1 2 Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 13:37:19 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 25 Subspace diagonalization in iterative solution of the eigenvalue problem: 26 a serial algorithm will be used 27 28 29 Parallelization info 30 -------------------- 31 sticks: dense smooth PW G-vecs: dense smooth PW 32 Min 26 26 9 1670 1670 345 33 Max 28 28 10 1674 1674 368 34 Sum 109 109 37 6689 6689 1411 35 36 37 38 bravais-lattice index = 6 39 lattice parameter (alat) = 5.3033 a.u. 40 unit-cell volume = 1193.2421 (a.u.)^3 41 number of atoms/cell = 7 42 number of atomic types = 1 43 number of electrons = 21.00 44 number of Kohn-Sham states= 15 45 kinetic-energy cutoff = 12.0000 Ry 46 charge density cutoff = 48.0000 Ry 47 convergence threshold = 1.0E-06 48 mixing beta = 0.3000 49 number of iterations used = 8 plain mixing 50 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) 51 nstep = 50 52 53 54 celldm(1)= 5.303300 celldm(2)= 0.000000 celldm(3)= 8.000000 55 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 56 57 crystal axes: (cart. coord. in units of alat) 58 a(1) = ( 1.000000 0.000000 0.000000 ) 59 a(2) = ( 0.000000 1.000000 0.000000 ) 60 a(3) = ( 0.000000 0.000000 8.000000 ) 61 62 reciprocal axes: (cart. coord. in units 2 pi/alat) 63 b(1) = ( 1.000000 0.000000 0.000000 ) 64 b(2) = ( 0.000000 1.000000 0.000000 ) 65 b(3) = ( 0.000000 0.000000 0.125000 ) 66 67 68 PseudoPot. # 1 for Al read from file: 69 /home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF 70 MD5 check sum: 614279c88ff8d45c90147292d03ed420 71 Pseudo is Norm-conserving, Zval = 3.0 72 Generated by new atomic code, or converted to UPF format 73 Using radial grid of 171 points, 2 beta functions with: 74 l(1) = 0 75 l(2) = 1 76 77 atomic species valence mass pseudopotential 78 Al 3.00 1.00000 Al( 1.00) 79 80 16 Sym. Ops., with inversion, found 81 82 83 84 Cartesian axes 85 86 site n. atom positions (alat units) 87 1 Al tau( 1) = ( 0.5000000 0.5000000 -2.1213200 ) 88 2 Al tau( 2) = ( 0.0000000 0.0000000 -1.4142130 ) 89 3 Al tau( 3) = ( 0.5000000 0.5000000 -0.7071070 ) 90 4 Al tau( 4) = ( 0.0000000 0.0000000 0.0000000 ) 91 5 Al tau( 5) = ( 0.5000000 0.5000000 0.7071070 ) 92 6 Al tau( 6) = ( 0.0000000 0.0000000 1.4142130 ) 93 7 Al tau( 7) = ( 0.5000000 0.5000000 2.1213200 ) 94 95 number of k points= 3 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 96 cart. coord. in units 2pi/alat 97 k( 1) = ( 0.1250000 0.1250000 0.0000000), wk = 0.5000000 98 k( 2) = ( 0.1250000 0.3750000 0.0000000), wk = 1.0000000 99 k( 3) = ( 0.3750000 0.3750000 0.0000000), wk = 0.5000000 100 101 Dense grid: 6689 G-vectors FFT dimensions: ( 12, 12, 96) 102 103 Estimated max dynamical RAM per process > 1.49Mb 104 105 Estimated total allocated dynamical RAM > 5.98Mb 106 107 Initial potential from superposition of free atoms 108 Check: negative starting charge= -0.000275 109 110 starting charge 20.98560, renormalised to 21.00000 111 112 negative rho (up, down): 2.756E-04 0.000E+00 113 Starting wfc are 28 randomized atomic wfcs 114 115 total cpu time spent up to now is 0.0 secs 116 117 per-process dynamical memory: 4.5 Mb 118 119 Self-consistent Calculation 120 121 iteration # 1 ecut= 12.00 Ry beta=0.30 122 Davidson diagonalization with overlap 123 ethr = 1.00E-02, avg # of iterations = 3.0 124 125 negative rho (up, down): 1.866E-04 0.000E+00 126 127 total cpu time spent up to now is 0.1 secs 128 129 total energy = -28.84512730 Ry 130 Harris-Foulkes estimate = -29.29323254 Ry 131 estimated scf accuracy < 0.94247118 Ry 132 133 iteration # 2 ecut= 12.00 Ry beta=0.30 134 Davidson diagonalization with overlap 135 ethr = 4.49E-03, avg # of iterations = 4.0 136 137 total cpu time spent up to now is 0.2 secs 138 139 total energy = -27.65460988 Ry 140 Harris-Foulkes estimate = -30.56928159 Ry 141 estimated scf accuracy < 40.09070778 Ry 142 143 iteration # 3 ecut= 12.00 Ry beta=0.30 144 Davidson diagonalization with overlap 145 ethr = 4.49E-03, avg # of iterations = 4.7 146 147 total cpu time spent up to now is 0.2 secs 148 149 total energy = -29.21377313 Ry 150 Harris-Foulkes estimate = -29.23682916 Ry 151 estimated scf accuracy < 0.23043789 Ry 152 153 iteration # 4 ecut= 12.00 Ry beta=0.30 154 Davidson diagonalization with overlap 155 ethr = 1.10E-03, avg # of iterations = 1.3 156 157 total cpu time spent up to now is 0.2 secs 158 159 total energy = -29.21650979 Ry 160 Harris-Foulkes estimate = -29.22422492 Ry 161 estimated scf accuracy < 0.04247153 Ry 162 163 iteration # 5 ecut= 12.00 Ry beta=0.30 164 Davidson diagonalization with overlap 165 ethr = 2.02E-04, avg # of iterations = 4.3 166 167 total cpu time spent up to now is 0.3 secs 168 169 total energy = -29.21992992 Ry 170 Harris-Foulkes estimate = -29.22073559 Ry 171 estimated scf accuracy < 0.00581760 Ry 172 173 iteration # 6 ecut= 12.00 Ry beta=0.30 174 Davidson diagonalization with overlap 175 ethr = 2.77E-05, avg # of iterations = 2.7 176 177 total cpu time spent up to now is 0.3 secs 178 179 total energy = -29.22035312 Ry 180 Harris-Foulkes estimate = -29.22039587 Ry 181 estimated scf accuracy < 0.00087398 Ry 182 183 iteration # 7 ecut= 12.00 Ry beta=0.30 184 Davidson diagonalization with overlap 185 ethr = 4.16E-06, avg # of iterations = 2.3 186 187 total cpu time spent up to now is 0.3 secs 188 189 total energy = -29.22038683 Ry 190 Harris-Foulkes estimate = -29.22040227 Ry 191 estimated scf accuracy < 0.00010693 Ry 192 193 iteration # 8 ecut= 12.00 Ry beta=0.30 194 Davidson diagonalization with overlap 195 ethr = 5.09E-07, avg # of iterations = 3.3 196 197 total cpu time spent up to now is 0.4 secs 198 199 total energy = -29.22039024 Ry 200 Harris-Foulkes estimate = -29.22039673 Ry 201 estimated scf accuracy < 0.00003435 Ry 202 203 iteration # 9 ecut= 12.00 Ry beta=0.30 204 Davidson diagonalization with overlap 205 ethr = 1.64E-07, avg # of iterations = 2.7 206 207 total cpu time spent up to now is 0.4 secs 208 209 total energy = -29.22039416 Ry 210 Harris-Foulkes estimate = -29.22039720 Ry 211 estimated scf accuracy < 0.00002466 Ry 212 213 iteration # 10 ecut= 12.00 Ry beta=0.30 214 Davidson diagonalization with overlap 215 ethr = 1.17E-07, avg # of iterations = 1.0 216 217 total cpu time spent up to now is 0.4 secs 218 219 End of self-consistent calculation 220 221 k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): 222 223 -7.1044 -6.5857 -5.7343 -4.5893 -3.1758 -1.4741 0.4979 1.7736 224 4.3550 5.4990 5.9649 6.2090 6.7371 7.2069 7.4965 225 226 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): 227 228 -4.7809 -4.2698 -3.4330 -2.3086 -0.9234 -0.2805 0.1934 0.7799 229 1.0253 2.1121 2.7054 3.4965 3.8785 5.1462 6.5016 230 231 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): 232 233 -2.5133 -2.0138 -1.1921 -0.0887 1.2674 1.3062 1.7687 2.5330 234 2.6947 2.7852 3.4203 3.5749 4.1097 4.8836 4.9214 235 236 the Fermi energy is 3.4446 ev 237 238! total energy = -29.22039525 Ry 239 Harris-Foulkes estimate = -29.22039546 Ry 240 estimated scf accuracy < 0.00000027 Ry 241 242 The total energy is the sum of the following terms: 243 244 one-electron contribution = -181.98685523 Ry 245 hartree contribution = 97.71682044 Ry 246 xc contribution = -11.20535098 Ry 247 ewald contribution = 66.25386160 Ry 248 smearing contrib. (-TS) = 0.00112891 Ry 249 250 convergence has been achieved in 10 iterations 251 252 Forces acting on atoms (Cartesian axes, Ry/au): 253 254 atom 1 type 1 force = 0.00000000 0.00000000 0.01018268 255 atom 2 type 1 force = 0.00000000 0.00000000 -0.00367850 256 atom 3 type 1 force = 0.00000000 0.00000000 0.00512477 257 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 258 atom 5 type 1 force = 0.00000000 0.00000000 -0.00512477 259 atom 6 type 1 force = 0.00000000 0.00000000 0.00367850 260 atom 7 type 1 force = 0.00000000 0.00000000 -0.01018268 261 262 Total force = 0.016940 Total SCF correction = 0.000678 263 264 BFGS Geometry Optimization 265 266 number of scf cycles = 1 267 number of bfgs steps = 0 268 269 energy new = -29.2203952482 Ry 270 271 new trust radius = 0.0101826806 bohr 272 new conv_thr = 0.0000010000 Ry 273 274 275ATOMIC_POSITIONS (alat) 276Al 0.500000000 0.500000000 -2.119399935 277Al 0.000000000 0.000000000 -1.414906625 278Al 0.500000000 0.500000000 -0.706140664 279Al 0.000000000 0.000000000 0.000000000 280Al 0.500000000 0.500000000 0.706140664 281Al 0.000000000 0.000000000 1.414906625 282Al 0.500000000 0.500000000 2.119399935 283 284 285 286 Writing output data file Al.save 287 Check: negative starting charge= -0.000275 288 NEW-OLD atomic charge density approx. for the potential 289 Check: negative starting charge= -0.000280 290 291 negative rho (up, down): 6.974E-07 0.000E+00 292 293 total cpu time spent up to now is 0.5 secs 294 295 per-process dynamical memory: 5.6 Mb 296 297 Self-consistent Calculation 298 299 iteration # 1 ecut= 12.00 Ry beta=0.30 300 Davidson diagonalization with overlap 301 ethr = 1.00E-06, avg # of iterations = 3.0 302 303 negative rho (up, down): 8.607E-08 0.000E+00 304 305 total cpu time spent up to now is 0.5 secs 306 307 total energy = -29.22062357 Ry 308 Harris-Foulkes estimate = -29.22067348 Ry 309 estimated scf accuracy < 0.00010359 Ry 310 311 iteration # 2 ecut= 12.00 Ry beta=0.30 312 Davidson diagonalization with overlap 313 ethr = 4.93E-07, avg # of iterations = 3.3 314 315 negative rho (up, down): 6.669E-08 0.000E+00 316 317 total cpu time spent up to now is 0.6 secs 318 319 total energy = -29.22051746 Ry 320 Harris-Foulkes estimate = -29.22081545 Ry 321 estimated scf accuracy < 0.00394877 Ry 322 323 iteration # 3 ecut= 12.00 Ry beta=0.30 324 Davidson diagonalization with overlap 325 ethr = 4.93E-07, avg # of iterations = 3.0 326 327 negative rho (up, down): 1.150E-08 0.000E+00 328 329 total cpu time spent up to now is 0.6 secs 330 331 total energy = -29.22066570 Ry 332 Harris-Foulkes estimate = -29.22066604 Ry 333 estimated scf accuracy < 0.00000252 Ry 334 335 iteration # 4 ecut= 12.00 Ry beta=0.30 336 Davidson diagonalization with overlap 337 ethr = 1.20E-08, avg # of iterations = 2.0 338 339 total cpu time spent up to now is 0.6 secs 340 341 End of self-consistent calculation 342 343 k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): 344 345 -7.1077 -6.5890 -5.7473 -4.5949 -3.1707 -1.4707 0.5031 1.7788 346 4.3615 5.4955 5.9613 6.2158 6.7218 7.2063 7.5026 347 348 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): 349 350 -4.7843 -4.2731 -3.4460 -2.3144 -0.9187 -0.2838 0.1901 