1 2 Program PWSCF v.6.5 starts on 22May2020 at 10:45:36 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 Reading input from dos2.in 17Warning: card &CELL ignored 18Warning: card CELL_DYNAMICS = 'DAMP-W' , ignored 19Warning: card PRESS = 0.00 , ignored 20Warning: card WMASS = 0.00700000 ignored 21Warning: card / ignored 22 23 Current dimensions of program PWSCF are: 24 Max number of different atomic species (ntypx) = 10 25 Max number of k-points (npk) = 40000 26 Max angular momentum in pseudopotentials (lmaxx) = 3 27 28 Atomic positions and unit cell read from directory: 29 ./pwscf.save/ 30 Atomic positions from file used, from input discarded 31 32 33 File ./pwscf.update deleted, as requested 34 35 File ./pwscf.md deleted, as requested 36 37 Subspace diagonalization in iterative solution of the eigenvalue problem: 38 a serial algorithm will be used 39 40 41 G-vector sticks info 42 -------------------- 43 sticks: dense smooth PW G-vecs: dense smooth PW 44 Sum 601 601 183 9193 9193 1571 45 46 47 48 bravais-lattice index = 14 49 lattice parameter (alat) = 7.0103 a.u. 50 unit-cell volume = 544.2071 (a.u.)^3 51 number of atoms/cell = 2 52 number of atomic types = 1 53 number of electrons = 10.00 54 number of Kohn-Sham states= 9 55 kinetic-energy cutoff = 25.0000 Ry 56 charge density cutoff = 100.0000 Ry 57 Exchange-correlation= SLA PZ NOGX NOGC 58 ( 1 1 0 0 0 0 0) 59 60 celldm(1)= 7.010336 celldm(2)= 1.000000 celldm(3)= 1.000000 61 celldm(4)= 0.495175 celldm(5)= 0.495175 celldm(6)= 0.495175 62 63 crystal axes: (cart. coord. in units of alat) 64 a(1) = ( 1.379287 -0.275694 -0.213288 ) 65 a(2) = ( 0.502806 0.995280 -0.147282 ) 66 a(3) = ( 0.488651 0.166075 0.952828 ) 67 68 reciprocal axes: (cart. coord. in units 2 pi/alat) 69 b(1) = ( 0.615845 -0.348858 -0.255027 ) 70 b(2) = ( 0.143876 0.897977 -0.230300 ) 71 b(3) = ( 0.160095 0.060712 0.956822 ) 72 73 74 PseudoPot. # 1 for As read from file: 75 /home/fonari/QE-builds/q-e/test-suite/..//pseudo/As.pz-bhs.UPF 76 MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293 77 Pseudo is Norm-conserving, Zval = 5.0 78 Generated by new atomic code, or converted to UPF format 79 Using radial grid of 525 points, 2 beta functions with: 80 l(1) = 0 81 l(2) = 1 82 83 atomic species valence mass pseudopotential 84 As 5.00 74.90000 As( 1.00) 85 86 2 Sym. Ops., with inversion, found 87 88 89 90 Cartesian axes 91 92 site n. atom positions (alat units) 93 1 As tau( 1) = ( 0.3046372 0.3540930 0.2446296 ) 94 2 As tau( 2) = ( -0.3046372 -0.3540930 -0.2446296 ) 95 96 number of k points= 32 Methfessel-Paxton smearing, width (Ry)= 0.0050 97 cart. coord. in units 2pi/alat 98 k( 1) = ( 0.1149770 0.0762289 0.0589368), wk = 0.0625000 99 k( 2) = ( 0.1550007 0.0914070 0.2981424), wk = 0.0625000 100 k( 3) = ( 0.0349296 0.0458728 -0.4194742), wk = 0.0625000 101 k( 4) = ( 0.0749533 