1 2 Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:11:22 3 4 This program is part of the open-source Quantum ESPRESSO suite 5 for quantum simulation of materials; please cite 6 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); 7 URL http://www.quantum-espresso.org", 8 in publications or presentations arising from this work. More details at 9 http://www.quantum-espresso.org/quote 10 11 Serial version 12 Reading input from metal-2.in 13 14 Current dimensions of program PWSCF are: 15 Max number of different atomic species (ntypx) = 10 16 Max number of k-points (npk) = 40000 17 Max angular momentum in pseudopotentials (lmaxx) = 3 18 19 Atomic positions and unit cell read from directory: 20 /home/giannozz/trunk/espresso/test-suite/..//tempdir/pwscf.save/ 21 22 23 G-vector sticks info 24 -------------------- 25 sticks: dense smooth PW G-vecs: dense smooth PW 26 Sum 121 121 55 869 869 259 27 28 29 30 bravais-lattice index = 2 31 lattice parameter (alat) = 7.5000 a.u. 32 unit-cell volume = 105.4688 (a.u.)^3 33 number of atoms/cell = 1 34 number of atomic types = 1 35 number of electrons = 3.00 36 number of Kohn-Sham states= 4 37 kinetic-energy cutoff = 15.0000 Ry 38 charge density cutoff = 60.0000 Ry 39 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) 40 41 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 42 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 43 44 crystal axes: (cart. coord. in units of alat) 45 a(1) = ( -0.500000 0.000000 0.500000 ) 46 a(2) = ( 0.000000 0.500000 0.500000 ) 47 a(3) = ( -0.500000 0.500000 0.000000 ) 48 49 reciprocal axes: (cart. coord. in units 2 pi/alat) 50 b(1) = ( -1.000000 -1.000000 1.000000 ) 51 b(2) = ( 1.000000 1.000000 1.000000 ) 52 b(3) = ( -1.000000 1.000000 -1.000000 ) 53 54 55 PseudoPot. # 1 for Al read from file: 56 /home/giannozz/trunk/espresso/test-suite/..//pseudo/Al.pz-vbc.UPF 57 MD5 check sum: 614279c88ff8d45c90147292d03ed420 58 Pseudo is Norm-conserving, Zval = 3.0 59 Generated by new atomic code, or converted to UPF format 60 Using radial grid of 171 points, 2 beta functions with: 61 l(1) = 0 62 l(2) = 1 63 64 atomic species valence mass pseudopotential 65 Al 3.00 26.98000 Al( 1.00) 66 67 48 Sym. Ops., with inversion, found 68 69 70 71 Cartesian axes 72 73 site n. atom positions (alat units) 74 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 75 76 number of k points= 28 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 77 cart. coord. in units 2pi/alat 78 k( 1) = ( -0.0833333 0.0833333 0.0833333), wk = 0.0185185 79 k( 2) = ( -0.2500000 0.2500000 -0.0833333), wk = 0.0555556 80 k( 3) = ( -0.4166667 0.4166667 -0.2500000), wk = 0.0555556 81 k( 4) = ( 0.4166667 -0.4166667 0.5833333), wk = 0.0555556 82 k( 5) = ( 0.2500000 -0.2500000 0.4166667), wk = 0.0555556 83 k( 6) = ( 0.0833333 -0.0833333 0.2500000), wk = 0.0555556 84 k( 7) = ( -0.0833333 0.4166667 0.0833333), wk = 0.0555556 85 k( 8) = ( -0.2500000 0.5833333 -0.0833333), wk = 0.1111111 