tau( 110) = ( 0.1500000 0.4907477 0.3378731 ) 111 C tau( 111) = ( 0.2500000 0.4330127 0.3378731 ) 112 C tau( 112) = ( 0.2500000 0.4907477 0.3378731 ) 113 C tau( 113) = ( 0.3500000 0.4330127 0.3378731 ) 114 C tau( 114) = ( 0.3500000 0.4907477 0.3378731 ) 115 C tau( 115) = ( 0.4500000 0.4330127 0.3378731 ) 116 C tau( 116) = ( 0.4500000 0.4907477 0.3378731 ) 117 C tau( 117) = ( 0.5500000 0.4330127 0.3378731 ) 118 C tau( 118) = ( 0.5500000 0.4907477 0.3378731 ) 119 C tau( 119) = ( 0.6500000 0.4330127 0.3378731 ) 120 C tau( 120) = ( 0.6500000 0.4907477 0.3378731 ) 121 C tau( 121) = ( -0.3000000 0.5196152 0.3378731 ) 122 C tau( 122) = ( -0.3000000 0.5773503 0.3378731 ) 123 C tau( 123) = ( -0.2000000 0.5196152 0.3378731 ) 124 C tau( 124) = ( -0.2000000 0.5773503 0.3378731 ) 125 C tau( 125) = ( -0.1000000 0.5196152 0.3378731 ) 126 C tau( 126) = ( -0.1000000 0.5773503 0.3378731 ) 127 C tau( 127) = ( 0.0000000 0.5196152 0.3378731 ) 128 C tau( 128) = ( -0.0000000 0.5773503 0.3378731 ) 129 C tau( 129) = ( 0.1000000 0.5196152 0.3378731 ) 130 C tau( 130) = ( 0.1000000 0.5773503 0.3378731 ) 131 C tau( 131) = ( 0.2000000 0.5196152 0.3378731 ) 132 C tau( 132) = ( 0.2000000 0.5773503 0.3378731 ) 133 C tau( 133) = ( 0.3000000 0.5196152 0.3378731 ) 134 C tau( 134) = ( 0.3000000 0.5773503 0.3378731 ) 135 C tau( 135) = ( 0.4000000 0.5196152 0.3378731 ) 136 C tau( 136) = ( 0.4000000 0.5773503 0.3378731 ) 137 C tau( 137) = ( 0.5000000 0.5196152 0.3378731 ) 138 C tau( 138) = ( 0.5000000 0.5773503 0.3378731 ) 139 C tau( 139) = ( 0.6000000 0.5196152 0.3378731 ) 140 C tau( 140) = ( 0.6000000 0.5773503 0.3378731 ) 141 C tau( 141) = ( -0.3500000 0.6062178 0.3378731 ) 142 C tau( 142) = ( -0.3500000 0.6639528 0.3378731 ) 143 C tau( 143) = ( -0.2500000 0.6062178 0.3378731 ) 144 C tau( 144) = ( -0.2500000 0.6639528 0.3378731 ) 145 C tau( 145) = ( -0.1500000 0.6062178 0.3378731 ) 146 C tau( 146) = ( -0.1500000 0.6639528 0.3378731 ) 147 C tau( 147) = ( -0.0500000 0.6062178 0.3378731 ) 148 C tau( 148) = ( -0.0500000 0.6639528 0.3378731 ) 149 C tau( 149) = ( 0.0500000 0.6062178 0.3378731 ) 150 C tau( 150) = ( 0.0500000 0.6639528 0.3378731 ) 151 C tau( 151) = ( 0.1500000 0.6062178 0.3378731 ) 152 C tau( 152) = ( 0.1500000 0.6639528 0.3378731 ) 153 C tau( 153) = ( 0.2500000 0.6062178 0.3378731 ) 154 C tau( 154) = ( 0.2500000 0.6639528 0.3378731 ) 155 C tau( 155) = ( 0.3500000 