1 2 Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:11:40 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 noncolin-constrain_angle.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 file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized 19 20 G-vector sticks info 21 -------------------- 22 sticks: dense smooth PW G-vecs: dense smooth PW 23 Sum 307 155 55 3367 1205 249 24 25 26 27 bravais-lattice index = 3 28 lattice parameter (alat) = 5.2170 a.u. 29 unit-cell volume = 70.9958 (a.u.)^3 30 number of atoms/cell = 1 31 number of atomic types = 1 32 number of electrons = 8.00 33 number of Kohn-Sham states= 16 34 kinetic-energy cutoff = 25.0000 Ry 35 charge density cutoff = 200.0000 Ry 36 convergence threshold = 1.0E-06 37 mixing beta = 0.2000 38 number of iterations used = 8 plain mixing 39 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) 40 Noncollinear calculation without spin-orbit 41 42 43 celldm(1)= 5.217000 celldm(2)= 0.000000 celldm(3)= 0.000000 44 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 45 46 crystal axes: (cart. coord. in units of alat) 47 a(1) = ( 0.500000 0.500000 0.500000 ) 48 a(2) = ( -0.500000 0.500000 0.500000 ) 49 a(3) = ( -0.500000 -0.500000 0.500000 ) 50 51 reciprocal axes: (cart. coord. in units 2 pi/alat) 52 b(1) = ( 1.000000 0.000000 1.000000 ) 53 b(2) = ( -1.000000 1.000000 0.000000 ) 54 b(3) = ( 0.000000 -1.000000 1.000000 ) 55 56 57 PseudoPot. # 1 for Fe read from file: 58 /home/giannozz/trunk/espresso/test-suite/..//pseudo/Fe.pz-nd-rrkjus.UPF 59 MD5 check sum: 2e083728ad07023434bc1cc596eb954d 60 Pseudo is Ultrasoft + core correction, Zval = 8.0 61 Generated by new atomic code, or converted to UPF format 62 Using radial grid of 957 points, 6 beta functions with: 63 l(1) = 0 64 l(2) = 0 65 l(3) = 1 66 l(4) = 1 67 l(5) = 2 68 l(6) = 2 69 Q(r) pseudized with 0 coefficients 70 71 72 atomic species valence mass pseudopotential 73 Fe 8.00 55.84700 Fe( 1.00) 74 75 16 Sym. Ops., with inversion, found 76 77 78 79 Cartesian axes 80 81 site n. atom positions (alat units) 82 1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 83 84 number of k points= 22 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 85 cart. coord. in units 2pi/alat 86 k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0270270 87 k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0540541 88 k( 3) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0540541 89 k( 4) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0540541 90 k( 5) = ( 0.0625000 0.0625000 0.5625000), wk = 0.0540541 91 k( 6) = ( 0.0625000 0.0625000 0.6875000), wk = 0.0540541 92 k( 7) = ( 0.0625000 0.0625000 0.8125000), wk = 0.0540541 93 k( 8) = ( 0.0625000 0.0625000 0.9375000), wk = 0.0810811 94 k( 9) = ( 0.0625000 0.1875000 0.1875000), wk = 0.0270270 95 k( 10) = ( 0.0625000 0.1875000 0.3125000), wk = 0.0540541 96 k( 11) = ( 0.0625000 0.1875000 0.4375000), wk = 0.0540541 97 k( 12) = ( 0.1875000 0.0625000 0.0625000), wk = 0.0270270 98 k( 13) = ( 0.3125000 0.0625000 0.0625000), wk = 0.0270270 99 k( 14) = ( 0.4375000 0.0625000 0.0625000), wk = 0.0270270 100 k( 15) = ( 0.5625000 0.0625000 0.0625000), wk = 0.0270270 101 k( 16) = ( 0.6875000 0.0625000 0.0625000), wk = 0.0270270 102 k( 17) = ( 0.8125000 0.0625000 0.0625000), wk = 0.0270270 103 k( 18) = ( 0.1875000 0.1875000 0.0625000), wk = 0.0540541 104 k( 19) = ( 0.1875000 0.3125000 0.0625000), wk = 0.0540541 105 k( 20) = ( 0.3125000 0.0625000 0.1875000), wk = 0.0540541 106 k( 21) = ( 0.1875000 0.4375000 0.0625000), wk = 0.0540541 107 k( 22) = ( 0.4375000 0.0625000 0.1875000), wk = 0.0540541 108 109 Dense grid: 3367 G-vectors FFT dimensions: ( 24, 24, 24) 110 111 Smooth grid: 1205 G-vectors FFT dimensions: ( 15, 15, 15) 112 113 Estimated max dynamical RAM per process > 19.43 MB 114 Generating pointlists ... 115 new r_m : 0.3572 (alat units) 1.8637 (a.u.) for type 1 116 117 Check: negative/imaginary core charge= -0.000013 0.000000 118 119 Initial potential from superposition of free atoms 120 121 starting charge 7.99953, renormalised to 8.00000 122 constraint energy (Ryd) = 0.00000000 123 124 ============================================================================== 125 atom number 1 relative position : 0.0000 0.0000 0.0000 126 charge : 6.664635 127 magnetization : 3.332318 0.000000 0.000000 128 magnetization/charge: 0.500000 0.000000 0.000000 129 polar coord.: r, theta, phi [deg] : 3.332318 90.000000 0.000000 130 constrained theta [deg] : 90.000000 131 132 ============================================================================== 133 Starting wfc are 12 randomized atomic wfcs + 4 random wfc 134 135 total cpu time spent up to now is 0.6 secs 136 137 per-process dynamical memory: 8.3 Mb 138 139 Self-consistent Calculation 140 141 iteration # 1 ecut= 25.00 Ry beta= 0.20 142 Davidson diagonalization with overlap 143 ethr = 1.00E-02, avg # of iterations = 4.3 144 constraint energy (Ryd) = 0.00000000 145 146 total cpu time spent up to now is 1.2 secs 147 148 total energy = -55.69282469 Ry 149 Harris-Foulkes estimate = -55.74047916 Ry 150 estimated scf accuracy < 0.20220538 Ry 151 152 total magnetization = 2.96 0.00 -0.00 Bohr mag/cell 153 absolute magnetization = 2.96 Bohr mag/cell 154 lambda = 1.00 Ry 155 156 iteration # 2 ecut= 25.00 Ry beta= 0.20 157 Davidson diagonalization with overlap 158 ethr = 2.53E-03, avg # of iterations = 1.0 159 constraint energy (Ryd) = 0.00000000 160 161 total cpu time spent up to now is 1.6 secs 162 163 total energy = -55.68005815 Ry 164 Harris-Foulkes estimate = -55.70228344 Ry 165 estimated scf accuracy < 0.06290855 Ry 166 167 total magnetization = 3.05 0.00 -0.00 Bohr mag/cell 168 absolute magnetization = 3.05 Bohr mag/cell 169 lambda = 1.00 Ry 170 171 iteration # 3 ecut= 25.00 Ry beta= 0.20 172 Davidson diagonalization with overlap 173 ethr = 7.86E-04, avg # of iterations = 2.0 174 constraint energy (Ryd) = 0.00000000 175 176 total cpu time spent up to now is 2.0 secs 177 178 total energy = -55.69823091 Ry 179 Harris-Foulkes estimate = -55.69347498 Ry 180 estimated scf accuracy < 0.00283656 Ry 181 182 total magnetization = 3.15 -0.00 0.00 Bohr mag/cell 183 absolute magnetization = 3.15 Bohr mag/cell 184 lambda = 1.00 Ry 185 186 iteration # 4 ecut= 25.00 Ry beta= 0.20 187 Davidson diagonalization with overlap 188 ethr = 3.55E-05, avg # of iterations = 3.7 189 constraint energy (Ryd) = 0.00000000 190 191 total cpu time spent