86 k( 9) = ( 0.5833333 -0.2500000 0.7500000), wk = 0.1111111 87 k( 10) = ( 0.4166667 -0.0833333 0.5833333), wk = 0.1111111 88 k( 11) = ( 0.2500000 0.0833333 0.4166667), wk = 0.1111111 89 k( 12) = ( -0.0833333 0.7500000 0.0833333), wk = 0.0555556 90 k( 13) = ( 0.7500000 -0.0833333 0.9166667), wk = 0.1111111 91 k( 14) = ( 0.5833333 0.0833333 0.7500000), wk = 0.1111111 92 k( 15) = ( 0.4166667 0.2500000 0.5833333), wk = 0.1111111 93 k( 16) = ( -0.0833333 -0.9166667 0.0833333), wk = 0.0555556 94 k( 17) = ( -0.2500000 -0.7500000 -0.0833333), wk = 0.1111111 95 k( 18) = ( -0.0833333 -0.5833333 0.0833333), wk = 0.0555556 96 k( 19) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0185185 97 k( 20) = ( -0.4166667 0.4166667 0.0833333), wk = 0.0555556 98 k( 21) = ( 0.4166667 -0.4166667 0.9166667), wk = 0.0555556 99 k( 22) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.0555556 100 k( 23) = ( -0.2500000 0.5833333 0.2500000), wk = 0.0555556 101 k( 24) = ( 0.5833333 -0.2500000 1.0833333), wk = 0.1111111 102 k( 25) = ( 0.4166667 -0.0833333 0.9166667), wk = 0.1111111 103 k( 26) = ( -0.2500000 -1.0833333 0.2500000), wk = 0.0555556 104 k( 27) = ( -0.4166667 0.4166667 0.4166667), wk = 0.0185185 105 k( 28) = ( 0.4166667 -0.4166667 1.2500000), wk = 0.0555556 106 107 Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) 108 109 Estimated max dynamical RAM per process > 0.48 MB 110 111 The potential is recalculated from file : 112 /home/giannozz/trunk/espresso/test-suite/..//tempdir/pwscf.save/charge-density.dat 113 114 Starting wfc are 4 randomized atomic wfcs 115 116 Band Structure Calculation 117 Davidson diagonalization with overlap 118 119 ethr = 3.33E-08, avg # of iterations = 10.4 120 121 total cpu time spent up to now is 0.2 secs 122 123 End of band structure calculation 124 125 k =-0.0833 0.0833 0.0833 ( 113 PWs) bands (ev): 126 127 -2.9919 18.4611 20.5664 20.5664 128 129 k =-0.2500 0.2500-0.0833 ( 103 PWs) bands (ev): 130 131 -1.9384 14.0224 17.0321 21.4887 132 133 k =-0.4167 0.4167-0.2500 ( 103 PWs) bands (ev): 134 135 0.6357 8.0207 16.5640 19.8674 136 137 k = 0.4167-0.4167 0.5833 ( 102 PWs) bands (ev): 138 139 3.1421 4.6441 17.4635 18.1210 140 141 k = 0.2500-0.2500 0.4167 ( 104 PWs) bands (ev): 142 143 -0.3863 9.9152 17.6642 19.2617 144 145 k = 0.0833-0.0833 0.2500 ( 107 PWs) bands (ev): 146 147 -2.4637 16.2599 18.4965 19.8042 148 149 k =-0.0833 0.4167 0.0833 ( 106 PWs) bands (ev): 150 151 -1.4192 14.4151 16.7823 18.0723 152 153 k =-0.2500 0.5833-0.0833 ( 103 PWs) bands (ev): 154 155 0.6373 10.7422 13.9071 15.3647 156 157 k = 0.5833-0.2500 0.7500 ( 102 PWs) bands (ev): 158 159 4.1174 5.6168 12.9263 14.4322 160 161 k = 0.4167-0.0833 0.5833 ( 103 PWs) bands (ev): 162 163 1.6480 8.8630 12.1516 16.2069 164 165 k = 0.2500 0.0833 0.4167 ( 103 PWs) bands (ev): 166 167 -0.9000 12.1574 15.3049 19.3347 168 169 k =-0.0833 0.7500 0.0833 ( 105 PWs) bands (ev): 170 171 2.1458 11.0180 12.1106 14.6431 172 173 k = 0.7500-0.0833 