0.6062178 0.3378731 ) 156 C tau( 156) = ( 0.3500000 0.6639528 0.3378731 ) 157 C tau( 157) = ( 0.4500000 0.6062178 0.3378731 ) 158 C tau( 158) = ( 0.4500000 0.6639528 0.3378731 ) 159 C tau( 159) = ( 0.5500000 0.6062178 0.3378731 ) 160 C tau( 160) = ( 0.5500000 0.6639528 0.3378731 ) 161 C tau( 161) = ( -0.4000000 0.6928203 0.3378731 ) 162 C tau( 162) = ( -0.4000000 0.7505553 0.3378731 ) 163 C tau( 163) = ( -0.3000000 0.6928203 0.3378731 ) 164 C tau( 164) = ( -0.3000000 0.7505553 0.3378731 ) 165 C tau( 165) = ( -0.2000000 0.6928203 0.3378731 ) 166 C tau( 166) = ( -0.2000000 0.7505553 0.3378731 ) 167 C tau( 167) = ( -0.1000000 0.6928203 0.3378731 ) 168 C tau( 168) = ( -0.1000000 0.7505553 0.3378731 ) 169 C tau( 169) = ( 0.0000000 0.6928203 0.3378731 ) 170 C tau( 170) = ( -0.0000000 0.7505553 0.3378731 ) 171 C tau( 171) = ( 0.1000000 0.6928203 0.3378731 ) 172 C tau( 172) = ( 0.1000000 0.7505553 0.3378731 ) 173 C tau( 173) = ( 0.2000000 0.6928203 0.3378731 ) 174 C tau( 174) = ( 0.2000000 0.7505553 0.3378731 ) 175 C tau( 175) = ( 0.3000000 0.6928203 0.3378731 ) 176 C tau( 176) = ( 0.3000000 0.7505553 0.3378731 ) 177 C tau( 177) = ( 0.4000000 0.6928203 0.3378731 ) 178 C tau( 178) = ( 0.4000000 0.7505553 0.3378731 ) 179 C tau( 179) = ( 0.5000000 0.6928203 0.3378731 ) 180 C tau( 180) = ( 0.5000000 0.7505553 0.3378731 ) 181 C tau( 181) = ( -0.4500000 0.7794229 0.3378731 ) 182 C tau( 182) = ( -0.4500000 0.8371579 0.3378731 ) 183 C tau( 183) = ( -0.3500000 0.7794229 0.3378731 ) 184 C tau( 184) = ( -0.3500000 0.8371579 0.3378731 ) 185 C tau( 185) = ( -0.2500000 0.7794229 0.3378731 ) 186 C tau( 186) = ( -0.2500000 0.8371579 0.3378731 ) 187 C tau( 187) = ( -0.1500000 0.7794229 0.3378731 ) 188 C tau( 188) = ( -0.1500000 0.8371579 0.3378731 ) 189 C tau( 189) = ( -0.0500000 0.7794229 0.3378731 ) 190 C tau( 190) = ( -0.0500000 0.8371579 0.3378731 ) 191 C tau( 191) = ( 0.0500000 0.7794229 0.3378731 ) 192 C tau( 192) = ( 0.0500000 0.8371579 0.3378731 ) 193 C tau( 193) = ( 0.1500000 0.7794229 0.3378731 ) 194 C tau( 194) = ( 0.1500000 0.8371579 0.3378731 ) 195 C tau( 195) = ( 0.2500000 0.7794229 0.3378731 ) 196 C tau( 196) = ( 0.2500000 0.8371579 0.3378731 ) 197 C tau( 197) = ( 0.3500000 0.7794229 0.3378731 ) 198 C tau( 198) = ( 0.3500000 0.8371579 0.3378731 ) 199 C tau( 199) = ( 0.4500000 0.7794229 0.3378731 ) 200 C tau( 200) = ( 0.4500000 0.8371579 