1 2 Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13:44: 9 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 16 Current dimensions of program PWSCF are: 17 Max number of different atomic species (ntypx) = 10 18 Max number of k-points (npk) = 40000 19 Max angular momentum in pseudopotentials (lmaxx) = 3 20 21 Subspace diagonalization in iterative solution of the eigenvalue problem: 22 a serial algorithm will be used 23 24 25 Parallelization info 26 -------------------- 27 sticks: dense smooth PW G-vecs: dense smooth PW 28 Min 1345 446 109 74114 14262 1779 29 Max 1347 448 110 74115 14264 1784 30 Sum 5385 1789 437 296459 57051 7123 31 32 33 34 bravais-lattice index = 1 35 lattice parameter (alat) = 15.0000 a.u. 36 unit-cell volume = 3375.0000 (a.u.)^3 37 number of atoms/cell = 5 38 number of atomic types = 2 39 number of electrons = 8.00 40 number of Kohn-Sham states= 4 41 kinetic-energy cutoff = 25.0000 Ry 42 charge density cutoff = 300.0000 Ry 43 convergence threshold = 1.0E-10 44 mixing beta = 0.5000 45 number of iterations used = 8 plain mixing 46 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) 47 48 celldm(1)= 15.000000 celldm(2)= 0.000000 celldm(3)= 0.000000 49 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 50 51 crystal axes: (cart. coord. in units of alat) 52 a(1) = ( 1.000000 0.000000 0.000000 ) 53 a(2) = ( 0.000000 1.000000 0.000000 ) 54 a(3) = ( 0.000000 0.000000 1.000000 ) 55 56 reciprocal axes: (cart. coord. in units 2 pi/alat) 57 b(1) = ( 1.000000 0.000000 0.000000 ) 58 b(2) = ( 0.000000 1.000000 0.000000 ) 59 b(3) = ( 0.000000 0.000000 1.000000 ) 60 61 62 PseudoPot. # 1 for H read from file: 63 /home/pietro/espresso-svn/pseudo/H.pz-kjpaw.UPF 64 MD5 check sum: cc591b1df2b23d1817e99afd75b23f5a 65 Pseudo is Projector augmented-wave, Zval = 1.0 66 Generated using "atomic" code by A. Dal Corso (espresso distribution) 67 Shape of augmentation charge: PSQ 68 Using radial grid of 929 points, 2 beta functions with: 69 l(1) = 0 70 l(2) = 0 71 Q(r) pseudized with 0 coefficients 72 73 74 PseudoPot. # 2 for C read from file: 75 /home/pietro/espresso-svn/pseudo/C.pz-kjpaw.UPF 76 MD5 check sum: 414e6e825ae75add557e798061b49a04 77 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 78 Generated using "atomic" code by A. Dal Corso (espresso distribution) 79 Shape of augmentation charge: BESSEL 80 Using radial grid of 1073 points, 4 beta functions with: 81 l(1) = 0 82 l(2) = 0 83 l(3) = 1 84 l(4) = 1 85 Q(r) pseudized with 0 coefficients 86 87 88 atomic species valence mass pseudopotential 89 H 1.00 1.00000 H( 1.00) 90 C 4.00 12.00000 C( 1.00) 91 92 24 Sym. Ops. (no inversion) found 93 94 95 96 Cartesian axes 97 98 site n. atom positions (alat units) 99 1 H tau( 1) = ( 0.0807289 0.0807289 0.0807289 ) 100 2 H tau( 2) = ( -0.0807289 -0.0807289 0.0807289 ) 101 3 H tau( 3) = ( 0.0807289 -0.0807289 -0.0807289 ) 102 4 H tau( 4) = ( -0.0807289 0.0807289 -0.0807289 ) 103 5 C tau( 5) = ( 0.0000000 0.0000000 0.0000000 ) 104 105 number of k points= 1 106 cart. coord. in units 2pi/alat 107 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 108 109 Dense grid: 296459 G-vectors FFT dimensions: ( 90, 90, 90) 110 111 Smooth grid: 57051 G-vectors FFT dimensions: ( 48, 48, 48) 112 113 Estimated max dynamical RAM per process > 44.57Mb 114 115 Estimated total allocated dynamical RAM > 178.30Mb 116 117 Initial potential from superposition of free atoms 118 119 starting charge 7.99992, renormalised to 8.00000 120 121 negative rho (up, down): 4.417E-05 0.000E+00 122 Starting wfc are 20 randomized atomic wfcs 123 Checking if some PAW data can be deallocated... 