0.7831 351 1.0120 2.1058 2.7106 3.5009 3.8826 5.1501 6.5081 352 353 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): 354 355 -2.5167 -2.0171 -1.2053 -0.0947 1.2718 1.3028 1.7652 2.5184 356 2.6913 2.7860 3.4192 3.5677 4.0982 4.8898 4.9261 357 358 the Fermi energy is 3.4457 ev 359 360! total energy = -29.22066573 Ry 361 Harris-Foulkes estimate = -29.22066592 Ry 362 estimated scf accuracy < 0.00000050 Ry 363 364 The total energy is the sum of the following terms: 365 366 one-electron contribution = -182.31583352 Ry 367 hartree contribution = 97.87764979 Ry 368 xc contribution = -11.20794325 Ry 369 ewald contribution = 66.42446158 Ry 370 smearing contrib. (-TS) = 0.00099967 Ry 371 372 convergence has been achieved in 4 iterations 373 374 Forces acting on atoms (Cartesian axes, Ry/au): 375 376 atom 1 type 1 force = 0.00000000 0.00000000 0.00939733 377 atom 2 type 1 force = 0.00000000 0.00000000 -0.00253416 378 atom 3 type 1 force = 0.00000000 0.00000000 0.00435486 379 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 380 atom 5 type 1 force = 0.00000000 0.00000000 -0.00435486 381 atom 6 type 1 force = 0.00000000 0.00000000 0.00253416 382 atom 7 type 1 force = 0.00000000 0.00000000 -0.00939733 383 384 Total force = 0.015080 Total SCF correction = 0.000661 385 386 number of scf cycles = 2 387 number of bfgs steps = 1 388 389 energy old = -29.2203952482 Ry 390 energy new = -29.2206657275 Ry 391 392 CASE: energy _new < energy _old 393 394 395 WARNING: bfgs curvature condition failed, Theta= 0.901 396 new trust radius = 0.0112009486 bohr 397 new conv_thr = 0.0000000270 Ry 398 399 400ATOMIC_POSITIONS (alat) 401Al 0.500000000 0.500000000 -2.117287864 402Al 0.000000000 0.000000000 -1.415482957 403Al 0.500000000 0.500000000 -0.705158950 404Al 0.000000000 0.000000000 0.000000000 405Al 0.500000000 0.500000000 0.705158950 406Al 0.000000000 0.000000000 1.415482957 407Al 0.500000000 0.500000000 2.117287864 408 409 410 411 Writing output data file Al.save 412 Check: negative starting charge= -0.000280 413 NEW-OLD atomic charge density approx. for the potential 414 Check: negative starting charge= -0.000284 415 416 negative rho (up, down): 8.403E-07 0.000E+00 417 418 total cpu time spent up to now is 0.7 secs 419 420 per-process dynamical memory: 5.6 Mb 421 422 Self-consistent Calculation 423 424 iteration # 1 ecut= 12.00 Ry beta=0.30 425 Davidson diagonalization with overlap 426 ethr = 1.00E-06, avg # of iterations = 3.0 427 428 negative rho (up, down): 9.863E-08 0.000E+00 429 430 total cpu time spent up to now is 0.8 secs 431 432 total energy = -29.22091240 Ry 433 Harris-Foulkes estimate = -29.22092783 Ry 434 estimated scf accuracy < 0.00003598 Ry 435 436 iteration # 2 ecut= 12.00 Ry beta=0.30 437 Davidson diagonalization with overlap 438 ethr = 1.71E-07, avg # of iterations = 2.3 439 440 negative rho (up, down): 5.715E-08 0.000E+00 441 442 total cpu time spent up to now is 0.8 secs 443 444 total energy = -29.22090558 Ry 445 Harris-Foulkes estimate = -29.22092826 Ry 446 estimated scf accuracy < 0.00015094 Ry 447 448 iteration # 3 ecut= 12.00 Ry beta=0.30 449 Davidson diagonalization with overlap 450 ethr = 1.71E-07, avg # of iterations = 2.3 451 452 negative rho (up, down): 2.109E-08 0.000E+00 453 454 total cpu time spent up to now is 0.8 secs 455 456 total energy = -29.22091400 Ry 457 Harris-Foulkes estimate = -29.22092741 Ry 458 estimated scf accuracy < 0.00016012 Ry 459 460 iteration # 4 ecut= 12.00 Ry beta=0.30 461 Davidson diagonalization with overlap 462 ethr = 1.71E-07, avg # of iterations = 2.0 463 464 total cpu time spent up to now is 0.9 secs 465 466 total energy = -29.22092088 Ry 467 Harris-Foulkes estimate = -29.22092134 Ry 468 estimated scf accuracy < 0.00000265 Ry 469 470 iteration # 5 ecut= 12.00 Ry beta=0.30 471 Davidson diagonalization with overlap 472 ethr = 1.26E-08, avg # of iterations = 2.0 473 474 total cpu time spent up to now is 0.9 secs 475 476 total energy = -29.22092116 Ry 477 Harris-Foulkes estimate = -29.22092112 Ry 478 estimated scf accuracy < 0.00000017 Ry 479 480 iteration # 6 ecut= 12.00 Ry beta=0.30 481 Davidson diagonalization with overlap 482 ethr = 7.87E-10, avg # of iterations = 2.3 483 484 total cpu time spent up to now is 1.0 secs 485 486 total energy = -29.22092119 Ry 487 Harris-Foulkes estimate = -29.22092119 Ry 488 estimated scf accuracy < 0.00000005 Ry 489 490 iteration # 7 ecut= 12.00 Ry beta=0.30 491 Davidson diagonalization with overlap 492 ethr = 2.48E-10, avg # of iterations = 2.3 493 494 total cpu time spent up to now is 1.0 secs 495 496 total energy = -29.22092120 Ry 497 Harris-Foulkes estimate = -29.22092121 Ry 498 estimated scf accuracy < 0.00000003 Ry 499 500 iteration # 8 ecut= 12.00 Ry beta=0.30 501 Davidson diagonalization with overlap 502 ethr = 1.66E-10, avg # of iterations = 1.7 503 504 total cpu time spent up to now is 1.1 secs 505 506 End of self-consistent calculation 507 508 k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): 509 510 -7.1143 -6.5950 -5.7632 -4.6032 -3.1689 -1.4697 0.5064 1.7823 511 4.3666 5.4887 5.9549 6.2212 6.7034 7.2022 7.5040 512 513 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): 514 515 -4.7908 -4.2790 -3.4620 -2.3229 -0.9172 -0.2904 0.1841 0.7838 516 