0.3378731 ) 201 Ir tau( 201) = ( 0.0000000 0.0000000 0.0000000 ) 202 Ir tau( 202) = ( -0.0555556 0.0962250 0.0000000 ) 203 Ir tau( 203) = ( -0.1111111 0.1924501 0.0000000 ) 204 Ir tau( 204) = ( -0.1666667 0.2886751 0.0000000 ) 205 Ir tau( 205) = ( -0.2222222 0.3849002 0.0000000 ) 206 Ir tau( 206) = ( -0.2777778 0.4811252 0.0000000 ) 207 Ir tau( 207) = ( -0.3333333 0.5773503 0.0000000 ) 208 Ir tau( 208) = ( -0.3888889 0.6735753 0.0000000 ) 209 Ir tau( 209) = ( -0.4444444 0.7698004 0.0000000 ) 210 Ir tau( 210) = ( 0.1111111 0.0000000 0.0000000 ) 211 Ir tau( 211) = ( 0.0555556 0.0962250 0.0000000 ) 212 Ir tau( 212) = ( 0.0000000 0.1924501 0.0000000 ) 213 Ir tau( 213) = ( -0.0555556 0.2886751 0.0000000 ) 214 Ir tau( 214) = ( -0.1111111 0.3849002 0.0000000 ) 215 Ir tau( 215) = ( -0.1666667 0.4811252 0.0000000 ) 216 Ir tau( 216) = ( -0.2222222 0.5773503 0.0000000 ) 217 Ir tau( 217) = ( -0.2777778 0.6735753 0.0000000 ) 218 Ir tau( 218) = ( -0.3333333 0.7698004 0.0000000 ) 219 Ir tau( 219) = ( 0.2222222 0.0000000 0.0000000 ) 220 Ir tau( 220) = ( 0.1666667 0.0962250 0.0000000 ) 221 Ir tau( 221) = ( 0.1111111 0.1924501 0.0000000 ) 222 Ir tau( 222) = ( 0.0555556 0.2886751 0.0000000 ) 223 Ir tau( 223) = ( 0.0000000 0.3849002 0.0000000 ) 224 Ir tau( 224) = ( -0.0555556 0.4811252 0.0000000 ) 225 Ir tau( 225) = ( -0.1111111 0.5773503 0.0000000 ) 226 Ir tau( 226) = ( -0.1666667 0.6735753 0.0000000 ) 227 Ir tau( 227) = ( -0.2222222 0.7698004 0.0000000 ) 228 Ir tau( 228) = ( 0.3333333 0.0000000 0.0000000 ) 229 Ir tau( 229) = ( 0.2777778 0.0962250 0.0000000 ) 230 Ir tau( 230) = ( 0.2222222 0.1924501 0.0000000 ) 231 Ir tau( 231) = ( 0.1666667 0.2886751 0.0000000 ) 232 Ir tau( 232) = ( 0.1111111 0.3849002 0.0000000 ) 233 Ir tau( 233) = ( 0.0555556 0.4811252 0.0000000 ) 234 Ir tau( 234) = ( -0.0000000 0.5773503 0.0000000 ) 235 Ir tau( 235) = ( -0.0555556 0.6735753 0.0000000 ) 236 Ir tau( 236) = ( -0.1111111 0.7698004 0.0000000 ) 237 Ir tau( 237) = ( 0.4444444 0.0000000 0.0000000 ) 238 Ir tau( 238) = ( 0.3888889 0.0962250 0.0000000 ) 239 Ir tau( 239) = ( 0.3333333 0.1924501 0.0000000 ) 240 Ir tau( 240) = ( 0.2777778 0.2886751 0.0000000 ) 241 Ir tau( 241) = ( 0.2222222 0.3849002 0.0000000 ) 242 Ir tau( 242) = ( 0.1666667 0.4811252 0.0000000 ) 243 Ir tau( 243) = ( 0.1111111 0.5773503 0.0000000 ) 244 Ir tau( 244) = ( 0.0555556 0.6735753 0.0000000 ) 245 Ir tau( 