124 125 total cpu time spent up to now is 1.6 secs 126 127 per-process dynamical memory: 36.3 Mb 128 129 Self-consistent Calculation 130 131 iteration # 1 ecut= 25.00 Ry beta=0.50 132 Davidson diagonalization with overlap 133 ethr = 1.00E-02, avg # of iterations = 2.0 134 135 negative rho (up, down): 2.663E-06 0.000E+00 136 137 total cpu time spent up to now is 2.2 secs 138 139 total energy = -22.27273907 Ry 140 Harris-Foulkes estimate = -22.67830923 Ry 141 estimated scf accuracy < 0.68625271 Ry 142 143 iteration # 2 ecut= 25.00 Ry beta=0.50 144 Davidson diagonalization with overlap 145 ethr = 8.58E-03, avg # of iterations = 2.0 146 147 negative rho (up, down): 4.356E-05 0.000E+00 148 149 total cpu time spent up to now is 2.7 secs 150 151 total energy = -22.41153112 Ry 152 Harris-Foulkes estimate = -22.43147636 Ry 153 estimated scf accuracy < 0.04771497 Ry 154 155 iteration # 3 ecut= 25.00 Ry beta=0.50 156 Davidson diagonalization with overlap 157 ethr = 5.96E-04, avg # of iterations = 2.0 158 159 negative rho (up, down): 1.916E-03 0.000E+00 160 161 total cpu time spent up to now is 3.3 secs 162 163 total energy = -22.41104291 Ry 164 Harris-Foulkes estimate = -22.41711806 Ry 165 estimated scf accuracy < 0.01279410 Ry 166 167 iteration # 4 ecut= 25.00 Ry beta=0.50 168 Davidson diagonalization with overlap 169 ethr = 1.60E-04, avg # of iterations = 2.0 170 171 negative rho (up, down): 3.892E-04 0.000E+00 172 173 total cpu time spent up to now is 3.8 secs 174 175 total energy = -22.41204583 Ry 176 Harris-Foulkes estimate = -22.41432684 Ry 177 estimated scf accuracy < 0.00508328 Ry 178 179 iteration # 5 ecut= 25.00 Ry beta=0.50 180 Davidson diagonalization with overlap 181 ethr = 6.35E-05, avg # of iterations = 1.0 182 183 negative rho (up, down): 2.118E-04 0.000E+00 184 185 total cpu time spent up to now is 4.4 secs 186 187 total energy = -22.41226266 Ry 188 Harris-Foulkes estimate = -22.41238084 Ry 189 estimated scf accuracy < 0.00048439 Ry 190 191 iteration # 6 ecut= 25.00 Ry beta=0.50 192 Davidson diagonalization with overlap 193 ethr = 6.05E-06, avg # of iterations = 2.0 194 195 negative rho (up, down): 9.850E-05 0.000E+00 196 197 total cpu time spent up to now is 5.0 secs 198 199 total energy = -22.41231789 Ry 200 Harris-Foulkes estimate = -22.41234688 Ry 201 estimated scf accuracy < 0.00008044 Ry 202 203 iteration # 7 ecut= 25.00 Ry beta=0.50 204 Davidson diagonalization with overlap 205 ethr = 1.01E-06, avg # of iterations = 2.0 206 207 negative rho (up, down): 5.182E-05 0.000E+00 208 209 total cpu time spent up to now is 5.5 secs 210 211 total energy = -22.41233295 Ry 212 Harris-Foulkes estimate = -22.41233394 Ry 213 estimated scf accuracy < 0.00000847 Ry 214 215 iteration # 8 ecut= 25.00 Ry beta=0.50 216 Davidson diagonalization with overlap 217 ethr = 1.06E-07, avg # of iterations = 1.0 218 219 negative rho (up, down): 3.752E-05 0.000E+00 220 221 total cpu time spent up to now is 6.1 secs 222 223 total energy = -22.41233150 Ry 224 Harris-Foulkes estimate = -22.41233328 Ry 225 estimated scf accuracy < 0.00000560 Ry 226 227 iteration # 9 ecut= 25.00 Ry beta=0.50 228 Davidson diagonalization with overlap 229 ethr = 7.00E-08, avg # of iterations = 