0.9957 2.0969 2.7138 3.5023 3.8849 5.1515 6.5129 517 518 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): 519 520 -2.5233 -2.0231 -1.2216 -0.1035 1.2729 1.2961 1.7590 2.5006 521 2.6848 2.7842 3.4157 3.5577 4.0839 4.8927 4.9289 522 523 the Fermi energy is 3.4442 ev 524 525! total energy = -29.22092120 Ry 526 Harris-Foulkes estimate = -29.22092121 Ry 527 estimated scf accuracy < 2.1E-09 Ry 528 529 The total energy is the sum of the following terms: 530 531 one-electron contribution = -182.70116015 Ry 532 hartree contribution = 98.06832476 Ry 533 xc contribution = -11.21088576 Ry 534 ewald contribution = 66.62193559 Ry 535 smearing contrib. (-TS) = 0.00086436 Ry 536 537 convergence has been achieved in 8 iterations 538 539 Forces acting on atoms (Cartesian axes, Ry/au): 540 541 atom 1 type 1 force = 0.00000000 0.00000000 0.00856600 542 atom 2 type 1 force = 0.00000000 0.00000000 -0.00140391 543 atom 3 type 1 force = 0.00000000 0.00000000 0.00369310 544 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 545 atom 5 type 1 force = 0.00000000 0.00000000 -0.00369310 546 atom 6 type 1 force = 0.00000000 0.00000000 0.00140391 547 atom 7 type 1 force = 0.00000000 0.00000000 -0.00856600 548 549 Total force = 0.013341 Total SCF correction = 0.000065 550 551 number of scf cycles = 3 552 number of bfgs steps = 2 553 554 energy old = -29.2206657275 Ry 555 energy new = -29.2209212035 Ry 556 557 CASE: energy _new < energy _old 558 559 new trust radius = 0.0168014230 bohr 560 new conv_thr = 0.0000000255 Ry 561 562 563ATOMIC_POSITIONS (alat) 564Al 0.500000000 0.500000000 -2.114119756 565Al 0.000000000 0.000000000 -1.415614500 566Al 0.500000000 0.500000000 -0.703906757 567Al 0.000000000 0.000000000 0.000000000 568Al 0.500000000 0.500000000 0.703906757 569Al 0.000000000 0.000000000 1.415614500 570Al 0.500000000 0.500000000 2.114119756 571 572 573 574 Writing output data file Al.save 575 Check: negative starting charge= -0.000284 576 NEW-OLD atomic charge density approx. for the potential 577 Check: negative starting charge= -0.000288 578 579 negative rho (up, down): 4.167E-06 0.000E+00 580 581 total cpu time spent up to now is 1.2 secs 582 583 per-process dynamical memory: 5.6 Mb 584 585 Self-consistent Calculation 586 587 iteration # 1 ecut= 12.00 Ry beta=0.30 588 Davidson diagonalization with overlap 589 ethr = 1.00E-06, avg # of iterations = 3.0 590 591 negative rho (up, down): 7.003E-07 0.000E+00 592 593 total cpu time spent up to now is 1.2 secs 594 595 total energy = -29.22123122 Ry 596 Harris-Foulkes estimate = -29.22124401 Ry 597 estimated scf accuracy < 0.00003329 Ry 598 599 iteration # 2 ecut= 12.00 Ry beta=0.30 600 Davidson diagonalization with overlap 601 ethr = 1.59E-07, avg # of iterations = 1.7 602 603 negative rho (up, down): 2.147E-07 0.000E+00 604 605 total cpu time spent up to now is 1.2 secs 606 607 total energy = -29.22122864 Ry 608 Harris-Foulkes estimate = -29.22123786 Ry 609 estimated scf accuracy < 0.00003762 Ry 610 611 iteration # 3 ecut= 12.00 Ry beta=0.30 612 Davidson diagonalization with overlap 613 ethr = 1.59E-07, avg # of iterations = 2.0 614 615 negative rho (up, down): 1.195E-08 0.000E+00 616 617 total cpu time spent up to now is 1.3 secs 618 619 total energy = -29.22122728 Ry 620 Harris-Foulkes estimate = -29.22124594 Ry 621 estimated scf accuracy < 0.00024873 Ry 622 623 iteration # 4 ecut= 12.00 Ry beta=0.30 624 Davidson diagonalization with overlap 625 ethr = 1.59E-07, avg # of iterations = 2.0 626 627 total cpu time spent up to now is 1.3 secs 628 629 total energy = -29.22123645 Ry 630 Harris-Foulkes estimate = -29.22123651 Ry 631 estimated scf accuracy < 0.00000081 Ry 632 633 iteration # 5 ecut= 12.00 Ry beta=0.30 634 Davidson diagonalization with overlap 635 ethr = 3.87E-09, avg # of iterations = 2.0 636 637 total cpu time spent up to now is 1.3 secs 638 639 total energy = -29.22123659 Ry 640 Harris-Foulkes estimate = -29.22123660 Ry 641 estimated scf accuracy < 0.00000046 Ry 642 643 iteration # 6 ecut= 12.00 Ry beta=0.30 644 Davidson diagonalization with overlap 645 ethr = 2.21E-09, avg # of iterations = 1.7 646 647 total cpu time spent up to now is 1.3 secs 648 649 total energy = -29.22123665 Ry 650 Harris-Foulkes estimate = -29.22123664 Ry 651 estimated scf accuracy < 0.00000003 Ry 652 653 iteration # 7 ecut= 12.00 Ry beta=0.30 654 Davidson diagonalization with overlap 655 ethr = 1.49E-10, avg # of iterations = 2.7 656 657 total cpu time spent up to now is 1.4 secs 658 659 total energy = -29.22123666 Ry 660 Harris-Foulkes estimate = -29.22123666 Ry 661 estimated scf accuracy < 0.00000003 Ry 662 663 iteration # 8 ecut= 12.00 Ry beta=0.30 664 Davidson diagonalization with overlap 665 ethr = 1.32E-10, avg # of iterations = 1.3 666 667 total cpu time spent up to now is 1.4 secs 668 669 End of self-consistent calculation 670 671 k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): 672 673 -7.1239 -6.6044 -5.7823 -4.6127 -3.1661 -1.4667 0.5127 1.7889 674 4.3761 5.4786 5.9445 6.2302 6.6812 7.1964 7.5081 675 676 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): 677 678 -4.8004 -4.2884 -3.4812 -2.3327 -0.9150 -0.3000 0.1744 0.7865 679 0.9762 2.0865 2.7197 3.5045 3.8899 5.1549 6.5222 680 681 