up to now is 2.5 secs 192 193 total energy = -55.69938139 Ry 194 Harris-Foulkes estimate = -55.69891335 Ry 195 estimated scf accuracy < 0.00071561 Ry 196 197 total magnetization = 3.12 -0.00 -0.00 Bohr mag/cell 198 absolute magnetization = 3.12 Bohr mag/cell 199 lambda = 1.00 Ry 200 201 iteration # 5 ecut= 25.00 Ry beta= 0.20 202 Davidson diagonalization with overlap 203 ethr = 8.95E-06, avg # of iterations = 2.3 204 constraint energy (Ryd) = 0.00000000 205 206 total cpu time spent up to now is 3.0 secs 207 208 total energy = -55.69965000 Ry 209 Harris-Foulkes estimate = -55.69965759 Ry 210 estimated scf accuracy < 0.00004735 Ry 211 212 total magnetization = 3.13 0.00 0.00 Bohr mag/cell 213 absolute magnetization = 3.13 Bohr mag/cell 214 lambda = 1.00 Ry 215 216 iteration # 6 ecut= 25.00 Ry beta= 0.20 217 Davidson diagonalization with overlap 218 ethr = 5.92E-07, avg # of iterations = 3.1 219 constraint energy (Ryd) = 0.00000000 220 221 total cpu time spent up to now is 3.5 secs 222 223 total energy = -55.69967480 Ry 224 Harris-Foulkes estimate = -55.69967447 Ry 225 estimated scf accuracy < 0.00001979 Ry 226 227 total magnetization = 3.14 0.00 -0.00 Bohr mag/cell 228 absolute magnetization = 3.14 Bohr mag/cell 229 lambda = 1.00 Ry 230 231 iteration # 7 ecut= 25.00 Ry beta= 0.20 232 Davidson diagonalization with overlap 233 ethr = 2.47E-07, avg # of iterations = 1.0 234 constraint energy (Ryd) = 0.00000000 235 236 total cpu time spent up to now is 3.8 secs 237 238 total energy = -55.69966537 Ry 239 Harris-Foulkes estimate = -55.69967666 Ry 240 estimated scf accuracy < 0.00001131 Ry 241 242 total magnetization = 3.15 -0.00 -0.00 Bohr mag/cell 243 absolute magnetization = 3.15 Bohr mag/cell 244 lambda = 1.00 Ry 245 246 iteration # 8 ecut= 25.00 Ry beta= 0.20 247 Davidson diagonalization with overlap 248 ethr = 1.41E-07, avg # of iterations = 2.0 249 constraint energy (Ryd) = 0.00000000 250 251 total cpu time spent up to now is 4.2 secs 252 253 total energy = -55.69968182 Ry 254 Harris-Foulkes estimate = -55.69968209 Ry 255 estimated scf accuracy < 0.00000151 Ry 256 257 total magnetization = 3.17 -0.00 0.00 Bohr mag/cell 258 absolute magnetization = 3.17 Bohr mag/cell 259 lambda = 1.00 Ry 260 261 iteration # 9 ecut= 25.00 Ry beta= 0.20 262 Davidson diagonalization with overlap 263 ethr = 1.89E-08, avg # of iterations = 2.5 264 constraint energy (Ryd) = 0.00000000 265 266 ============================================================================== 267 atom number 1 relative position : 0.0000 0.0000 0.0000 268 charge : 6.412949 269 magnetization : 3.064514 0.000000 0.000000 270 magnetization/charge: 0.477863 0.000000 0.000000 271 polar coord.: r, theta, phi [deg] : 3.064514 90.000000 0.000000 272 constrained theta [deg] : 90.000000 273 274 ============================================================================== 275 276 total cpu time spent up to now is 4.6 secs 277 278 End of self-consistent calculation 279 280 k = 0.0625 0.0625 0.0625 ( 141 PWs) bands (ev): 281 282 5.6980 6.4704 11.6738 11.6739 11.9006 13.4640 13.4641 14.6616 283 14.6616 14.9231 16.5261 16.5262 38.7461 38.7462 39.4530 39.4531 284 285 k = 0.0625 0.0625 0.1875 ( 148 PWs) bands (ev): 286 