1 2 Program PWSCF v.6.5 starts on 21Mar2020 at 18:41:10 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 "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 8 URL http://www.quantum-espresso.org", 9 in publications or presentations arising from this work. More details at 10 http://www.quantum-espresso.org/quote 11 12 Parallel version (MPI), running on 1 processors 13 14 MPI processes distributed on 1 nodes 15 Fft bands division: nmany = 1 16 Waiting for input... 17 Reading input from standard input 18 19 Current dimensions of program PWSCF are: 20 Max number of different atomic species (ntypx) = 10 21 Max number of k-points (npk) = 40000 22 Max angular momentum in pseudopotentials (lmaxx) = 3 23 24 Subspace diagonalization in iterative solution of the eigenvalue problem: 25 a serial algorithm will be used 26 27 28 G-vector sticks info 29 -------------------- 30 sticks: dense smooth PW G-vecs: dense smooth PW 31 Sum 121 121 43 869 869 181 32 33 34 35 bravais-lattice index = 2 36 lattice parameter (alat) = 7.5000 a.u. 37 unit-cell volume = 105.4688 (a.u.)^3 38 number of atoms/cell = 1 39 number of atomic types = 1 40 number of electrons = 3.00 41 number of Kohn-Sham states= 6 42 kinetic-energy cutoff = 15.0000 Ry 43 charge density cutoff = 60.0000 Ry 44 convergence threshold = 1.0E-08 45 mixing beta = 0.7000 46 number of iterations used = 8 plain mixing 47 Exchange-correlation= SLA PZ NOGX NOGC 48 ( 1 1 0 0 0 0 0) 49 50 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 51 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 52 53 crystal axes: (cart. coord. in units of alat) 54 a(1) = ( -0.500000 0.000000 0.500000 ) 55 a(2) = ( 0.000000 0.500000 0.500000 ) 56 a(3) = ( -0.500000 0.500000 0.000000 ) 57 58 reciprocal axes: (cart. coord. in units 2 pi/alat) 59 b(1) = ( -1.000000 -1.000000 1.000000 ) 60 b(2) = ( 1.000000 1.000000 1.000000 ) 61 b(3) = ( -1.000000 1.000000 -1.000000 ) 62 63 64 PseudoPot. # 1 for Al read from file: 65 ../../pseudo/Al.pz-vbc.UPF 66 MD5 check sum: f06ceae8da0fe5c02c98e3688433298c 67 Pseudo is Norm-conserving, Zval = 3.0 68 Generated by new atomic code, or converted to UPF format 69 Using radial grid of 171 points, 2 beta functions with: 70 l(1) = 0 71 l(2) = 1 72 73 atomic species valence mass pseudopotential 74 Al 3.00 26.98000 Al( 1.00) 75 76 48 Sym. Ops., with inversion, found (44 have fractional translation) 77 78 79 80 Cartesian axes 81 82 site n. atom positions (alat units) 83 1 Al tau( 1) = ( -0.1666667 0.3333333 0.5000000 ) 84 85 number of k points= 29 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 86 cart. coord. in units 2pi/alat 87 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 88 k( 2) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0312500 89 k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 90 k( 4) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0312500 91 k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0156250 92 k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 93 k( 7) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0937500 94 k( 8) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0937500 95 k( 9) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0937500 96 k( 10) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0937500 97 k( 11) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0937500 98 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0468750 99 k( 13) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0234375 100 k( 14) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0937500 101 k( 15) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0937500 102 k( 16) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0937500 103 k( 17) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0468750 104 k( 18) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0234375 105 k( 19) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0937500 