0.0610508 -0.1802687), wk = 0.0625000 102 k( 5) = ( 0.1509460 0.3007232 0.0013617), wk = 0.0625000 103 k( 6) = ( 0.1909697 0.3159013 0.2405673), wk = 0.0625000 104 k( 7) = ( 0.0708986 0.2703671 -0.4770494), wk = 0.0625000 105 k( 8) = ( 0.1109223 0.2855451 -0.2378438), wk = 0.0625000 106 k( 9) = ( 0.0430390 -0.3727597 0.1740871), wk = 0.0625000 107 k( 10) = ( 0.0830627 -0.3575816 0.4132926), wk = 0.0625000 108 k( 11) = ( -0.0370084 -0.4031159 -0.3043240), wk = 0.0625000 109 k( 12) = ( 0.0030153 -0.3879378 -0.0651185), wk = 0.0625000 110 k( 13) = ( 0.0790080 -0.1482654 0.1165120), wk = 0.0625000 111 k( 14) = ( 0.1190317 -0.1330873 0.3557175), wk = 0.0625000 112 k( 15) = ( -0.0010394 -0.1786216 -0.3618991), wk = 0.0625000 113 k( 16) = ( 0.0389843 -0.1634435 -0.1226936), wk = 0.0625000 114 k( 17) = ( 0.2689384 -0.0109857 -0.0048199), wk = 0.0625000 115 k( 18) = ( 0.3089621 0.0041924 0.2343857), wk = 0.0625000 116 k( 19) = ( 0.1888910 -0.0413418 -0.4832310), wk = 0.0625000 117 k( 20) = ( 0.2289147 -0.0261637 -0.2440254), wk = 0.0625000 118 k( 21) = ( 0.3049074 0.2135087 -0.0623950), wk = 0.0625000 119 k( 22) = ( 0.3449311 0.2286867 0.1768105), wk = 0.0625000 120 k( 23) = ( 0.2248600 0.1831525 -0.5408061), wk = 0.0625000 121 k( 24) = ( 0.2648837 0.1983306 -0.3016006), wk = 0.0625000 122 k( 25) = ( 0.1970004 -0.4599743 0.1103304), wk = 0.0625000 123 k( 26) = ( 0.2370241 -0.4447962 0.3495359), wk = 0.0625000 124 k( 27) = ( 0.1169530 -0.4903304 -0.3680807), wk = 0.0625000 125 k( 28) = ( 0.1569767 -0.4751523 -0.1288752), wk = 0.0625000 126 k( 29) = ( 0.2329694 -0.2354800 0.0527552), wk = 0.0625000 127 k( 30) = ( 0.2729931 -0.2203019 0.2919608), wk = 0.0625000 128 k( 31) = ( 0.1529220 -0.2658361 -0.4256559), wk = 0.0625000 129 k( 32) = ( 0.1929457 -0.2506580 -0.1864503), wk = 0.0625000 130 131 Dense grid: 9193 G-vectors FFT dimensions: ( 32, 25, 25) 132 133 Estimated max dynamical RAM per process > 4.35 MB 134 Message from routine read_rhog: 135 Conversion: Gamma charge to K charge 136 Plus vectors done 137 Search of minus vectors is going to take a while 138 139 The potential is recalculated from file : 140 ./pwscf.save/charge-density 141 142 Starting wfcs are 8 randomized atomic wfcs + 1 random wfcs 143 144 Band Structure Calculation 145 Davidson diagonalization with overlap 146 147 ethr = 1.00E-09, avg # of iterations = 24.0 148 149 total cpu time spent up to now is 1.6 secs 150 151 End of band structure calculation 152 153 k = 0.1150 0.0762 0.0589 ( 1146 PWs) bands (ev): 154 155 -18.7580 -13.1902 -9.4217 -7.7240 -5.3816 -3.1161 -2.4882 -1.6391 156 5.3180 157 158 k = 0.1550 0.0914 0.2981 ( 1151 PWs) bands (ev): 159 160 -17.9244 -15.2945 -8.8834 -7.2052 -4.6818 -3.3777 -2.7241 -1.2447 161 4.5096 162 163 k = 0.0349 0.0459-0.4195 ( 1150 PWs) bands (ev): 164 165 -17.6472 -15.8563 -9.0977 -5.4102 -4.4604 -3.8089 -3.0999 -1.9602 166 3.3417 167 168 k = 0.0750 0.0611-0.1803 ( 1145 PWs) bands (ev): 169 170 -18.6561 -13.8538 -8.7124 -7.3641 -5.2946 -3.0528 -2.3496 -1.9217 171 2.8395 172 173 k = 0.1509 0.3007 0.0014 ( 1148 PWs) bands (ev): 174 175 -18.2666 -14.6255 -9.4175 -6.7396 -4.8958 -3.6437 -2.4586 -1.2440 176 4.7802 177 178 k = 0.1910 0.3159 0.2406 ( 1149 PWs) bands (ev): 179 180 -17.5632 -15.4230 -10.2066 -7.9892 -4.4071 -2.8495 -1.3850 -0.0747 181 5.2894 182 183 k = 0.0709 0.2704-0.4770 ( 1148 PWs) bands (ev): 184 185 -17.0365 -16.2764 -10.2161 -7.0106 -3.9232 -3.5178 -1.7112 0.0070 186 3.9652 187 188 k = 0.1109 0.2855-0.2378 ( 1142 PWs) bands (ev): 189 190 -18.0954 -15.1364 -9.3247 -5.3539 -4.7054 -3.8723 -2.8032 -1.9657 191 3.4949 192 193 k = 0.0430-0.3728 0.1741 ( 1148 PWs) bands (ev): 194 195 -18.0953 -15.1376 -9.3232 -5.3536 -4.7185 -3.8695 -2.7806 -1.9666 196 3.4865 197 198 k = 0.0831-0.3576 0.4133 ( 1149 PWs) bands (ev): 199 200 -17.0379 -16.2746 -10.2170 -7.0100 -3.8888 -3.5524 -1.7113 0.0078 201 3.9698 202 203 k =-0.0370-0.4031-0.3043 ( 1143 PWs) bands (ev): 204 205 -17.5600 -15.4250 -10.2088 -7.9917 -4.4766 -2.8124 -1.3844 -0.0747 206 5.4466 207 208 k = 0.0030-0.3879-0.0651 ( 1143 PWs) bands (ev): 209 210 -18.2644 -14.6272 -9.4193 -6.7411 -4.9542 -3.6461 -2.4195 -1.2419 211 4.7910 212 213 k = 0.0790-0.1483 0.1165 ( 1141 PWs) bands (ev): 214 215 -18.6562 -13.8535 -8.7130 -7.3632 -5.2925 -3.0522 -2.3501 -1.9209 216 2.8433 217 218 k = 0.1190-0.1331 0.3557 ( 1153 PWs) bands (ev): 219 220 -17.6489 -15.8538 -9.1004 -5.4098 -4.4269 -3.8107 -3.1412 -1.9590 221 3.3558 222 223 k =-0.0010-0.1786-0.3619 ( 1150 PWs) bands (ev): 224 225 -17.9215 -15.2971 -8.8856 -7.2069 -4.7516 -3.3787 -2.6740 -1.2437 226 4.5108 227 228 k = 0.0390-0.1634-0.1227 ( 1147 PWs) bands (ev): 229 230 -18.7563 -13.1927 -9.4245 -7.7219 -5.4291 -3.1176 -2.4874 -1.6076 231 5.3200 232 233 k = 0.2689-0.0110-0.0048 ( 1145 PWs) bands (ev): 234 235 -18.7543 -13.1902 -9.4214 -7.7263 -5.4797 -3.1188 -2.4901 -1.6365 236 5.3338 237 238 k = 0.3090 0.0042 0.2344 ( 1153 PWs) bands (ev): 239 240 -17.9220 -15.2931 -8.8841 -7.2060 -4.7401 -3.3802 -2.7497 -1.2441 241 4.5295 242 243 k = 0.1889-0.0413-0.4832 ( 1149 PWs) bands (ev): 244 245 -17.6437 -15.8563 -9.0991 -5.4103 -4.5388 -3.8059 -3.1029 -1.9608 246 3.3444 247 248 k = 0.2289-0.0262-0.2440 ( 1146 PWs) bands (ev): 249 250 -18.6519 -13.8551 -8.7130 -7.3651 -5.4017 -3.0536 -2.3533 -1.9030 251 2.8471 252 253 k = 0.3049 0.2135-0.0624 ( 1150 PWs) bands (ev): 254 255 -18.2642 -14.6240 -9.4178 -6.7408 -4.9572 -3.6450 -2.4866 -1.2437 256 4.7881 257 258 k = 0.3449 0.2287 0.1768 ( 1156 PWs) bands (ev): 259 260 -17.5624 -15.4224 -10.2023 -7.9887 -4.4255 -2.8760 -1.3877 -0.0762 261 5.0391 262 263 k = 0.2249 0.1832-0.5408 ( 1160 PWs) bands (ev): 264 265 -17.0347 -16.2769 -10.2137 -7.0068 -3.9606 -3.5256 -1.7141 0.0056 266 3.9526 267 268 k = 0.2649 0.1983-0.3016 ( 1140 PWs) bands (ev): 269 270 -18.0925 -15.1356 -9.3257 -5.3579 -4.7748 -3.8702 -2.8153 -1.9677 271 3.4942 272 273 k = 0.1970-0.4600 0.1103 ( 1158 PWs) bands (ev): 274 275 -18.0926 -15.1372 -9.3243 -5.3578 -4.7890 -3.8676 -2.7912 -1.9687 276 3.4855 277 278 k = 0.2370-0.4448 0.3495 ( 1158 PWs) bands (ev): 279 280 -17.0363 -16.2749 -10.2146 -7.0062 -3.9289 -3.5568 -1.7140 0.0063 281 3.9567 282 283 k = 0.1170-0.4903-0.3681 ( 1155 PWs) bands (ev): 284 285 -17.5592 -15.4245 -10.2043 -7.9915 -4.4945 -2.8398 -1.3873 -0.0767 286 5.1715 287 288 k = 0.1570-0.4752-0.1289 ( 1142 PWs) bands (ev): 289 290 -18.2618 -14.6257 -9.4197 -6.7422 -5.0139 -3.6480 -2.4475 -1.2414 291 4.7963 292 293 k = 0.2330-0.2355 0.0528 ( 1150 PWs) bands (ev): 294 295 -18.6521 -13.8550 -8.7136 -7.3644 -5.4000 -3.0533 -2.3537 -1.9025 296 2.8505 297 298 k = 0.2730-0.2203 0.2920 ( 1146 PWs) bands (ev): 299 300 -17.6453 -15.8538 -9.1016 -5.4099 -4.5058 -3.8074 -3.1447 -1.9599 301 3.3584 302 303 k = 0.1529-0.2658-0.4257 ( 1156 PWs) bands (ev): 304 305 -17.9192 -15.2959 -8.8864 -7.2079 -4.8081 -3.3823 -2.7001 -1.2432 306 4.5269 307 308 k = 0.1929-0.2507-0.1865 ( 1152 PWs) bands (ev): 309 310 -18.7527 -13.1931 -9.4243 -7.7243 -5.5254 -3.1206 -2.4895 -1.6046 311 5.3312 312 313 the Fermi energy is -3.8927 ev 314 (compare with: 0.8583 eV, computed in scf) 315 316 Writing output data file ./pwscf.save/ 317 318 init_run : 0.04s CPU 0.04s WALL ( 1 calls) 319 electrons : 1.38s CPU 1.40s WALL ( 1 calls) 320 321 Called by init_run: 322 wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) 323 potinit : 0.01s CPU 0.02s WALL ( 1 calls) 324 hinit0 : 0.02s CPU 0.02s WALL ( 1 calls) 325 326 Called by electrons: 327 c_bands : 1.38s CPU 1.40s WALL ( 1 calls) 328 v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) 329 330 Called by c_bands: 331 init_us_2 : 0.00s CPU 0.00s WALL ( 32 calls) 332 cegterg : 1.29s CPU 1.30s WALL ( 51 calls) 333 334 Called by *egterg: 335 cdiaghg : 0.11s CPU 0.11s WALL ( 800 calls) 336 h_psi : 1.10s CPU 1.11s WALL ( 851 calls) 337 g_psi : 0.01s CPU 0.01s WALL ( 768 calls) 338 339 Called by h_psi: 340 h_psi:calbec : 0.02s CPU 0.02s WALL ( 851 calls) 341 vloc_psi : 1.05s CPU 1.06s WALL ( 851 calls) 342 add_vuspsi : 0.02s CPU 0.02s WALL ( 851 calls) 343 344 General routines 345 calbec : 0.02s CPU 0.02s WALL ( 851 calls) 346 fft : 0.00s CPU 0.00s WALL ( 3 calls) 347 fftw : 0.95s CPU 0.96s WALL ( 8064 calls) 348 davcio : 0.00s CPU 0.01s WALL ( 64 calls) 349 350 Parallel routines 351 352 PWSCF : 1.55s CPU 2.48s WALL 353 354 355 This run was terminated on: 10:45:38 22May2020 356 357=------------------------------------------------------------------------------= 358 JOB DONE. 359=------------------------------------------------------------------------------= 360