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): 682 683 -2.5329 -2.0327 -1.2411 -0.1137 1.2746 1.2862 1.7490 2.4793 684 2.6751 2.7820 3.4109 3.5459 4.0667 4.8963 4.9345 685 686 the Fermi energy is 3.4430 ev 687 688! total energy = -29.22123666 Ry 689 Harris-Foulkes estimate = -29.22123666 Ry 690 estimated scf accuracy < 5.6E-10 Ry 691 692 The total energy is the sum of the following terms: 693 694 one-electron contribution = -183.36180383 Ry 695 hartree contribution = 98.39593687 Ry 696 xc contribution = -11.21531692 Ry 697 ewald contribution = 66.95925188 Ry 698 smearing contrib. (-TS) = 0.00069534 Ry 699 700 convergence has been achieved in 8 iterations 701 702 Forces acting on atoms (Cartesian axes, Ry/au): 703 704 atom 1 type 1 force = 0.00000000 0.00000000 0.00750739 705 atom 2 type 1 force = 0.00000000 0.00000000 -0.00013269 706 atom 3 type 1 force = 0.00000000 0.00000000 0.00295866 707 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 708 atom 5 type 1 force = 0.00000000 0.00000000 -0.00295866 709 atom 6 type 1 force = 0.00000000 0.00000000 0.00013269 710 atom 7 type 1 force = 0.00000000 0.00000000 -0.00750739 711 712 Total force = 0.011413 Total SCF correction = 0.000036 713 714 number of scf cycles = 4 715 number of bfgs steps = 3 716 717 energy old = -29.2209212035 Ry 718 energy new = -29.2212366591 Ry 719 720 CASE: energy _new < energy _old 721 722 new trust radius = 0.0252021344 bohr 723 new conv_thr = 0.0000000315 Ry 724 725 726ATOMIC_POSITIONS (alat) 727Al 0.500000000 0.500000000 -2.109367596 728Al 0.000000000 0.000000000 -1.412788084 729Al 0.500000000 0.500000000 -0.702876691 730Al 0.000000000 0.000000000 0.000000000 731Al 0.500000000 0.500000000 0.702876691 732Al 0.000000000 0.000000000 1.412788084 733Al 0.500000000 0.500000000 2.109367596 734 735 736 737 Writing output data file Al.save 738 Check: negative starting charge= -0.000288 739 NEW-OLD atomic charge density approx. for the potential 740 Check: negative starting charge= -0.000293 741 742 negative rho (up, down): 1.173E-05 0.000E+00 743 744 total cpu time spent up to now is 1.5 secs 745 746 per-process dynamical memory: 5.6 Mb 747 748 Self-consistent Calculation 749 750 iteration # 1 ecut= 12.00 Ry beta=0.30 751 Davidson diagonalization with overlap 752 ethr = 1.00E-06, avg # of iterations = 3.7 753 754 negative rho (up, down): 4.366E-06 0.000E+00 755 756 total cpu time spent up to now is 1.6 secs 757 758 total energy = -29.22156223 Ry 759 Harris-Foulkes estimate = -29.22163639 Ry 760 estimated scf accuracy < 0.00015962 Ry 761 762 iteration # 2 ecut= 12.00 Ry beta=0.30 763 Davidson diagonalization with overlap 764 ethr = 7.60E-07, avg # of iterations = 3.3 765 766 negative rho (up, down): 3.825E-06 0.000E+00 767 768 total cpu time spent up to now is 1.6 secs 769 770 total energy = -29.22142730 Ry 771 Harris-Foulkes estimate = -29.22180938 Ry 772 estimated scf accuracy < 0.00466714 Ry 773 774 iteration # 3 ecut= 12.00 Ry beta=0.30 775 Davidson diagonalization with overlap 776 ethr = 7.60E-07, avg # of iterations = 3.0 777 778 negative rho (up, down): 2.252E-06 0.000E+00 779 780 total cpu time spent up to now is 1.6 secs 781 782 total energy = -29.22162082 Ry 783 Harris-Foulkes estimate = -29.22163192 Ry 784 estimated scf accuracy < 0.00007958 Ry 785 786 iteration # 4 ecut= 12.00 Ry beta=0.30 787 Davidson diagonalization with overlap 788 ethr = 3.79E-07, avg # of iterations = 1.0 789 790 total cpu time spent up to now is 1.7 secs 791 792 total energy = -29.22162657 Ry 793 Harris-Foulkes estimate = -29.22162615 Ry 794 estimated scf accuracy < 0.00000225 Ry 795 796 iteration # 5 ecut= 12.00 Ry beta=0.30 797 Davidson diagonalization with overlap 798 ethr = 1.07E-08, avg # of iterations = 2.7 799 800 total cpu time spent up to now is 1.7 secs 801 802 total energy = -29.22162699 Ry 803 Harris-Foulkes estimate = -29.22162693 Ry 804 estimated scf accuracy < 0.00000089 Ry 805 806 iteration # 6 ecut= 12.00 Ry beta=0.30 807 Davidson diagonalization with overlap 808 ethr = 4.22E-09, avg # of iterations = 1.3 809 810 total cpu time spent up to now is 1.7 secs 811 812 total energy = -29.22162705 Ry 813 Harris-Foulkes estimate = -29.22162703 Ry 814 estimated scf accuracy < 0.00000007 Ry 815 816 iteration # 7 ecut= 12.00 Ry beta=0.30 817 Davidson diagonalization with overlap 818 ethr = 3.40E-10, avg # of iterations = 2.7 819 820 total cpu time spent up to now is 1.8 secs 821 822 total energy = -29.22162706 Ry 823 Harris-Foulkes estimate = -29.22162707 Ry 824 estimated scf accuracy < 0.00000007 Ry 825 826 iteration # 8 ecut= 12.00 Ry beta=0.30 827 Davidson diagonalization with overlap 828 ethr = 3.38E-10, avg # of iterations = 2.0 829 830 total cpu time spent up to now is 1.8 secs 831 832 End of self-consistent calculation 833 834 k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): 835 836 -7.1424 -6.6232 -5.7962 -4.6212 -3.1691 -1.4625 0.5219 1.7984 837 4.3937 5.4591 5.9239 6.2440 6.6654 7.1840 7.5164 838 839 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): 840 841 -4.8189 -4.3073 -3.4953 -2.3416 -0.9187 -0.3186 0.1551 0.7903 842 0.9619 2.0770 2.7277 3.5013 3.8982 5.1588 6.5388 843 844 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): 845 846 -2.5515 -2.0518 -1.2555 -0.1231 1.2671 