1.0 230 231 negative rho (up, down): 3.544E-05 0.000E+00 232 233 total cpu time spent up to now is 6.6 secs 234 235 total energy = -22.41233093 Ry 236 Harris-Foulkes estimate = -22.41233178 Ry 237 estimated scf accuracy < 0.00000517 Ry 238 239 iteration # 10 ecut= 25.00 Ry beta=0.50 240 Davidson diagonalization with overlap 241 ethr = 6.46E-08, avg # of iterations = 1.0 242 243 negative rho (up, down): 3.504E-05 0.000E+00 244 245 total cpu time spent up to now is 7.2 secs 246 247 total energy = -22.41232975 Ry 248 Harris-Foulkes estimate = -22.41233099 Ry 249 estimated scf accuracy < 0.00000389 Ry 250 251 iteration # 11 ecut= 25.00 Ry beta=0.50 252 Davidson diagonalization with overlap 253 ethr = 4.86E-08, avg # of iterations = 1.0 254 255 negative rho (up, down): 3.511E-05 0.000E+00 256 257 total cpu time spent up to now is 7.7 secs 258 259 total energy = -22.41233088 Ry 260 Harris-Foulkes estimate = -22.41232999 Ry 261 estimated scf accuracy < 0.00000102 Ry 262 263 iteration # 12 ecut= 25.00 Ry beta=0.50 264 Davidson diagonalization with overlap 265 ethr = 1.27E-08, avg # of iterations = 2.0 266 267 negative rho (up, down): 3.508E-05 0.000E+00 268 269 total cpu time spent up to now is 8.3 secs 270 271 total energy = -22.41233088 Ry 272 Harris-Foulkes estimate = -22.41233099 Ry 273 estimated scf accuracy < 0.00000035 Ry 274 275 iteration # 13 ecut= 25.00 Ry beta=0.50 276 Davidson diagonalization with overlap 277 ethr = 4.36E-09, avg # of iterations = 3.0 278 279 negative rho (up, down): 3.527E-05 0.000E+00 280 281 total cpu time spent up to now is 8.9 secs 282 283 total energy = -22.41233148 Ry 284 Harris-Foulkes estimate = -22.41233098 Ry 285 estimated scf accuracy < 0.00000002 Ry 286 287 iteration # 14 ecut= 25.00 Ry beta=0.50 288 Davidson diagonalization with overlap 289 ethr = 1.92E-10, avg # of iterations = 4.0 290 291 negative rho (up, down): 3.535E-05 0.000E+00 292 293 total cpu time spent up to now is 9.6 secs 294 295 total energy = -22.41233166 Ry 296 Harris-Foulkes estimate = -22.41233182 Ry 297 estimated scf accuracy < 0.00000178 Ry 298 299 iteration # 15 ecut= 25.00 Ry beta=0.50 300 Davidson diagonalization with overlap 301 ethr = 1.92E-10, avg # of iterations = 3.0 302 303 negative rho (up, down): 3.535E-05 0.000E+00 304 305 total cpu time spent up to now is 10.2 secs 306 307 total energy = -22.41233106 Ry 308 Harris-Foulkes estimate = -22.41233167 Ry 309 estimated scf accuracy < 0.00000130 Ry 310 311 iteration # 16 ecut= 25.00 Ry beta=0.50 312 Davidson diagonalization with overlap 313 ethr = 1.92E-10, avg # of iterations = 3.0 314 315 negative rho (up, down): 3.535E-05 0.000E+00 316 317 total cpu time spent up to now is 10.8 secs 318 319 total energy = -22.41233107 Ry 320 Harris-Foulkes estimate = -22.41233111 Ry 321 estimated scf accuracy < 0.00000038 Ry 322 323 iteration # 17 ecut= 25.00 Ry beta=0.50 324 Davidson diagonalization with overlap 325 ethr = 1.92E-10, avg # of iterations = 2.0 326 327 negative rho (up, down): 3.536E-05 0.000E+00 328 329 total cpu time spent up to now is 11.4 secs 330 331 total energy = -22.41233095 Ry 332 Harris-Foulkes estimate = -22.41233107 Ry 333 estimated scf accuracy < 0.00000027 Ry 334 335 iteration # 18 ecut= 25.00 Ry beta=0.50 336 Davidson diagonalization with overlap 337 ethr = 1.92E-10, avg # of iterations = 3.0 338 339 negative rho (up, down): 3.534E-05 0.000E+00 340 341 total cpu time spent up to