1 2 Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 8:37 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 Parallel version (MPI), running on 4 processors 12 R & G space division: proc/nbgrp/npool/nimage = 4 13 Waiting for input... 14 Reading input from standard input 15 Message from routine read_cards : 16 DEPRECATED: no units specified in ATOMIC_POSITIONS card 17 Message from routine read_cards : 18 ATOMIC_POSITIONS: units set to alat 19 20 Current dimensions of program PWSCF are: 21 Max number of different atomic species (ntypx) = 10 22 Max number of k-points (npk) = 40000 23 Max angular momentum in pseudopotentials (lmaxx) = 3 24 file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized 25 26 Subspace diagonalization in iterative solution of the eigenvalue problem: 27 a serial algorithm will be used 28 29 30 Parallelization info 31 -------------------- 32 sticks: dense smooth PW G-vecs: dense smooth PW 33 Min 76 38 13 841 301 62 34 Max 77 39 14 842 302 63 35 Sum 307 155 55 3367 1205 249 36 37 38 39 bravais-lattice index = 3 40 lattice parameter (alat) = 5.2170 a.u. 41 unit-cell volume = 70.9958 (a.u.)^3 42 number of atoms/cell = 1 43 number of atomic types = 1 44 number of electrons = 8.00 45 number of Kohn-Sham states= 16 46 kinetic-energy cutoff = 25.0000 Ry 47 charge density cutoff = 200.0000 Ry 48 convergence threshold = 1.0E-08 49 mixing beta = 0.2000 50 number of iterations used = 8 plain mixing 51 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) 52 Noncollinear calculation without spin-orbit 53 54 55 celldm(1)= 5.217000 celldm(2)= 0.000000 celldm(3)= 0.000000 56 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 57 58 crystal axes: (cart. coord. in units of alat) 59 a(1) = ( 0.500000 0.500000 0.500000 ) 60 a(2) = ( -0.500000 0.500000 0.500000 ) 61 a(3) = ( -0.500000 -0.500000 0.500000 ) 62 63 reciprocal axes: (cart. coord. in units 2 pi/alat) 64 b(1) = ( 1.000000 0.000000 1.000000 ) 65 b(2) = ( -1.000000 1.000000 0.000000 ) 66 b(3) = ( 0.000000 -1.000000 1.000000 ) 67 68 69 PseudoPot. # 1 for Fe read from file: 70 /home/pietro/espresso-svn/pseudo/Fe.pz-nd-rrkjus.UPF 71 MD5 check sum: 2e083728ad07023434bc1cc596eb954d 72 Pseudo is Ultrasoft + core correction, Zval = 8.0 73 Generated by new atomic code, or converted to UPF format 74 Using radial grid of 957 points, 6 beta functions with: 75 l(1) = 0 76 l(2) = 0 77 l(3) = 1 78 l(4) = 1 79 l(5) = 2 80 l(6) = 2 81 Q(r) pseudized with 0 coefficients 82 83 84 atomic species valence mass pseudopotential 85 Fe 8.00 55.84700 Fe( 1.00) 86 87 16 Sym. Ops., with inversion, found 88 89 90 91 Cartesian axes 92 93 site n. atom positions (alat units) 94 1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 95 96 number of k points= 22 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 97 cart. coord. in units 2pi/alat 98 k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0270270 99 k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0540541 100 k( 3) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0540541 101 k( 4) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0540541 102 k( 5) = ( 0.0625000 0.0625000 0.5625000), wk = 0.0540541 103 k( 6) = ( 0.0625000 0.0625000 0.6875000), wk = 0.0540541 104 k( 7) = ( 0.0625000 0.0625000 0.8125000), wk = 0.0540541 105 k( 8) = ( 0.0625000 0.0625000 0.9375000), wk = 0.0810811 106 k( 9) = ( 0.0625000 0.1875000 0.1875000), wk = 0.0270270 107 k( 10) = ( 0.0625000 0.1875000 0.3125000), wk = 0.0540541 108 k( 11) = ( 0.0625000 0.1875000 0.4375000), wk = 0.0540541 109 