0.9167 ( 104 PWs) bands (ev): 174 175 5.0320 8.2172 9.3932 12.6530 176 177 k = 0.5833 0.0833 0.7500 ( 102 PWs) bands (ev): 178 179 5.0886 6.4961 9.7756 13.9434 180 181 k = 0.4167 0.2500 0.5833 ( 103 PWs) bands (ev): 182 183 2.1486 6.5771 15.2206 16.6576 184 185 k =-0.0833-0.9167 0.0833 ( 104 PWs) bands (ev): 186 187 4.5527 7.7741 11.6176 14.2189 188 189 k =-0.2500-0.7500-0.0833 ( 104 PWs) bands (ev): 190 191 2.6448 9.7777 11.5101 13.1551 192 193 k =-0.0833-0.5833 0.0833 ( 103 PWs) bands (ev): 194 195 0.1275 13.0051 14.7972 15.4989 196 197 k =-0.2500 0.2500 0.2500 ( 104 PWs) bands (ev): 198 199 -1.4187 11.7930 19.3981 19.3981 200 201 k =-0.4167 0.4167 0.0833 ( 100 PWs) bands (ev): 202 203 0.1277 10.2826 13.5498 19.4284 204 205 k = 0.4167-0.4167 0.9167 ( 103 PWs) bands (ev): 206 207 3.1446 7.4409 10.7445 16.8140 208 209 k = 0.2500-0.2500 0.7500 ( 104 PWs) bands (ev): 210 211 3.1403 7.5229 12.0337 15.5085 212 213 k =-0.2500 0.5833 0.2500 ( 105 PWs) bands (ev): 214 215 1.1427 8.4840 15.7136 16.3677 216 217 k = 0.5833-0.2500 1.0833 ( 105 PWs) bands (ev): 218 219 3.6331 7.9101 11.1271 12.6579 220 221 k = 0.4167-0.0833 0.9167 ( 105 PWs) bands (ev): 222 223 5.9794 7.4187 9.2073 10.9213 224 225 k =-0.2500-1.0833 0.2500 ( 102 PWs) bands (ev): 226 227 5.5040 7.0195 8.8395 15.0804 228 229 k =-0.4167 0.4167 0.4167 ( 105 PWs) bands (ev): 230 231 1.6472 6.1009 19.4348 19.4348 232 233 k = 0.4167-0.4167 1.2500 ( 103 PWs) bands (ev): 234 235 3.6336 5.1285 13.8981 17.2487 236 237 the Fermi energy is 8.2521 ev 238 239 Writing output data file pwscf.save 240 241 init_run : 0.01s CPU 0.01s WALL ( 1 calls) 242 electrons : 0.14s CPU 0.14s WALL ( 1 calls) 243 244 Called by init_run: 245 wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) 246 potinit : 0.00s CPU 0.00s WALL ( 1 calls) 247 248 Called by electrons: 249 c_bands : 0.13s CPU 0.14s WALL ( 1 calls) 250 v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) 251 252 Called by c_bands: 253 init_us_2 : 0.00s CPU 0.00s WALL ( 28 calls) 254 cegterg : 0.12s CPU 0.13s WALL ( 28 calls) 255 256 Called by sum_band: 257 258 Called by *egterg: 259 h_psi : 0.08s CPU 0.10s WALL ( 348 calls) 260 g_psi : 0.01s CPU 0.00s WALL ( 292 calls) 261 cdiaghg : 0.02s CPU 0.02s WALL ( 320 calls) 262 263 Called by h_psi: 264 h_psi:pot : 0.08s CPU 0.10s WALL ( 348 calls) 265 h_psi:calbec : 0.00s CPU 0.00s WALL ( 348 calls) 266 vloc_psi : 0.08s CPU 0.10s WALL ( 348 calls) 267 add_vuspsi : 0.00s CPU 0.00s WALL ( 348 calls) 268 269 General routines 270 calbec : 0.00s CPU 0.00s WALL ( 348 calls) 271 fft : 0.00s CPU 0.00s WALL ( 4 calls) 272 fftw : 0.08s CPU 0.09s WALL ( 2082 calls) 273 davcio : 0.00s CPU 0.00s WALL ( 56 calls) 274 275 276 PWSCF : 0.36s CPU 0.37s WALL 277 278 279 This run was terminated on: 10:11:22 12Jul2017 280 281=------------------------------------------------------------------------------= 282 JOB DONE. 283=------------------------------------------------------------------------------= 284