1.2700 1.7289 2.4638 847 2.6563 2.7758 3.4017 3.5353 4.0537 4.8909 4.9428 848 849 the Fermi energy is 3.4397 ev 850 851! total energy = -29.22162705 Ry 852 Harris-Foulkes estimate = -29.22162707 Ry 853 estimated scf accuracy < 0.00000001 Ry 854 855 The total energy is the sum of the following terms: 856 857 one-electron contribution = -184.69463581 Ry 858 hartree contribution = 99.05825988 Ry 859 xc contribution = -11.22192114 Ry 860 ewald contribution = 67.63602454 Ry 861 smearing contrib. (-TS) = 0.00064547 Ry 862 863 convergence has been achieved in 8 iterations 864 865 Forces acting on atoms (Cartesian axes, Ry/au): 866 867 atom 1 type 1 force = 0.00000000 0.00000000 0.00679246 868 atom 2 type 1 force = 0.00000000 0.00000000 -0.00004468 869 atom 3 type 1 force = 0.00000000 0.00000000 0.00298687 870 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 871 atom 5 type 1 force = 0.00000000 0.00000000 -0.00298687 872 atom 6 type 1 force = 0.00000000 0.00000000 0.00004468 873 atom 7 type 1 force = 0.00000000 0.00000000 -0.00679246 874 875 Total force = 0.010494 Total SCF correction = 0.000208 876 877 number of scf cycles = 5 878 number of bfgs steps = 4 879 880 energy old = -29.2212366591 Ry 881 energy new = -29.2216270543 Ry 882 883 CASE: energy _new < energy _old 884 885 886 WARNING: bfgs curvature condition failed, Theta= 0.856 887 new trust radius = 0.0378032017 bohr 888 new conv_thr = 0.0000000390 Ry 889 890 891ATOMIC_POSITIONS (alat) 892Al 0.500000000 0.500000000 -2.102239354 893Al 0.000000000 0.000000000 -1.408503842 894Al 0.500000000 0.500000000 -0.701242309 895Al 0.000000000 0.000000000 0.000000000 896Al 0.500000000 0.500000000 0.701242309 897Al 0.000000000 0.000000000 1.408503842 898Al 0.500000000 0.500000000 2.102239354 899 900 901 902 Writing output data file Al.save 903 Check: negative starting charge= -0.000293 904 NEW-OLD atomic charge density approx. for the potential 905 Check: negative starting charge= -0.000293 906 907 negative rho (up, down): 3.024E-05 0.000E+00 908 909 total cpu time spent up to now is 1.9 secs 910 911 per-process dynamical memory: 5.6 Mb 912 913 Self-consistent Calculation 914 915 iteration # 1 ecut= 12.00 Ry beta=0.30 916 Davidson diagonalization with overlap 917 ethr = 1.00E-06, avg # of iterations = 4.0 918 919 negative rho (up, down): 1.390E-05 0.000E+00 920 921 total cpu time spent up to now is 2.0 secs 922 923 total energy = -29.22196613 Ry 924 Harris-Foulkes estimate = -29.22217791 Ry 925 estimated scf accuracy < 0.00044838 Ry 926 927 iteration # 2 ecut= 12.00 Ry beta=0.30 928 Davidson diagonalization with overlap 929 ethr = 2.14E-06, avg # of iterations = 3.3 930 931 negative rho (up, down): 1.245E-05 0.000E+00 932 933 total cpu time spent up to now is 2.0 secs 934 935 total energy = -29.22154728 Ry 936 Harris-Foulkes estimate = -29.22272385 Ry 937 estimated scf accuracy < 0.01469575 Ry 938 939 iteration # 3 ecut= 12.00 Ry beta=0.30 940 Davidson diagonalization with overlap 941 ethr = 2.14E-06, avg # of iterations = 3.0 942 943 negative rho (up, down): 7.977E-06 0.000E+00 944 945 total cpu time spent up to now is 2.0 secs 946 947 total energy = -29.22214117 Ry 948 Harris-Foulkes estimate = -29.22216145 Ry 949 estimated scf accuracy < 0.00013411 Ry 950 951 iteration # 4 ecut= 12.00 Ry beta=0.30 952 Davidson diagonalization with overlap 953 ethr = 6.39E-07, avg # of iterations = 1.3 954 955 negative rho (up, down): 4.506E-08 0.000E+00 956 957 total cpu time spent up to now is 2.1 secs 958 959 total energy = -29.22215178 Ry 960 Harris-Foulkes estimate = -29.22215100 Ry 961 estimated scf accuracy < 0.00000528 Ry 962 963 iteration # 5 ecut= 12.00 Ry beta=0.30 964 Davidson diagonalization with overlap 965 ethr = 2.51E-08, avg # of iterations = 2.7 966 967 total cpu time spent up to now is 2.1 secs 968 969 total energy = -29.22215263 Ry 970 Harris-Foulkes estimate = -29.22215250 Ry 971 estimated scf accuracy < 0.00000190 Ry 972 973 iteration # 6 ecut= 12.00 Ry beta=0.30 974 Davidson diagonalization with overlap 975 ethr = 9.05E-09, avg # of iterations = 1.3 976 977 total cpu time spent up to now is 2.1 secs 978 979 total energy = -29.22215277 Ry 980 Harris-Foulkes estimate = -29.22215271 Ry 981 estimated scf accuracy < 0.00000016 Ry 982 983 iteration # 7 ecut= 12.00 Ry beta=0.30 984 Davidson diagonalization with overlap 985 ethr = 7.80E-10, avg # of iterations = 2.7 986 987 total cpu time spent up to now is 2.2 secs 988 989 total energy = -29.22215278 Ry 990 Harris-Foulkes estimate = -29.22215280 Ry 991 estimated scf accuracy < 0.00000015 Ry 992 993 iteration # 8 ecut= 12.00 Ry beta=0.30 994 Davidson diagonalization with overlap 995 ethr = 7.28E-10, avg # of iterations = 1.7 996 997 total cpu time spent up to now is 2.2 secs 998 999 End of self-consistent calculation 1000 1001 k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): 1002 1003 -7.1707 -6.6513 -5.8171 -4.6340 -3.1734 -1.4563 0.5356 1.8128 1004 4.4200 5.4292 5.8931 6.2641 6.6414 7.1646 7.5292 1005 1006 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): 1007 1008 -4.8471 -4.3355 -3.5166 -2.3550 -0.9242 -0.3470 0.1263 0.7959 1009 0.9405 2.0628 2.7396 3.4968 3.9108 5.1645 6.5637 1010 1011 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): 