245) = ( -0.0000000 0.7698004 0.0000000 ) 246 Ir tau( 246) = ( 0.5555556 0.0000000 0.0000000 ) 247 Ir tau( 247) = ( 0.5000000 0.0962250 0.0000000 ) 248 Ir tau( 248) = ( 0.4444444 0.1924501 0.0000000 ) 249 Ir tau( 249) = ( 0.3888889 0.2886751 0.0000000 ) 250 Ir tau( 250) = ( 0.3333333 0.3849002 0.0000000 ) 251 Ir tau( 251) = ( 0.2777778 0.4811252 0.0000000 ) 252 Ir tau( 252) = ( 0.2222222 0.5773503 0.0000000 ) 253 Ir tau( 253) = ( 0.1666667 0.6735753 0.0000000 ) 254 Ir tau( 254) = ( 0.1111111 0.7698004 0.0000000 ) 255 Ir tau( 255) = ( 0.6666667 0.0000000 0.0000000 ) 256 Ir tau( 256) = ( 0.6111111 0.0962250 0.0000000 ) 257 Ir tau( 257) = ( 0.5555556 0.1924501 0.0000000 ) 258 Ir tau( 258) = ( 0.5000000 0.2886751 0.0000000 ) 259 Ir tau( 259) = ( 0.4444444 0.3849002 0.0000000 ) 260 Ir tau( 260) = ( 0.3888889 0.4811252 0.0000000 ) 261 Ir tau( 261) = ( 0.3333333 0.5773503 0.0000000 ) 262 Ir tau( 262) = ( 0.2777778 0.6735753 0.0000000 ) 263 Ir tau( 263) = ( 0.2222222 0.7698004 0.0000000 ) 264 Ir tau( 264) = ( 0.7777778 0.0000000 0.0000000 ) 265 Ir tau( 265) = ( 0.7222222 0.0962250 0.0000000 ) 266 Ir tau( 266) = ( 0.6666667 0.1924501 0.0000000 ) 267 Ir tau( 267) = ( 0.6111111 0.2886751 0.0000000 ) 268 Ir tau( 268) = ( 0.5555556 0.3849002 0.0000000 ) 269 Ir tau( 269) = ( 0.5000000 0.4811252 0.0000000 ) 270 Ir tau( 270) = ( 0.4444444 0.5773503 0.0000000 ) 271 Ir tau( 271) = ( 0.3888889 0.6735753 0.0000000 ) 272 Ir tau( 272) = ( 0.3333333 0.7698004 0.0000000 ) 273 Ir tau( 273) = ( 0.8888889 0.0000000 0.0000000 ) 274 Ir tau( 274) = ( 0.8333333 0.0962250 0.0000000 ) 275 Ir tau( 275) = ( 0.7777778 0.1924501 0.0000000 ) 276 Ir tau( 276) = ( 0.7222222 0.2886751 0.0000000 ) 277 Ir tau( 277) = ( 0.6666667 0.3849002 0.0000000 ) 278 Ir tau( 278) = ( 0.6111111 0.4811252 0.0000000 ) 279 Ir tau( 279) = ( 0.5555556 0.5773503 0.0000000 ) 280 Ir tau( 280) = ( 0.5000000 0.6735753 0.0000000 ) 281 Ir tau( 281) = ( 0.4444444 0.7698004 0.0000000 ) 282 Ir tau( 282) = ( 0.0555556 -0.0320750 0.0905399 ) 283 Ir tau( 283) = ( 0.0000000 0.0641500 0.0905399 ) 284 Ir tau( 284) = ( -0.0555556 0.1603751 0.0905399 ) 285 Ir tau( 285) = ( -0.1111111 0.2566001 0.0905399 ) 286 Ir tau( 286) = ( -0.1666667 0.3528252 0.0905399 ) 287 Ir tau( 287) = ( -0.2222222 0.4490502 0.0905399 ) 288 Ir tau( 288) = ( -0.2777778 0.5452753 0.0905399 ) 289 Ir tau( 289) = ( -0.3333333 0.6415003 