106 k( 20) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0468750 107 k( 21) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0117188 108 k( 22) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0937500 109 k( 23) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.1875000 110 k( 24) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0937500 111 k( 25) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0937500 112 k( 26) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000 113 k( 27) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0937500 114 k( 28) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0468750 115 k( 29) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0234375 116 117 Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) 118 119 Estimated max dynamical RAM per process > 1.04 MB 120 121 Initial potential from superposition of free atoms 122 123 starting charge 2.99794, renormalised to 3.00000 124 Starting wfcs are 4 randomized atomic wfcs + 2 random wfcs 125 126 total cpu time spent up to now is 0.1 secs 127 128 Self-consistent Calculation 129 130 iteration # 1 ecut= 15.00 Ry beta= 0.70 131 Davidson diagonalization with overlap 132 ethr = 1.00E-02, avg # of iterations = 4.1 133 134 Threshold (ethr) on eigenvalues was too large: 135 Diagonalizing with lowered threshold 136 137 Davidson diagonalization with overlap 138 ethr = 1.98E-04, avg # of iterations = 1.3 139 140 total cpu time spent up to now is 0.3 secs 141 142 total energy = -4.18634631 Ry 143 estimated scf accuracy < 0.00591301 Ry 144 145 iteration # 2 ecut= 15.00 Ry beta= 0.70 146 Davidson diagonalization with overlap 147 ethr = 1.97E-04, avg # of iterations = 1.1 148 149 total cpu time spent up to now is 0.3 secs 150 151 total energy = -4.18634182 Ry 152 estimated scf accuracy < 0.00046094 Ry 153 154 iteration # 3 ecut= 15.00 Ry beta= 0.70 155 Davidson diagonalization with overlap 156 ethr = 1.54E-05, avg # of iterations = 1.3 157 158 total cpu time spent up to now is 0.4 secs 159 160 total energy = -4.18634463 Ry 161 estimated scf accuracy < 0.00000029 Ry 162 163 iteration # 4 ecut= 15.00 Ry beta= 0.70 164 Davidson diagonalization with overlap 165 ethr = 9.78E-09, avg # of iterations = 1.9 166 167 total cpu time spent up to now is 0.5 secs 168 169 End of self-consistent calculation 170 171 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 172 173 -3.1904 21.1791 21.1791 22.5559 22.5559 22.5559 174 175 k =-0.1250 0.1250-0.1250 ( 107 PWs) bands (ev): 176 177 -2.7432 16.7424 20.1788 20.1788 23.2675 24.1714 178 179 k =-0.2500 0.2500-0.2500 ( 104 PWs) bands (ev): 180 181 -1.4192 11.7921 19.3971 19.3972 22.9602 23.3426 182 183 k =-0.3750 0.3750-0.3750 ( 99 PWs) bands (ev): 184 185 0.7472 7.4148 19.3063 19.3063 21.3010 21.3010 186 187 k = 0.5000-0.5000 0.5000 ( 108 PWs) bands (ev): 188 189 3.5959 3.8201 19.8996 19.8996 19.9676 19.9676 190 191 k = 0.0000 0.2500 0.0000 ( 109 PWs) bands (ev): 192 193 -2.5963 18.3809 18.3809 18.5807 21.4898 23.2598 194 195 k =-0.1250 0.3750-0.1250 ( 105 PWs) bands (ev): 196 197 -1.5646 13.6745 17.3092 18.8466 20.1249 22.7025 198 199 k =-0.2500 0.5000-0.2500 ( 100 PWs) bands (ev): 200 201 0.3184 9.1428 16.9626 17.6720 18.7359 24.8907 202 203 k = 0.6250-0.3750 0.6250 ( 103 PWs) bands (ev): 204 205 3.0030 5.2356 16.0319 17.3393 19.1716 23.3119 206 207 k = 0.5000-0.2500 0.5000 ( 103 PWs) bands (ev): 208 209 2.0232 6.4566 15.1468 18.4483 20.3702 22.4444 210 211 k = 0.3750-0.1250 0.3750 ( 100 PWs) bands (ev): 212 213 -0.4008 10.5631 15.0570 20.2786 22.2917 22.3017 214 215 k = 0.2500 0.0000 0.2500 ( 109 PWs) bands (ev): 216 217 -2.0060 14.8067 16.1745 22.3350 22.5311 23.9985 218 219 k = 0.0000 0.5000 0.0000 ( 101 PWs) bands (ev): 220 221 -0.8352 15.7883 15.9791 15.9791 16.6948 19.6305 222 223 k =-0.1250 0.6250-0.1250 ( 102 PWs) bands (ev): 224 225 0.7484 11.5552 13.9820 15.3797 16.8431 20.9945 