1012 1013 -2.5800 -2.0804 -1.2773 -0.1372 1.2379 1.2632 1.6991 2.4404 1014 2.6275 2.7656 3.3887 3.5194 4.0341 4.8829 4.9552 1015 1016 the Fermi energy is 3.4350 ev 1017 1018! total energy = -29.22215278 Ry 1019 Harris-Foulkes estimate = -29.22215280 Ry 1020 estimated scf accuracy < 0.00000003 Ry 1021 1022 The total energy is the sum of the following terms: 1023 1024 one-electron contribution = -186.71527104 Ry 1025 hartree contribution = 100.06311516 Ry 1026 xc contribution = -11.23187339 Ry 1027 ewald contribution = 68.66133425 Ry 1028 smearing contrib. (-TS) = 0.00054225 Ry 1029 1030 convergence has been achieved in 8 iterations 1031 1032 Forces acting on atoms (Cartesian axes, Ry/au): 1033 1034 atom 1 type 1 force = 0.00000000 0.00000000 0.00570230 1035 atom 2 type 1 force = 0.00000000 0.00000000 0.00008761 1036 atom 3 type 1 force = 0.00000000 0.00000000 0.00299257 1037 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 1038 atom 5 type 1 force = 0.00000000 0.00000000 -0.00299257 1039 atom 6 type 1 force = 0.00000000 0.00000000 -0.00008761 1040 atom 7 type 1 force = 0.00000000 0.00000000 -0.00570230 1041 1042 Total force = 0.009108 Total SCF correction = 0.000285 1043 1044 number of scf cycles = 6 1045 number of bfgs steps = 5 1046 1047 energy old = -29.2216270543 Ry 1048 energy new = -29.2221527774 Ry 1049 1050 CASE: energy _new < energy _old 1051 1052 new trust radius = 0.0567048025 bohr 1053 new conv_thr = 0.0000000526 Ry 1054 1055 1056ATOMIC_POSITIONS (alat) 1057Al 0.500000000 0.500000000 -2.091546992 1058Al 0.000000000 0.000000000 -1.401344580 1059Al 0.500000000 0.500000000 -0.697568653 1060Al 0.000000000 0.000000000 0.000000000 1061Al 0.500000000 0.500000000 0.697568653 1062Al 0.000000000 0.000000000 1.401344580 1063Al 0.500000000 0.500000000 2.091546992 1064 1065 1066 1067 Writing output data file Al.save 1068 Check: negative starting charge= -0.000293 1069 NEW-OLD atomic charge density approx. for the potential 1070 Check: negative starting charge= -0.000290 1071 1072 negative rho (up, down): 6.976E-05 0.000E+00 1073 1074 total cpu time spent up to now is 2.3 secs 1075 1076 per-process dynamical memory: 5.6 Mb 1077 1078 Self-consistent Calculation 1079 1080 iteration # 1 ecut= 12.00 Ry beta=0.30 1081 Davidson diagonalization with overlap 1082 ethr = 1.00E-06, avg # of iterations = 4.7 1083 1084 negative rho (up, down): 3.562E-05 0.000E+00 1085 1086 total cpu time spent up to now is 2.4 secs 1087 1088 total energy = -29.22228713 Ry 1089 Harris-Foulkes estimate = -29.22289252 Ry 1090 estimated scf accuracy < 0.00126576 Ry 1091 1092 iteration # 2 ecut= 12.00 Ry beta=0.30 1093 Davidson diagonalization with overlap 1094 ethr = 6.03E-06, avg # of iterations = 3.3 1095 1096 negative rho (up, down): 3.251E-05 0.000E+00 1097 1098 total cpu time spent up to now is 2.4 secs 1099 1100 total energy = -29.22097993 Ry 1101 Harris-Foulkes estimate = -29.22465964 Ry 1102 estimated scf accuracy < 0.04715971 Ry 1103 1104 iteration # 3 ecut= 12.00 Ry beta=0.30 1105 Davidson diagonalization with overlap 1106 ethr = 6.03E-06, avg # of iterations = 3.3 1107 1108 negative rho (up, down): 2.321E-05 0.000E+00 1109 1110 total cpu time spent up to now is 2.4 secs 1111 1112 total energy = -29.22281603 Ry 1113 Harris-Foulkes estimate = -29.22284044 Ry 1114 estimated scf accuracy < 0.00013971 Ry 1115 1116 iteration # 4 ecut= 12.00 Ry beta=0.30 1117 Davidson diagonalization with overlap 1118 ethr = 6.65E-07, avg # of iterations = 1.7 1119 1120 negative rho (up, down): 1.334E-06 0.000E+00 1121 1122 total cpu time spent up to now is 2.5 secs 1123 1124 total energy = -29.22283053 Ry 1125 Harris-Foulkes estimate = -29.22282910 Ry 1126 estimated scf accuracy < 0.00001252 Ry 1127 1128 iteration # 5 ecut= 12.00 Ry beta=0.30 1129 Davidson diagonalization with overlap 1130 ethr = 5.96E-08, avg # of iterations = 2.3 1131 1132 total cpu time spent up to now is 2.5 secs 1133 1134 total energy = -29.22283206 Ry 1135 Harris-Foulkes estimate = -29.22283169 Ry 1136 estimated scf accuracy < 0.00000194 Ry 1137 1138 iteration # 6 ecut= 12.00 Ry beta=0.30 1139 Davidson diagonalization with overlap 1140 ethr = 9.25E-09, avg # of iterations = 1.7 1141 1142 total cpu time spent up to now is 2.5 secs 1143 1144 total energy = -29.22283232 Ry 1145 Harris-Foulkes estimate = -29.22283221 Ry 1146 estimated scf accuracy < 0.00000018 Ry 1147 1148 iteration # 7 ecut= 12.00 Ry beta=0.30 1149 Davidson diagonalization with overlap 1150 ethr = 8.38E-10, avg # of iterations = 2.7 1151 1152 total cpu time spent up to now is 2.6 secs 1153 1154 total energy = -29.22283234 Ry 1155 Harris-Foulkes estimate = -29.22283235 Ry 1156 estimated scf accuracy < 0.00000013 Ry 1157 1158 iteration # 8 ecut= 12.00 Ry beta=0.30 1159 Davidson diagonalization with overlap 1160 ethr = 6.07E-10, avg # of iterations = 2.3 1161 1162 total cpu time spent up to now is 2.6 secs 1163 1164 total energy = -29.22283235 Ry 1165 Harris-Foulkes estimate = -29.22283237 Ry 1166 estimated scf accuracy < 0.00000010 Ry 1167 1168 iteration # 9 ecut= 12.00 Ry beta=0.30 1169 Davidson diagonalization with overlap 1170 ethr = 4.72E-10, avg # of iterations = 1.3 1171 1172 total cpu time spent up to now is 2.6 secs 1173 1174 End of self-consistent