0.0905399 ) 290 Ir tau( 290) = ( -0.3888889 0.7377253 0.0905399 ) 291 Ir tau( 291) = ( 0.1666667 -0.0320750 0.0905399 ) 292 Ir tau( 292) = ( 0.1111111 0.0641500 0.0905399 ) 293 Ir tau( 293) = ( 0.0555556 0.1603751 0.0905399 ) 294 Ir tau( 294) = ( 0.0000000 0.2566001 0.0905399 ) 295 Ir tau( 295) = ( -0.0555556 0.3528252 0.0905399 ) 296 Ir tau( 296) = ( -0.1111111 0.4490502 0.0905399 ) 297 Ir tau( 297) = ( -0.1666667 0.5452753 0.0905399 ) 298 Ir tau( 298) = ( -0.2222222 0.6415003 0.0905399 ) 299 Ir tau( 299) = ( -0.2777778 0.7377253 0.0905399 ) 300 Ir tau( 300) = ( 0.2777778 -0.0320750 0.0905399 ) 301 Ir tau( 301) = ( 0.2222222 0.0641500 0.0905399 ) 302 Ir tau( 302) = ( 0.1666667 0.1603751 0.0905399 ) 303 Ir tau( 303) = ( 0.1111111 0.2566001 0.0905399 ) 304 Ir tau( 304) = ( 0.0555556 0.3528252 0.0905399 ) 305 Ir tau( 305) = ( 0.0000000 0.4490502 0.0905399 ) 306 Ir tau( 306) = ( -0.0555556 0.5452753 0.0905399 ) 307 Ir tau( 307) = ( -0.1111111 0.6415003 0.0905399 ) 308 Ir tau( 308) = ( -0.1666667 0.7377253 0.0905399 ) 309 Ir tau( 309) = ( 0.3888889 -0.0320750 0.0905399 ) 310 Ir tau( 310) = ( 0.3333333 0.0641500 0.0905399 ) 311 Ir tau( 311) = ( 0.2777778 0.1603751 0.0905399 ) 312 Ir tau( 312) = ( 0.2222222 0.2566001 0.0905399 ) 313 Ir tau( 313) = ( 0.1666667 0.3528252 0.0905399 ) 314 Ir tau( 314) = ( 0.1111111 0.4490502 0.0905399 ) 315 Ir tau( 315) = ( 0.0555556 0.5452753 0.0905399 ) 316 Ir tau( 316) = ( 0.0000000 0.6415003 0.0905399 ) 317 Ir tau( 317) = ( -0.0555556 0.7377253 0.0905399 ) 318 Ir tau( 318) = ( 0.5000000 -0.0320750 0.0905399 ) 319 Ir tau( 319) = ( 0.4444444 0.0641500 0.0905399 ) 320 Ir tau( 320) = ( 0.3888889 0.1603751 0.0905399 ) 321 Ir tau( 321) = ( 0.3333333 0.2566001 0.0905399 ) 322 Ir tau( 322) = ( 0.2777778 0.3528252 0.0905399 ) 323 Ir tau( 323) = ( 0.2222222 0.4490502 0.0905399 ) 324 Ir tau( 324) = ( 0.1666667 0.5452753 0.0905399 ) 325 Ir tau( 325) = ( 0.1111111 0.6415003 0.0905399 ) 326 Ir tau( 326) = ( 0.0555556 0.7377253 0.0905399 ) 327 Ir tau( 327) = ( 0.6111111 -0.0320750 0.0905399 ) 328 Ir tau( 328) = ( 0.5555556 0.0641500 0.0905399 ) 329 Ir tau( 329) = ( 0.5000000 0.1603751 0.0905399 ) 330 Ir tau( 330) = ( 0.4444444 0.2566001 0.0905399 ) 331 Ir tau( 331) = ( 0.3888889 0.3528252 0.0905399 ) 332 Ir tau( 332) = ( 0.3333333 0.4490502 0.0905399 ) 333 Ir tau( 333) = ( 0.2777778 0.5452753 0.0905399 ) 334 Ir tau( 334) = ( 