k( 12) = ( 0.1875000 0.0625000 0.0625000), wk = 0.0270270 110 k( 13) = ( 0.3125000 0.0625000 0.0625000), wk = 0.0270270 111 k( 14) = ( 0.4375000 0.0625000 0.0625000), wk = 0.0270270 112 k( 15) = ( 0.5625000 0.0625000 0.0625000), wk = 0.0270270 113 k( 16) = ( 0.6875000 0.0625000 0.0625000), wk = 0.0270270 114 k( 17) = ( 0.8125000 0.0625000 0.0625000), wk = 0.0270270 115 k( 18) = ( 0.1875000 0.1875000 0.0625000), wk = 0.0540541 116 k( 19) = ( 0.1875000 0.3125000 0.0625000), wk = 0.0540541 117 k( 20) = ( 0.3125000 0.0625000 0.1875000), wk = 0.0540541 118 k( 21) = ( 0.1875000 0.4375000 0.0625000), wk = 0.0540541 119 k( 22) = ( 0.4375000 0.0625000 0.1875000), wk = 0.0540541 120 121 Dense grid: 3367 G-vectors FFT dimensions: ( 24, 24, 24) 122 123 Smooth grid: 1205 G-vectors FFT dimensions: ( 15, 15, 15) 124 125 Estimated max dynamical RAM per process > 2.44Mb 126 127 Estimated total allocated dynamical RAM > 9.76Mb 128 Generating pointlists ... 129 new r_m : 0.3572 (alat units) 1.8637 (a.u.) for type 1 130 131 Check: negative/imaginary core charge= -0.000013 0.000000 132 133 Initial potential from superposition of free atoms 134 135 starting charge 7.99953, renormalised to 8.00000 136 137 ============================================================================== 138 atom number 1 relative position : 0.0000 0.0000 0.0000 139 charge : 6.664635 140 magnetization : 3.332318 0.000000 0.000000 141 magnetization/charge: 0.500000 0.000000 0.000000 142 polar coord.: r, theta, phi [deg] : 3.332318 90.000000 0.000000 143 144 ============================================================================== 145 Starting wfc are 12 randomized atomic wfcs + 4 random wfc 146 147 total cpu time spent up to now is 0.3 secs 148 149 per-process dynamical memory: 9.1 Mb 150 151 Self-consistent Calculation 152 153 iteration # 1 ecut= 25.00 Ry beta=0.20 154 Davidson diagonalization with overlap 155 ethr = 1.00E-02, avg # of iterations = 4.3 156 157 ============================================================================== 158 atom number 1 relative position : 0.0000 0.0000 0.0000 159 charge : 6.573109 160 magnetization : 3.219500 -0.000000 0.000000 161 magnetization/charge: 0.489799 -0.000000 0.000000 162 polar coord.: r, theta, phi [deg] : 3.219500 90.000000 -0.000000 163 164 ============================================================================== 165 166 total cpu time spent up to now is 0.6 secs 167 168 total energy = -55.69281143 Ry 169 Harris-Foulkes estimate = -55.74053063 Ry 170 estimated scf accuracy < 0.20240992 Ry 171 172 total magnetization = 2.96 -0.00 0.00 Bohr mag/cell 173 absolute magnetization = 2.96 Bohr mag/cell 174 175 iteration # 2 ecut= 25.00 Ry beta=0.20 176 Davidson diagonalization with overlap 177 ethr = 2.53E-03, avg # of iterations = 1.0 178 179 ============================================================================== 180 atom number 1 relative position : 0.0000 0.0000 0.0000 181 charge : 6.450760 182 magnetization : 3.068289 -0.000000 0.000000 183 magnetization/charge: 0.475648 -0.000000 0.000000 184 polar coord.: r, theta, phi [deg] : 3.068289 90.000000 -0.000000 185 186 ============================================================================== 187 188 total cpu time spent up to now is 0.7 secs 189 190 total energy = -55.68005074 Ry 191 Harris-Foulkes estimate = -55.70226914 Ry 192 estimated scf accuracy < 0.06290691 Ry 193 194 total magnetization = 3.05 -0.00 0.00 Bohr mag/cell 195 absolute magnetization = 3.05 Bohr mag/cell 196 197 iteration # 3 ecut= 25.00 Ry