now is 12.0 secs 342 343 total energy = -22.41233099 Ry 344 Harris-Foulkes estimate = -22.41233099 Ry 345 estimated scf accuracy < 0.00000001 Ry 346 347 iteration # 19 ecut= 25.00 Ry beta=0.50 348 Davidson diagonalization with overlap 349 ethr = 1.86E-10, avg # of iterations = 1.0 350 351 negative rho (up, down): 3.532E-05 0.000E+00 352 353 total cpu time spent up to now is 12.5 secs 354 355 total energy = -22.41233101 Ry 356 Harris-Foulkes estimate = -22.41233099 Ry 357 estimated scf accuracy < 0.00000001 Ry 358 359 iteration # 20 ecut= 25.00 Ry beta=0.50 360 Davidson diagonalization with overlap 361 ethr = 1.51E-10, avg # of iterations = 3.0 362 363 negative rho (up, down): 3.534E-05 0.000E+00 364 365 total cpu time spent up to now is 13.1 secs 366 367 total energy = -22.41232978 Ry 368 Harris-Foulkes estimate = -22.41233104 Ry 369 estimated scf accuracy < 0.00000016 Ry 370 371 iteration # 21 ecut= 25.00 Ry beta=0.50 372 Davidson diagonalization with overlap 373 ethr = 1.51E-10, avg # of iterations = 4.0 374 375 negative rho (up, down): 3.527E-05 0.000E+00 376 377 total cpu time spent up to now is 13.7 secs 378 379 total energy = -22.41233094 Ry 380 Harris-Foulkes estimate = -22.41232993 Ry 381 estimated scf accuracy < 0.00000024 Ry 382 383 iteration # 22 ecut= 25.00 Ry beta=0.50 384 Davidson diagonalization with overlap 385 ethr = 1.51E-10, avg # of iterations = 3.0 386 387 negative rho (up, down): 3.528E-05 0.000E+00 388 389 total cpu time spent up to now is 14.2 secs 390 391 total energy = -22.41233099 Ry 392 Harris-Foulkes estimate = -22.41233099 Ry 393 estimated scf accuracy < 4.1E-10 Ry 394 395 iteration # 23 ecut= 25.00 Ry beta=0.50 396 Davidson diagonalization with overlap 397 ethr = 5.10E-12, avg # of iterations = 2.0 398 399 negative rho (up, down): 3.528E-05 0.000E+00 400 401 total cpu time spent up to now is 14.8 secs 402 403 total energy = -22.41233099 Ry 404 Harris-Foulkes estimate = -22.41233099 Ry 405 estimated scf accuracy < 5.4E-10 Ry 406 407 iteration # 24 ecut= 25.00 Ry beta=0.50 408 Davidson diagonalization with overlap 409 ethr = 5.10E-12, avg # of iterations = 1.0 410 411 negative rho (up, down): 3.528E-05 0.000E+00 412 413 total cpu time spent up to now is 15.3 secs 414 415 total energy = -22.41233099 Ry 416 Harris-Foulkes estimate = -22.41233099 Ry 417 estimated scf accuracy < 5.2E-10 Ry 418 419 iteration # 25 ecut= 25.00 Ry beta=0.50 420 Davidson diagonalization with overlap 421 ethr = 5.10E-12, avg # of iterations = 1.0 422 423 negative rho (up, down): 3.528E-05 0.000E+00 424 425 total cpu time spent up to now is 15.9 secs 426 427 total energy = -22.41233099 Ry 428 Harris-Foulkes estimate = -22.41233099 Ry 429 estimated scf accuracy < 6.5E-10 Ry 430 431 iteration # 26 ecut= 25.00 Ry beta=0.50 432 Davidson diagonalization with overlap 433 ethr = 5.10E-12, avg # of iterations = 1.0 434 435 negative rho (up, down): 3.528E-05 0.000E+00 436 437 total cpu time spent up to now is 16.4 secs 438 439 total energy = -22.41233099 Ry 440 Harris-Foulkes estimate = -22.41233099 Ry 441 estimated scf accuracy < 5.1E-10 Ry 442 443 iteration # 27 ecut= 25.00 Ry beta=0.50 444 Davidson diagonalization with overlap 445 ethr = 5.10E-12, avg # of iterations = 1.0 446 447 negative rho (up, down): 3.527E-05 0.000E+00 448 449 total cpu time spent up to now is 17.0 secs 450 451 total energy = -22.41233099 Ry 452 Harris-Foulkes estimate = -22.41233099 Ry 