0.2222222 0.6415003 0.0905399 ) 335 Ir tau( 335) = ( 0.1666667 0.7377253 0.0905399 ) 336 Ir tau( 336) = ( 0.7222222 -0.0320750 0.0905399 ) 337 Ir tau( 337) = ( 0.6666667 0.0641500 0.0905399 ) 338 Ir tau( 338) = ( 0.6111111 0.1603751 0.0905399 ) 339 Ir tau( 339) = ( 0.5555556 0.2566001 0.0905399 ) 340 Ir tau( 340) = ( 0.5000000 0.3528252 0.0905399 ) 341 Ir tau( 341) = ( 0.4444444 0.4490502 0.0905399 ) 342 Ir tau( 342) = ( 0.3888889 0.5452753 0.0905399 ) 343 Ir tau( 343) = ( 0.3333333 0.6415003 0.0905399 ) 344 Ir tau( 344) = ( 0.2777778 0.7377253 0.0905399 ) 345 Ir tau( 345) = ( 0.8333333 -0.0320750 0.0905399 ) 346 Ir tau( 346) = ( 0.7777778 0.0641500 0.0905399 ) 347 Ir tau( 347) = ( 0.7222222 0.1603751 0.0905399 ) 348 Ir tau( 348) = ( 0.6666667 0.2566001 0.0905399 ) 349 Ir tau( 349) = ( 0.6111111 0.3528252 0.0905399 ) 350 Ir tau( 350) = ( 0.5555556 0.4490502 0.0905399 ) 351 Ir tau( 351) = ( 0.5000000 0.5452753 0.0905399 ) 352 Ir tau( 352) = ( 0.4444444 0.6415003 0.0905399 ) 353 Ir tau( 353) = ( 0.3888889 0.7377253 0.0905399 ) 354 Ir tau( 354) = ( 0.9444444 -0.0320750 0.0905399 ) 355 Ir tau( 355) = ( 0.8888889 0.0641500 0.0905399 ) 356 Ir tau( 356) = ( 0.8333333 0.1603751 0.0905399 ) 357 Ir tau( 357) = ( 0.7777778 0.2566001 0.0905399 ) 358 Ir tau( 358) = ( 0.7222222 0.3528252 0.0905399 ) 359 Ir tau( 359) = ( 0.6666667 0.4490502 0.0905399 ) 360 Ir tau( 360) = ( 0.6111111 0.5452753 0.0905399 ) 361 Ir tau( 361) = ( 0.5555556 0.6415003 0.0905399 ) 362 Ir tau( 362) = ( 0.5000000 0.7377253 0.0905399 ) 363 Ir tau( 363) = ( 0.0555556 -0.0962250 0.1794938 ) 364 Ir tau( 364) = ( 0.0000000 0.0000000 0.1794938 ) 365 Ir tau( 365) = ( -0.0555556 0.0962250 0.1794938 ) 366 Ir tau( 366) = ( -0.1111111 0.1924501 0.1794938 ) 367 Ir tau( 367) = ( -0.1666667 0.2886751 0.1794938 ) 368 Ir tau( 368) = ( -0.2222222 0.3849002 0.1794938 ) 369 Ir tau( 369) = ( -0.2777778 0.4811252 0.1794938 ) 370 Ir tau( 370) = ( -0.3333333 0.5773503 0.1794938 ) 371 Ir tau( 371) = ( -0.3888889 0.6735753 0.1794938 ) 372 Ir tau( 372) = ( 0.1666667 -0.0962250 0.1794938 ) 373 Ir tau( 373) = ( 0.1111111 0.0000000 0.1794938 ) 374 Ir tau( 374) = ( 0.0555556 0.0962250 0.1794938 ) 375 Ir tau( 375) = ( 0.0000000 0.1924501 0.1794938 ) 376 Ir tau( 376) = ( -0.0555556 0.2886751 0.1794938 ) 377 Ir tau( 377) = ( -0.1111111 0.3849002 0.1794938 ) 378 Ir tau( 378) = ( -0.1666667 0.4811252 0.1794938 ) 379 Ir tau( 379) = ( -0.2222222 0.5773503 0.1794938 ) 380 Ir tau( 380) = ( -0.2777778 0.6735753 0.1794938 ) 381 Ir tau( 381) = ( 0.2777778 -0.0962250 0.1794938 ) 382 Ir tau( 382) = ( 0.2222222 0.0000000 0.1794938 ) 383 Ir tau( 383) = ( 0.1666667 0.0962250 0.1794938 ) 384 Ir tau( 384) = ( 0.1111111 0.1924501 0.1794938 ) 385 Ir tau( 385) = ( 0.0555556 0.2886751 0.1794938 ) 386 Ir tau( 386) = ( 0.0000000 0.3849002 0.1794938 ) 387 Ir tau( 387) = ( -0.0555556 0.4811252 0.1794938 ) 388 Ir tau( 388) = ( -0.1111111 0.5773503 0.1794938 ) 389 Ir tau( 389) = ( -0.1666667 0.6735753 0.1794938 ) 390 Ir tau( 390) = ( 0.3888889 -0.0962250 0.1794938 ) 391 Ir tau( 391) = ( 0.3333333 0.0000000 0.1794938 ) 392 Ir tau( 392) = ( 0.2777778 0.0962250 0.1794938 ) 393 Ir tau( 393) = ( 0.2222222 0.1924501 0.1794938 ) 394 Ir tau( 394) = ( 0.1666667 0.2886751 0.1794938 ) 395 Ir tau( 395) = ( 0.1111111 0.3849002 0.1794938 ) 396 Ir tau( 396) = ( 0.0555556 0.4811252 0.1794938 ) 397 Ir tau( 397) = ( -0.0000000 0.5773503 0.1794938 ) 398 Ir tau( 398) = ( -0.0555556 0.6735753 0.1794938 ) 399 Ir tau( 399) = ( 0.5000000 -0.0962250 0.1794938 ) 400 Ir tau( 400) = ( 0.4444444 0.0000000 0.1794938 ) 401 Ir tau( 401) = ( 0.3888889 0.0962250 0.1794938 ) 402 Ir tau( 402) = ( 0.3333333 0.1924501 0.1794938 ) 403 Ir tau( 403) = ( 0.2777778 0.2886751 0.1794938 ) 404 Ir tau( 404) = ( 0.2222222 0.3849002 0.1794938 ) 405 Ir tau( 405) = ( 0.1666667 0.4811252 0.1794938 ) 406 Ir tau( 406) = ( 0.1111111 0.5773503 0.1794938 ) 407 Ir tau( 407) = ( 0.0555556 0.6735753 0.1794938 ) 408 Ir tau( 408) = ( 0.6111111 -0.0962250 0.1794938 ) 409 Ir tau( 409) = ( 0.5555556 0.0000000 0.1794938 ) 410 Ir tau( 410) = ( 0.5000000 0.0962250 0.1794938 ) 411 Ir tau( 411) = ( 0.4444444 0.1924501 0.1794938 ) 412 Ir tau( 412) = ( 0.3888889 0.2886751 0.1794938 ) 413 Ir tau( 413) = ( 0.3333333 0.3849002 0.1794938 ) 414 Ir tau( 414) = ( 0.2777778 0.4811252 0.1794938 ) 415 Ir tau( 415) = ( 0.2222222 0.5773503 0.1794938 ) 416 Ir tau( 416) = ( 0.1666667 0.6735753 0.1794938 ) 417 Ir tau( 417) = ( 0.7222222 -0.0962250 0.1794938 ) 418 Ir tau( 418) = ( 0.6666667 0.0000000 0.1794938 ) 419 Ir tau( 419) = ( 0.6111111 0.0962250 0.1794938 ) 420 Ir tau( 420) = ( 0.5555556 0.1924501 0.1794938 ) 421 Ir tau( 421) = ( 0.5000000 0.2886751 0.1794938 ) 422 Ir tau( 422) = ( 0.4444444 0.3849002 0.1794938 ) 423 Ir tau( 423) = ( 