287 6.3628 7.1442 11.5774 11.6554 12.1991 13.1688 13.6030 14.5276 288 14.5998 15.2496 16.1608 16.6985 36.2587 37.2017 37.8446 38.7802 289 290 k = 0.0625 0.0625 0.3125 ( 152 PWs) bands (ev): 291 292 7.5617 8.3872 11.6130 11.6453 12.6174 12.6601 13.8619 14.4941 293 14.5168 15.5594 15.7109 16.9717 33.8658 35.0487 35.4789 36.6418 294 295 k = 0.0625 0.0625 0.4375 ( 156 PWs) bands (ev): 296 297 8.9392 9.9414 11.4539 11.8328 12.3066 13.1125 14.0812 14.4049 298 14.7031 15.2255 16.2704 17.3549 31.7397 32.7143 33.1531 34.0007 299 300 k = 0.0625 0.0625 0.5625 ( 148 PWs) bands (ev): 301 302 9.8478 10.8034 11.2890 12.1900 12.5718 13.2431 13.6087 15.0854 303 15.5244 15.8139 16.8385 18.2376 29.6272 30.1006 31.1476 31.4620 304 305 k = 0.0625 0.0625 0.6875 ( 146 PWs) bands (ev): 306 307 9.9276 10.1034 11.8324 12.4081 12.7191 13.1703 14.0624 15.6731 308 16.1985 17.3584 18.3349 20.1521 27.4626 27.7460 28.9128 29.0784 309 310 k = 0.0625 0.0625 0.8125 ( 144 PWs) bands (ev): 311 312 9.5629 9.5705 11.6847 11.7764 13.4267 13.8827 14.3718 16.5047 313 17.0620 17.7229 21.5113 22.9158 25.5703 25.8418 26.8438 27.0450 314 315 k = 0.0625 0.0625 0.9375 ( 143 PWs) bands (ev): 316 317 9.2725 9.2726 11.4403 11.4404 14.0707 14.4112 14.4113 17.3196 318 17.7636 17.7637 24.4156 24.4156 24.8001 25.4994 25.4994 25.8530 319 320 k = 0.0625 0.1875 0.1875 ( 151 PWs) bands (ev): 321 322 6.9747 7.7794 11.3147 11.5638 12.6741 13.2499 13.5261 14.2157 323 14.4027 15.7678 16.2882 16.6085 33.9643 35.1490 36.7275 37.6005 324 325 k = 0.0625 0.1875 0.3125 ( 152 PWs) bands (ev): 326 327 8.0238 8.9271 11.1711 11.5466 13.0241 13.2334 13.7462 14.0169 328 14.1892 16.0432 16.3811 16.8470 31.1765 32.5555 34.9136 35.9052 329 330 k = 0.0625 0.1875 0.4375 ( 153 PWs) bands (ev): 331 332 9.1033 10.3054 11.1842 11.5399 12.8485 13.6944 13.7918 14.1412 333 14.4615 15.8343 16.9197 17.3616 28.6257 30.1608 32.6048 33.8021 334 335 k = 0.1875 0.0625 0.0625 ( 148 PWs) bands (ev): 336 337 6.3628 7.1442 11.5774 11.6554 12.1992 13.1688 13.6029 14.5276 338 14.5997 15.2496 16.1608 16.6985 36.2587 37.2017 37.8446 38.7803 339 340 k = 0.3125 0.0625 0.0625 ( 152 PWs) bands (ev): 341 342 7.5617 8.3872 11.6130 11.6453 12.6174 12.6602 13.8618 14.4941 343 14.5168 15.5594 15.7110 16.9716 33.8658 35.0487 35.4789 36.6418 344 345 k = 0.4375 0.0625 0.0625 ( 156 PWs) bands (ev): 346 347 8.9392 9.9414 11.4539 11.8328 12.3066 13.1126 14.0813 14.4048 348 14.7031 15.2255 16.2705 17.3548 31.7397 32.7142 33.1531 34.0006 349 350 k = 0.5625 0.0625 0.0625 ( 148 PWs) bands (ev): 351 352 9.8478 10.8035 11.2890 12.1900 12.5718 13.2431 13.6087 15.0854 353 15.5244 15.8138 16.8386 18.2375 29.6272 30.1006 31.1477 31.4620 354 355 k = 0.6875 0.0625 0.0625 ( 146 PWs) bands (ev): 356 357 9.9275 10.1034 11.8324 12.4082 12.7191 13.1702 14.0624 15.6731 358 16.1985 17.3584 18.3348 20.1521 27.4626 27.7460 28.9128 29.0784 359 360 k = 0.8125 0.0625 0.0625 ( 144 PWs) bands (ev): 361 362 9.5630 9.5705 11.6847 11.7764 13.4267 13.8826 14.3719 16.5047 363 17.0619 17.7229 21.5113 22.9158 25.5703 25.8418 26.8438 27.0450 364 365 k = 0.1875 0.1875 0.0625 ( 151 PWs) bands (ev): 366 367 6.9747 7.7794 11.3147 11.5638 12.6741 13.2499 13.5260 14.2157 368 14.4026 15.7679 16.2883 16.6085 