226 227 k = 0.7500-0.2500 0.7500 ( 104 PWs) bands (ev): 228 229 3.1397 7.5222 12.0332 15.5077 17.2170 24.6967 230 231 k = 0.6250-0.1250 0.6250 ( 101 PWs) bands (ev): 232 233 4.1106 6.2837 10.9030 16.3666 18.2368 26.3745 234 235 k = 0.5000 0.0000 0.5000 ( 97 PWs) bands (ev): 236 237 1.4601 9.5229 11.1704 17.9584 19.9899 26.2530 238 239 k = 0.0000 0.7500 0.0000 ( 104 PWs) bands (ev): 240 241 2.0191 10.9279 14.0595 14.5356 14.5356 18.2073 242 243 k = 0.8750-0.1250 0.8750 ( 104 PWs) bands (ev): 244 245 4.0824 8.6645 10.5465 14.4188 15.7415 20.0602 246 247 k = 0.7500 0.0000 0.7500 ( 102 PWs) bands (ev): 248 249 6.3730 6.8679 7.9529 15.0260 16.6758 24.2856 250 251 k = 0.0000-1.0000 0.0000 ( 108 PWs) bands (ev): 252 253 5.3322 6.6439 13.4761 14.0562 14.0562 17.6954 254 255 k =-0.2500 0.5000 0.0000 ( 104 PWs) bands (ev): 256 257 -0.2570 12.1642 13.7101 17.2559 20.6545 22.4778 258 259 k = 0.6250-0.3750 0.8750 ( 103 PWs) bands (ev): 260 261 1.8823 8.4268 12.9754 15.1041 21.3116 23.4585 262 263 k = 0.5000-0.2500 0.7500 ( 102 PWs) bands (ev): 264 265 4.6529 4.9627 13.3015 13.9658 21.8092 22.3648 266 267 k = 0.7500-0.2500 1.0000 ( 102 PWs) bands (ev): 268 269 2.5826 10.5748 11.2912 12.4298 19.1119 21.2514 270 271 k = 0.6250-0.1250 0.8750 ( 104 PWs) bands (ev): 272 273 5.1677 7.3413 9.7861 12.0722 20.3586 24.5659 274 275 k = 0.5000 0.0000 0.7500 ( 108 PWs) bands (ev): 276 277 4.2439 7.9411 9.5098 13.1695 21.6037 24.9640 278 279 k =-0.2500-1.0000 0.0000 ( 104 PWs) bands (ev): 280 281 5.8512 7.2030 10.0444 11.7573 18.5864 20.8033 282 283 k =-0.5000-1.0000 0.0000 ( 108 PWs) bands (ev): 284 285 7.4162 7.4162 8.3730 9.6362 24.4638 24.4638 286 287 the Fermi energy is 8.1777 ev 288 289! total energy = -4.18634465 Ry 290 estimated scf accuracy < 3.8E-09 Ry 291 smearing contrib. (-TS) = 0.00064880 Ry 292 internal energy E=F+TS = -4.18699344 Ry 293 294 The total energy is F=E-TS. E is the sum of the following terms: 295 one-electron contribution = 2.93961048 Ry 296 hartree contribution = 0.01002923 Ry 297 xc contribution = -1.63479862 Ry 298 ewald contribution = -5.50183453 Ry 299 300 convergence has been achieved in 4 iterations 301 302 Writing output data file ./aluminum.save/ 303 304 init_run : 0.03s CPU 0.03s WALL ( 1 calls) 305 electrons : 0.38s CPU 0.39s WALL ( 1 calls) 306 307 Called by init_run: 308 wfcinit : 0.02s CPU 0.03s WALL ( 1 calls) 309 potinit : 0.00s CPU 0.00s WALL ( 1 calls) 310 hinit0 : 0.00s CPU 0.01s WALL ( 1 calls) 311 312 Called by electrons: 313 c_bands : 0.32s CPU 0.33s WALL ( 5 calls) 314 sum_band : 0.06s CPU 0.06s WALL ( 5 calls) 315 v_of_rho : 0.00s CPU 0.00s WALL ( 5 calls) 316 mix_rho : 0.00s CPU 0.00s WALL ( 5 calls) 317 318 Called by c_bands: 319 init_us_2 : 0.01s CPU 0.01s WALL ( 319 calls) 320 cegterg : 0.31s CPU 0.32s WALL ( 145 calls) 321 322 Called by sum_band: 323 sum_band:wei : 0.00s CPU 0.00s WALL ( 5 calls) 324 sum_band:loo : 0.05s CPU 0.06s WALL ( 5 calls) 325 sum_band:buf : 0.00s CPU 0.00s WALL ( 145 calls) 326 sum_band:ini : 0.00s CPU 0.00s WALL ( 145 calls) 327 328 Called by *egterg: 329 cdiaghg : 0.05s CPU 0.05s WALL ( 398 calls) 330 h_psi : 0.26s CPU 0.27s WALL ( 456 calls) 331 g_psi : 0.00s CPU 0.00s WALL ( 282 calls) 332 333 Called by h_psi: 334 h_psi:calbec : 0.01s CPU 0.01s WALL ( 456 calls) 335 vloc_psi : 0.24s CPU 0.25s WALL ( 456 calls) 336 add_vuspsi : 0.00s CPU 0.00s WALL ( 456 calls) 337 338 General routines 339 calbec : 0.01s CPU 0.00s WALL ( 456 calls) 340 fft : 0.00s CPU 0.00s WALL ( 15 calls) 341 ffts : 0.00s CPU 0.00s WALL ( 5 calls) 342 fftw : 0.26s CPU 0.27s WALL ( 5468 calls) 343 344 Parallel routines 345 346 PWSCF : 0.45s CPU 0.47s WALL 347 348 349 This run was terminated on: 18:41:11 21Mar2020 350 351=------------------------------------------------------------------------------= 352 JOB DONE. 353=------------------------------------------------------------------------------= 354