beta=0.20 198 Davidson diagonalization with overlap 199 ethr = 7.86E-04, avg # of iterations = 2.0 200 201 ============================================================================== 202 atom number 1 relative position : 0.0000 0.0000 0.0000 203 charge : 6.431395 204 magnetization : 3.032289 0.000000 -0.000000 205 magnetization/charge: 0.471482 0.000000 -0.000000 206 polar coord.: r, theta, phi [deg] : 3.032289 90.000000 0.000000 207 208 ============================================================================== 209 210 total cpu time spent up to now is 0.9 secs 211 212 total energy = -55.69825021 Ry 213 Harris-Foulkes estimate = -55.69347303 Ry 214 estimated scf accuracy < 0.00283591 Ry 215 216 total magnetization = 3.15 0.00 -0.00 Bohr mag/cell 217 absolute magnetization = 3.15 Bohr mag/cell 218 219 iteration # 4 ecut= 25.00 Ry beta=0.20 220 Davidson diagonalization with overlap 221 ethr = 3.54E-05, avg # of iterations = 3.9 222 223 ============================================================================== 224 atom number 1 relative position : 0.0000 0.0000 0.0000 225 charge : 6.404682 226 magnetization : 2.995706 0.000000 -0.000000 227 magnetization/charge: 0.467737 0.000000 -0.000000 228 polar coord.: r, theta, phi [deg] : 2.995706 90.000000 0.000000 229 230 ============================================================================== 231 232 total cpu time spent up to now is 1.2 secs 233 234 total energy = -55.69938405 Ry 235 Harris-Foulkes estimate = -55.69892977 Ry 236 estimated scf accuracy < 0.00070691 Ry 237 238 total magnetization = 3.12 -0.00 0.00 Bohr mag/cell 239 absolute magnetization = 3.12 Bohr mag/cell 240 241 iteration # 5 ecut= 25.00 Ry beta=0.20 242 Davidson diagonalization with overlap 243 ethr = 8.84E-06, avg # of iterations = 2.4 244 245 ============================================================================== 246 atom number 1 relative position : 0.0000 0.0000 0.0000 247 charge : 6.413861 248 magnetization : 3.018460 0.000000 -0.000000 249 magnetization/charge: 0.470615 0.000000 -0.000000 250 polar coord.: r, theta, phi [deg] : 3.018460 90.000000 0.000000 251 252 ============================================================================== 253 254 total cpu time spent up to now is 1.4 secs 255 256 total energy = -55.69965009 Ry 257 Harris-Foulkes estimate = -55.69965743 Ry 258 estimated scf accuracy < 0.00004710 Ry 259 260 total magnetization = 3.13 0.00 -0.00 Bohr mag/cell 261 absolute magnetization = 3.13 Bohr mag/cell 262 263 iteration # 6 ecut= 25.00 Ry beta=0.20 264 Davidson diagonalization with overlap 265 ethr = 5.89E-07, avg # of iterations = 3.1 266 267 ============================================================================== 268 atom number 1 relative position : 0.0000 0.0000 0.0000 269 charge : 6.415272 270 magnetization : 3.027569 0.000000 -0.000000 271 magnetization/charge: 0.471932 0.000000 -0.000000 272 polar coord.: r, theta, phi [deg] : 3.027569 90.000000 0.000000 273 274 ============================================================================== 275 276 total cpu time spent up to now is 1.6 secs 277 278 total energy = -55.69967476 Ry 279 Harris-Foulkes estimate = -55.69967390 Ry 280 estimated scf accuracy < 0.00001852 Ry 281 282 total magnetization = 3.14 0.00 -0.00 Bohr mag/cell 283 absolute magnetization = 3.14 Bohr mag/cell 284 285 iteration # 7 ecut= 25.00 Ry beta=0.20 286 Davidson diagonalization with overlap 287 ethr = 2.32E-07, avg # of iterations = 1.0 288 289 ============================================================================== 