33.9643 35.1490 36.7274 37.6005 369 370 k = 0.1875 0.3125 0.0625 ( 152 PWs) bands (ev): 371 372 8.0238 8.9271 11.1711 11.5465 13.0241 13.2334 13.7462 14.0169 373 14.1891 16.0432 16.3811 16.8470 31.1765 32.5555 34.9137 35.9052 374 375 k = 0.3125 0.0625 0.1875 ( 152 PWs) bands (ev): 376 377 8.0238 8.9271 11.1711 11.5465 13.0242 13.2334 13.7461 14.0169 378 14.1892 16.0433 16.3811 16.8469 31.1765 32.5555 34.9136 35.9052 379 380 k = 0.1875 0.4375 0.0625 ( 153 PWs) bands (ev): 381 382 9.1033 10.3054 11.1842 11.5398 12.8485 13.6945 13.7918 14.1412 383 14.4615 15.8343 16.9197 17.3616 28.6257 30.1608 32.6048 33.8021 384 385 k = 0.4375 0.0625 0.1875 ( 153 PWs) bands (ev): 386 387 9.1033 10.3054 11.1842 11.5399 12.8485 13.6945 13.7918 14.1412 388 14.4614 15.8343 16.9197 17.3616 28.6257 30.1608 32.6048 33.8021 389 390 the Fermi energy is 14.6594 ev 391 392! total energy = -55.69968407 Ry 393 Harris-Foulkes estimate = -55.69968286 Ry 394 estimated scf accuracy < 0.00000054 Ry 395 396 The total energy is the sum of the following terms: 397 398 one-electron contribution = 8.92839923 Ry 399 hartree contribution = 6.13558485 Ry 400 xc contribution = -26.12293982 Ry 401 ewald contribution = -44.64461207 Ry 402 smearing contrib. (-TS) = 0.00388373 Ry 403 404 total magnetization = 3.18 0.00 0.00 Bohr mag/cell 405 absolute magnetization = 3.18 Bohr mag/cell 406 lambda = 1.00 Ry 407 408 convergence has been achieved in 9 iterations 409 410 Writing output data file pwscf.save 411 412 init_run : 0.55s CPU 0.55s WALL ( 1 calls) 413 electrons : 3.96s CPU 4.02s WALL ( 1 calls) 414 415 Called by init_run: 416 wfcinit : 0.10s CPU 0.10s WALL ( 1 calls) 417 potinit : 0.02s CPU 0.02s WALL ( 1 calls) 418 419 Called by electrons: 420 c_bands : 2.82s CPU 2.88s WALL ( 9 calls) 421 sum_band : 0.83s CPU 0.83s WALL ( 9 calls) 422 v_of_rho : 0.11s CPU 0.11s WALL ( 10 calls) 423 newd : 0.18s CPU 0.18s WALL ( 10 calls) 424 mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) 425 426 Called by c_bands: 427 init_us_2 : 0.04s CPU 0.04s WALL ( 418 calls) 428 cegterg : 2.75s CPU 2.79s WALL ( 198 calls) 429 430 Called by sum_band: 431 sum_band:bec : 0.02s CPU 0.01s WALL ( 198 calls) 432 addusdens : 0.32s CPU 0.33s WALL ( 9 calls) 433 434 Called by *egterg: 435 h_psi : 1.76s CPU 1.81s WALL ( 705 calls) 436 s_psi : 0.10s CPU 0.09s WALL ( 705 calls) 437 g_psi : 0.01s CPU 0.01s WALL ( 485 calls) 438 cdiaghg : 0.48s CPU 0.45s WALL ( 683 calls) 439 440 Called by h_psi: 441 h_psi:pot : 1.74s CPU 1.81s WALL ( 705 calls) 442 h_psi:calbec : 0.12s CPU 0.10s WALL ( 705 calls) 443 vloc_psi : 1.56s CPU 1.60s WALL ( 705 calls) 444 add_vuspsi : 0.05s CPU 0.10s WALL ( 705 calls) 445 446 General routines 447 calbec : 0.16s CPU 0.14s WALL ( 903 calls) 448 fft : 0.08s CPU 0.10s WALL ( 308 calls) 449 ffts : 0.01s CPU 0.00s WALL ( 76 calls) 450 fftw : 1.33s CPU 1.41s WALL ( 38112 calls) 451 interpolate : 0.02s CPU 0.03s WALL ( 76 calls) 452 453 454 PWSCF : 4.68s CPU 4.75s WALL 455 456 457 This run was terminated on: 10:11:45 12Jul2017 458 459=------------------------------------------------------------------------------= 460 JOB DONE. 461=------------------------------------------------------------------------------= 462