453 estimated scf accuracy < 6.5E-10 Ry 454 455 iteration # 28 ecut= 25.00 Ry beta=0.50 456 Davidson diagonalization with overlap 457 ethr = 5.10E-12, avg # of iterations = 2.0 458 459 negative rho (up, down): 3.527E-05 0.000E+00 460 461 total cpu time spent up to now is 17.5 secs 462 463 End of self-consistent calculation 464 465 k = 0.0000 0.0000 0.0000 ( 7123 PWs) bands (ev): 466 467 -16.5442 -9.0385 -9.0385 -9.0385 468 469 highest occupied level (ev): -9.0385 470 471! total energy = -22.41233099 Ry 472 Harris-Foulkes estimate = -22.41233099 Ry 473 estimated scf accuracy < 1.7E-11 Ry 474 475 total all-electron energy = -80.191829 Ry 476 477 The total energy is the sum of the following terms: 478 479 one-electron contribution = -34.74292621 Ry 480 hartree contribution = 18.30926987 Ry 481 xc contribution = -6.77521837 Ry 482 ewald contribution = 6.82606319 Ry 483 one-center paw contrib. = -6.02951947 Ry 484 485 convergence has been achieved in 28 iterations 486 487 negative rho (up, down): 3.527E-05 0.000E+00 488 489 Forces acting on atoms (Cartesian axes, Ry/au): 490 491 atom 1 type 1 force = 0.00003946 0.00003946 0.00003946 492 atom 2 type 1 force = -0.00003946 -0.00003946 0.00003946 493 atom 3 type 1 force = 0.00003946 -0.00003946 -0.00003946 494 atom 4 type 1 force = -0.00003946 0.00003946 -0.00003946 495 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 496 497 Total force = 0.000137 Total SCF correction = 0.000000 498 499 Writing output data file ch4.save 500 501 init_run : 0.99s CPU 1.25s WALL ( 1 calls) 502 electrons : 11.35s CPU 15.93s WALL ( 1 calls) 503 forces : 0.44s CPU 0.58s WALL ( 1 calls) 504 505 Called by init_run: 506 wfcinit : 0.05s CPU 0.06s WALL ( 1 calls) 507 potinit : 0.21s CPU 0.24s WALL ( 1 calls) 508 509 Called by electrons: 510 c_bands : 0.78s CPU 1.09s WALL ( 28 calls) 511 sum_band : 5.17s CPU 7.04s WALL ( 28 calls) 512 v_of_rho : 1.19s CPU 1.52s WALL ( 29 calls) 513 newd : 2.80s CPU 4.02s WALL ( 29 calls) 514 PAW_pot : 0.12s CPU 0.38s WALL ( 29 calls) 515 mix_rho : 0.88s CPU 1.19s WALL ( 28 calls) 516 517 Called by c_bands: 518 init_us_2 : 0.04s CPU 0.05s WALL ( 57 calls) 519 cegterg : 0.75s CPU 1.01s WALL ( 28 calls) 520 521 Called by sum_band: 522 sum_band:bec : 0.00s CPU 0.00s WALL ( 28 calls) 523 addusdens : 3.65s CPU 4.92s WALL ( 28 calls) 524 525 Called by *egterg: 526 h_psi : 0.67s CPU 0.89s WALL ( 85 calls) 527 s_psi : 0.04s CPU 0.03s WALL ( 85 calls) 528 g_psi : 0.00s CPU 0.00s WALL ( 56 calls) 529 cdiaghg : 0.00s CPU 0.02s WALL ( 84 calls) 530 531 Called by h_psi: 532 h_psi:pot : 0.67s CPU 0.89s WALL ( 85 calls) 533 h_psi:calbec : 0.05s CPU 0.07s WALL ( 85 calls) 534 vloc_psi : 0.60s CPU 0.78s WALL ( 85 calls) 535 add_vuspsi : 0.02s CPU 0.03s WALL ( 85 calls) 536 537 General routines 538 calbec : 0.07s CPU 0.11s WALL ( 117 calls) 539 fft : 3.04s CPU 4.42s WALL ( 261 calls) 540 ffts : 0.10s CPU 0.17s WALL ( 57 calls) 541 fftw : 0.50s CPU 0.70s WALL ( 788 calls) 542 interpolate : 0.82s CPU 1.15s WALL ( 57 calls) 543 davcio : 0.00s CPU 0.00s WALL ( 1 calls) 544 545 Parallel routines 546 fft_scatter : 1.56s CPU 2.91s WALL ( 1106 calls) 547 548 PWSCF : 13.19s CPU 18.24s WALL 549 550 551 This run was terminated on: 13:44:27 7Dec2016 552 553=------------------------------------------------------------------------------= 554 JOB DONE. 555=------------------------------------------------------------------------------= 556