290 atom number 1 relative position : 0.0000 0.0000 0.0000 291 charge : 6.412010 292 magnetization : 3.055897 -0.000000 0.000000 293 magnetization/charge: 0.476590 -0.000000 0.000000 294 polar coord.: r, theta, phi [deg] : 3.055897 90.000000 -0.000000 295 296 ============================================================================== 297 298 total cpu time spent up to now is 1.8 secs 299 300 total energy = -55.69966598 Ry 301 Harris-Foulkes estimate = -55.69967667 Ry 302 estimated scf accuracy < 0.00001102 Ry 303 304 total magnetization = 3.15 -0.00 0.00 Bohr mag/cell 305 absolute magnetization = 3.15 Bohr mag/cell 306 307 iteration # 8 ecut= 25.00 Ry beta=0.20 308 Davidson diagonalization with overlap 309 ethr = 1.38E-07, avg # of iterations = 2.0 310 311 ============================================================================== 312 atom number 1 relative position : 0.0000 0.0000 0.0000 313 charge : 6.412015 314 magnetization : 3.064206 -0.000000 0.000000 315 magnetization/charge: 0.477885 -0.000000 0.000000 316 polar coord.: r, theta, phi [deg] : 3.064206 90.000000 -0.000000 317 318 ============================================================================== 319 320 total cpu time spent up to now is 2.0 secs 321 322 total energy = -55.69968180 Ry 323 Harris-Foulkes estimate = -55.69968195 Ry 324 estimated scf accuracy < 0.00000121 Ry 325 326 total magnetization = 3.17 -0.00 0.00 Bohr mag/cell 327 absolute magnetization = 3.17 Bohr mag/cell 328 329 iteration # 9 ecut= 25.00 Ry beta=0.20 330 Davidson diagonalization with overlap 331 ethr = 1.51E-08, avg # of iterations = 2.7 332 333 ============================================================================== 334 atom number 1 relative position : 0.0000 0.0000 0.0000 335 charge : 6.412390 336 magnetization : 3.062451 -0.000000 0.000000 337 magnetization/charge: 0.477583 -0.000000 0.000000 338 polar coord.: r, theta, phi [deg] : 3.062451 90.000000 -0.000000 339 340 ============================================================================== 341 342 total cpu time spent up to now is 2.2 secs 343 344 total energy = -55.69968323 Ry 345 Harris-Foulkes estimate = -55.69968286 Ry 346 estimated scf accuracy < 0.00000054 Ry 347 348 total magnetization = 3.18 -0.00 0.00 Bohr mag/cell 349 absolute magnetization = 3.18 Bohr mag/cell 350 351 iteration # 10 ecut= 25.00 Ry beta=0.20 352 Davidson diagonalization with overlap 353 ethr = 6.71E-09, avg # of iterations = 1.8 354 355 ============================================================================== 356 atom number 1 relative position : 0.0000 0.0000 0.0000 357 charge : 6.412611 358 magnetization : 3.063548 -0.000000 0.000000 359 magnetization/charge: 0.477738 -0.000000 0.000000 360 polar coord.: r, theta, phi [deg] : 3.063548 90.000000 -0.000000 361 362 ============================================================================== 363 364 total cpu time spent up to now is 2.4 secs 365 366 total energy = -55.69968366 Ry 367 Harris-Foulkes estimate = -55.69968336 Ry 368 estimated scf accuracy < 0.00000004 Ry 369 370 total magnetization = 3.18 0.00 0.00 Bohr mag/cell 371 absolute magnetization = 3.18 Bohr mag/cell 372 373 iteration # 11 ecut= 25.00 Ry beta=0.20 374 Davidson diagonalization with overlap 375 ethr = 5.28E-10, avg # of iterations = 3.5 376 377 ============================================================================== 378 atom number 1 relative position : 0.0000 0.0000 0.0000 379 charge : 6.412628 380 magnetization : 3.063477 -0.000000 0.000000 381 magnetization/charge: 0.477726 -0.000000 0.000000 382 polar coord.: r, theta, phi [deg] : 3.063477 90.000000 -0.000000 383 384 ============================================================================== 385 386 total cpu time spent up to now is 2.6 secs 387 388 End of self-consistent calculation 389 390 k = 0.0625 0.0625 0.0625 ( 141 PWs) bands (ev): 391 392 5.6976 6.4710 11.6772 11.6773 11.9040 13.4680 13.4680 14.6643 393 14.6643 14.9258 16.5282 16.5283 38.7457 38.7457 39.4535 39.4535 394 395 k = 0.0625 0.0625 0.1875 ( 148 PWs) bands (ev): 396 397 6.3625 7.1448 11.5807 11.6588 12.2026 13.1725 13.6070 14.5302 398 14.6024 15.2524 16.1628 16.7007 36.2586 37.2024 37.8445 38.7810 399 400 k = 0.0625 0.0625 0.3125 ( 152 PWs) bands (ev): 401 402 7.5615 8.3878 11.6162 11.6486 12.6210 12.6637 13.8659 14.4965 403 14.5194 15.5615 15.7137 16.9738 33.8661 35.0496 35.4791 36.6427 404 405 k = 0.0625 0.0625 0.4375 ( 156 PWs) bands (ev): 406 407 8.9394 9.9421 11.4569 11.8360 12.3100 13.1162 14.0831 14.4084 408 14.7056 15.2279 16.2733 17.3570 31.7404 32.7147 33.1543 34.0017 409 410 k = 0.0625 0.0625 0.5625 ( 148 PWs) bands (ev): 411 412 9.8489 10.8063 11.2898 12.1933 12.5752 13.2447 13.6125 15.0880 413 15.5270 15.8162 16.8415 18.2394 29.6280 30.1011 31.1490 31.4632 414 415 k = 0.0625 0.0625 0.6875 ( 146 PWs) bands (ev): 416 417 9.9296 10.1060 11.8335 12.4096 12.7225 13.1738 14.0663 15.6757 418 16.2012 17.3614 18.3362 20.1535 27.4632 27.7465 28.9141 29.0795 419 420 k = 0.0625 0.0625 0.8125 ( 144 PWs) bands (ev): 421 422 9.5654 9.5728 11.6860 11.7778 13.4303 13.8865 14.3759 16.5074 423 17.0648 17.7260 21.5119 22.9169 25.5706 25.8420 26.8448 27.0460 424 425 k = 0.0625 0.0625 0.9375 ( 143 PWs) bands (ev): 426 427 9.2749 9.2749 11.4417 11.4417 14.0746 14.4153 14.4153 17.3225 428 17.7667 17.7668 24.4156 24.4157 24.8001 25.5002 25.5002 25.8538 429 430 k = 0.0625 0.1875 0.1875 ( 151 PWs) bands (ev): 431 432 6.9744 7.7800 11.3179 11.5670 12.6777 13.2537 13.5300 14.2183 433 14.4051 15.7706 16.2904 16.6107 33.9646 35.1500 36.7272 37.6012 434 435 k = 0.0625 0.1875 0.3125 ( 152 PWs) bands (ev): 436 437 8.0237 8.9277 11.1743 11.5494 13.0279 13.2371 13.7501 14.0194 438 14.1914 16.0455 16.3840 16.8492 31.1771 32.5567 34.9136 35.9059 439 440 k = 0.0625 0.1875 0.4375 ( 153 PWs) bands (ev): 441 442 9.1040 10.3061 11.1873 11.5425 12.8521 13.6983 13.7937 14.1436 443 14.4648 15.8367 16.9225 17.3639 28.6265 30.1621 32.6051 33.8030 444 445 k = 0.1875 0.0625 0.0625 ( 148 PWs) bands (ev): 446 447 6.3625 7.1448 11.5807 11.6588 12.2027 13.1726 13.6069 14.5302 448 14.6024 15.2524 16.1629 16.7006 36.2586 37.2024 37.8445 38.7810 449 450 k = 0.3125 0.0625 0.0625 ( 152 PWs) bands (ev): 451 452 7.5615 8.3878 11.6162 11.6486 12.6210 12.6637 13.8658 14.4965 453 14.5194 15.5615 15.7138 16.9738 33.8661 35.0497 35.4791 36.6427 454 455 k = 0.4375 0.0625 0.0625 ( 156 PWs) bands (ev): 456 457 8.9394 9.9421 11.4570 11.8360 12.3100 13.1163 14.0832 14.4084 458 14.7056 15.2279 16.2733 17.3569 31.7404 32.7146 33.1543 34.0017 459 460 k = 0.5625 0.0625 0.0625 ( 148 PWs) bands (ev): 461 462 9.8489 10.8063 11.2898 12.1933 12.5752 13.2447 13.6125 15.0880 463 15.5270 15.8162 16.8415 18.2394 29.6280 30.1011 31.1490 31.4632 464 465 k = 0.6875 0.0625 0.0625 ( 146 PWs) bands (ev): 466 467 9.9295 10.1060 11.8335 12.4096 12.7225 13.1738 14.0664 15.6757 468 16.2012 17.3614 18.3361 20.1535 27.4632 27.7465 28.9141 29.0795 469 470 k = 0.8125 0.0625 0.0625 ( 144 PWs) bands (ev): 471 472 9.5654 9.5728 11.6860 11.7778 13.4303 13.8864 