0.3888889 0.4811252 0.1794938 ) 424 Ir tau( 424) = ( 0.3333333 0.5773503 0.1794938 ) 425 Ir tau( 425) = ( 0.2777778 0.6735753 0.1794938 ) 426 Ir tau( 426) = ( 0.8333333 -0.0962250 0.1794938 ) 427 Ir tau( 427) = ( 0.7777778 0.0000000 0.1794938 ) 428 Ir tau( 428) = ( 0.7222222 0.0962250 0.1794938 ) 429 Ir tau( 429) = ( 0.6666667 0.1924501 0.1794938 ) 430 Ir tau( 430) = ( 0.6111111 0.2886751 0.1794938 ) 431 Ir tau( 431) = ( 0.5555556 0.3849002 0.1794938 ) 432 Ir tau( 432) = ( 0.5000000 0.4811252 0.1794938 ) 433 Ir tau( 433) = ( 0.4444444 0.5773503 0.1794938 ) 434 Ir tau( 434) = ( 0.3888889 0.6735753 0.1794938 ) 435 Ir tau( 435) = ( 0.9444444 -0.0962250 0.1794938 ) 436 Ir tau( 436) = ( 0.8888889 0.0000000 0.1794938 ) 437 Ir tau( 437) = ( 0.8333333 0.0962250 0.1794938 ) 438 Ir tau( 438) = ( 0.7777778 0.1924501 0.1794938 ) 439 Ir tau( 439) = ( 0.7222222 0.2886751 0.1794938 ) 440 Ir tau( 440) = ( 0.6666667 0.3849002 0.1794938 ) 441 Ir tau( 441) = ( 0.6111111 0.4811252 0.1794938 ) 442 Ir tau( 442) = ( 0.5555556 0.5773503 0.1794938 ) 443 Ir tau( 443) = ( 0.5000000 0.6735753 0.1794938 ) number of k points= 8 Marzari-Vanderbilt smearing, width (Ry)= 0.0250 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000 k( 2) = ( 0.0000000 0.0000000 -0.4337393), wk = 0.1250000 k( 3) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.3750000 k( 4) = ( 0.0000000 -0.5773503 -0.4337393), wk = 0.3750000 k( 5) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000 k( 6) = ( 0.0000000 0.0000000 -0.4337393), wk = 0.1250000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.3750000 k( 8) = ( 0.0000000 -0.5773503 -0.4337393), wk = 0.3750000 Dense grid: 2233063 G-vectors FFT dimensions: ( 180, 180, 192) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 955.81 Mb ( 34936, 1793) NL pseudopotentials 3184.63 Mb ( 34936, 5974) Each V/rho on FFT grid 23.73 Mb ( 777600, 2) Each G-vector array 2.13 Mb ( 279131) G-vector shells 0.48 Mb ( 62923) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3823.26 Mb ( 34936, 7172) Each subspace H/S matrix 196.22 Mb (3586,3586) Each matrix 163.44 Mb ( 5974, 1793) Arrays for rho mixing 94.92 Mb ( 777600, 8) %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine seqopn (16): error opening ./grir443/GRIR.igk %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... APPLICATION TERMINATED WITH THE EXIT STRING: Hangup (signal 1)