14.3759 16.5074 473 17.0648 17.7260 21.5119 22.9169 25.5706 25.8420 26.8448 27.0460 474 475 k = 0.1875 0.1875 0.0625 ( 151 PWs) bands (ev): 476 477 6.9744 7.7800 11.3179 11.5669 12.6777 13.2537 13.5300 14.2183 478 14.4051 15.7707 16.2905 16.6106 33.9646 35.1500 36.7272 37.6012 479 480 k = 0.1875 0.3125 0.0625 ( 152 PWs) bands (ev): 481 482 8.0237 8.9277 11.1743 11.5494 13.0279 13.2371 13.7501 14.0194 483 14.1914 16.0455 16.3840 16.8492 31.1771 32.5567 34.9136 35.9059 484 485 k = 0.3125 0.0625 0.1875 ( 152 PWs) bands (ev): 486 487 8.0237 8.9277 11.1743 11.5494 13.0279 13.2371 13.7501 14.0194 488 14.1914 16.0455 16.3840 16.8491 31.1771 32.5567 34.9136 35.9059 489 490 k = 0.1875 0.4375 0.0625 ( 153 PWs) bands (ev): 491 492 9.1040 10.3062 11.1873 11.5425 12.8521 13.6983 13.7937 14.1436 493 14.4648 15.8367 16.9225 17.3638 28.6265 30.1621 32.6051 33.8030 494 495 k = 0.4375 0.0625 0.1875 ( 153 PWs) bands (ev): 496 497 9.1040 10.3062 11.1873 11.5425 12.8521 13.6983 13.7937 14.1436 498 14.4648 15.8367 16.9225 17.3638 28.6265 30.1621 32.6051 33.8030 499 500 the Fermi energy is 14.6623 ev 501 502! total energy = -55.69968434 Ry 503 Harris-Foulkes estimate = -55.69968369 Ry 504 estimated scf accuracy < 1.5E-09 Ry 505 506 The total energy is the sum of the following terms: 507 508 one-electron contribution = 8.92935444 Ry 509 hartree contribution = 6.13364617 Ry 510 xc contribution = -26.12196130 Ry 511 ewald contribution = -44.64461207 Ry 512 smearing contrib. (-TS) = 0.00388842 Ry 513 514 total magnetization = 3.18 0.00 -0.00 Bohr mag/cell 515 absolute magnetization = 3.18 Bohr mag/cell 516 517 convergence has been achieved in 11 iterations 518 519 Writing output data file fe.save 520 521 init_run : 0.17s CPU 0.21s WALL ( 1 calls) 522 electrons : 2.13s CPU 2.34s WALL ( 1 calls) 523 524 Called by init_run: 525 wfcinit : 0.04s CPU 0.05s WALL ( 1 calls) 526 potinit : 0.00s CPU 0.01s WALL ( 1 calls) 527 528 Called by electrons: 529 c_bands : 1.69s CPU 1.85s WALL ( 11 calls) 530 sum_band : 0.33s CPU 0.37s WALL ( 11 calls) 531 v_of_rho : 0.03s CPU 0.03s WALL ( 12 calls) 532 newd : 0.07s CPU 0.06s WALL ( 12 calls) 533 mix_rho : 0.01s CPU 0.01s WALL ( 11 calls) 534 535 Called by c_bands: 536 init_us_2 : 0.01s CPU 0.01s WALL ( 506 calls) 537 cegterg : 1.66s CPU 1.80s WALL ( 242 calls) 538 539 Called by sum_band: 540 sum_band:bec : 0.02s CPU 0.02s WALL ( 242 calls) 541 addusdens : 0.14s CPU 0.15s WALL ( 11 calls) 542 543 Called by *egterg: 544 h_psi : 0.79s CPU 0.82s WALL ( 872 calls) 545 s_psi : 0.10s CPU 0.06s WALL ( 872 calls) 546 g_psi : 0.01s CPU 0.00s WALL ( 608 calls) 547 cdiaghg : 0.54s CPU 0.60s WALL ( 850 calls) 548 549 Called by h_psi: 550 h_psi:pot : 0.79s CPU 0.82s WALL ( 872 calls) 551 h_psi:calbec : 0.09s CPU 0.07s WALL ( 872 calls) 552 vloc_psi : 0.64s CPU 0.68s WALL ( 872 calls) 553 add_vuspsi : 0.06s CPU 0.07s WALL ( 872 calls) 554 555 General routines 556 calbec : 0.12s CPU 0.09s WALL ( 1114 calls) 557 fft : 0.05s CPU 0.05s WALL ( 374 calls) 558 ffts : 0.00s CPU 0.00s WALL ( 92 calls) 559 fftw : 0.53s CPU 0.58s WALL ( 46364 calls) 560 interpolate : 0.01s CPU 0.01s WALL ( 92 calls) 561 davcio : 0.00s CPU 0.00s WALL ( 22 calls) 562 563 Parallel routines 564 fft_scatter : 0.23s CPU 0.26s WALL ( 46830 calls) 565 566 PWSCF : 2.48s CPU 2.73s WALL 567 568 569 This run was terminated on: 15: 8:40 6Dec2016 570 571=------------------------------------------------------------------------------= 572 JOB DONE. 573=------------------------------------------------------------------------------= 574