calculation 1175 1176 k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): 1177 1178 -7.2177 -6.6900 -5.8488 -4.6532 -3.1787 -1.4483 0.5559 1.8344 1179 4.4607 5.3796 5.8510 6.2931 6.6053 7.1301 7.5510 1180 1181 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): 1182 1183 -4.8940 -4.3742 -3.5487 -2.3751 -0.9317 -0.3939 0.0865 0.8031 1184 0.9081 2.0416 2.7573 3.4911 3.9295 5.1713 6.6023 1185 1186 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): 1187 1188 -2.6272 -2.1197 -1.3101 -0.1584 1.1894 1.2536 1.6581 2.4051 1189 2.5801 2.7490 3.3726 3.4954 4.0044 4.8724 4.9739 1190 1191 the Fermi energy is 3.4288 ev 1192 1193! total energy = -29.22283236 Ry 1194 Harris-Foulkes estimate = -29.22283236 Ry 1195 estimated scf accuracy < 5.2E-10 Ry 1196 1197 The total energy is the sum of the following terms: 1198 1199 one-electron contribution = -189.94499590 Ry 1200 hartree contribution = 101.67074903 Ry 1201 xc contribution = -11.24692627 Ry 1202 ewald contribution = 70.29800786 Ry 1203 smearing contrib. (-TS) = 0.00033293 Ry 1204 1205 convergence has been achieved in 9 iterations 1206 1207 Forces acting on atoms (Cartesian axes, Ry/au): 1208 1209 atom 1 type 1 force = 0.00000000 0.00000000 0.00423148 1210 atom 2 type 1 force = 0.00000000 0.00000000 0.00014452 1211 atom 3 type 1 force = 0.00000000 0.00000000 0.00245311 1212 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 1213 atom 5 type 1 force = 0.00000000 0.00000000 -0.00245311 1214 atom 6 type 1 force = 0.00000000 0.00000000 -0.00014452 1215 atom 7 type 1 force = 0.00000000 0.00000000 -0.00423148 1216 1217 Total force = 0.006920 Total SCF correction = 0.000021 1218 1219 number of scf cycles = 7 1220 number of bfgs steps = 6 1221 1222 energy old = -29.2221527774 Ry 1223 energy new = -29.2228323592 Ry 1224 1225 CASE: energy _new < energy _old 1226 1227 new trust radius = 0.0850572038 bohr 1228 new conv_thr = 0.0000000423 Ry 1229 1230 1231ATOMIC_POSITIONS (alat) 1232Al 0.499999999 0.499999999 -2.075508450 1233Al 0.000000000 0.000000000 -1.390020442 1234Al 0.499999999 0.499999999 -0.691185344 1235Al 0.000000000 0.000000000 0.000000000 1236Al 0.499999999 0.499999999 0.691185344 1237Al 0.000000000 0.000000000 1.390020442 1238Al 0.499999999 0.499999999 2.075508450 1239 1240 1241 1242 Writing output data file Al.save 1243 Check: negative starting charge= -0.000290 1244 NEW-OLD atomic charge density approx. for the potential 1245 Check: negative starting charge= -0.000293 1246 1247 negative rho (up, down): 1.570E-04 0.000E+00 1248 1249 total cpu time spent up to now is 2.7 secs 1250 1251 per-process dynamical memory: 5.6 Mb 1252 1253 Self-consistent Calculation 1254 1255 iteration # 1 ecut= 12.00 Ry beta=0.30 1256 Davidson diagonalization with overlap 1257 ethr = 1.00E-06, avg # of iterations = 5.7 1258 1259 negative rho (up, down): 8.853E-05 0.000E+00 1260 1261 total cpu time spent up to now is 2.8 secs 1262 1263 total energy = -29.22238223 Ry 1264 Harris-Foulkes estimate = -29.22362887 Ry 1265 estimated scf accuracy < 0.00262086 Ry 1266 1267 iteration # 2 ecut= 12.00 Ry beta=0.30 1268 Davidson diagonalization with overlap 1269 ethr = 1.25E-05, avg # of iterations = 3.3 1270 1271 negative rho (up, down): 8.193E-05 0.000E+00 1272 1273 total cpu time spent up to now is 2.8 secs 1274 1275 total energy = -29.21973765 Ry 1276 Harris-Foulkes estimate = -29.22723798 Ry 1277 estimated scf accuracy < 0.09487948 Ry 1278 1279 iteration # 3 ecut= 12.00 Ry beta=0.30 1280 Davidson diagonalization with overlap 1281 ethr = 1.25E-05, avg # of iterations = 3.3 1282 1283 negative rho (up, down): 5.909E-05 0.000E+00 1284 1285 total cpu time spent up to now is 2.9 secs 1286 1287 total energy = -29.22347707 Ry 1288 Harris-Foulkes estimate = -29.22351832 Ry 1289 estimated scf accuracy < 0.00023194 Ry 1290 1291 iteration # 4 ecut= 12.00 Ry beta=0.30 1292 Davidson diagonalization with overlap 1293 ethr = 1.10E-06, avg # of iterations = 1.7 1294 1295 negative rho (up, down): 5.471E-06 0.000E+00 1296 1297 total cpu time spent up to now is 2.9 secs 1298 1299 total energy = -29.22350318 Ry 1300 Harris-Foulkes estimate = -29.22350026 Ry 1301 estimated scf accuracy < 0.00002947 Ry 1302 1303 iteration # 5 ecut= 12.00 Ry beta=0.30 1304 Davidson diagonalization with overlap 1305 ethr = 1.40E-07, avg # of iterations = 2.7 1306 1307 negative rho (up, down): 2.275E-08 0.000E+00 1308 1309 total cpu time spent up to now is 3.0 secs 1310 1311 total energy = -29.22350641 Ry 1312 Harris-Foulkes estimate = -29.22350567 Ry 1313 estimated scf accuracy < 0.00000350 Ry 1314 1315 iteration # 6 ecut= 12.00 Ry beta=0.30 1316 Davidson diagonalization with overlap 1317 ethr = 1.67E-08, avg # of iterations = 2.0 1318 1319 total cpu time spent up to now is 3.1 secs 1320 1321 total energy = -29.22350699 Ry 1322 Harris-Foulkes estimate = -29.22350681 Ry 1323 estimated scf accuracy < 0.00000038 Ry 1324 1325 iteration # 7 ecut= 12.00 Ry beta=0.30 1326 Davidson diagonalization with overlap 1327 ethr = 1.82E-09, avg # of iterations = 2.3 1328 1329 total cpu time spent up to now is 3.1 secs 1330 1331 total energy = -29.22350704 Ry 1332 Harris-Foulkes estimate = -29.22350704 Ry 1333 estimated scf accuracy < 0.00000012 Ry 1334 1335 iteration # 8 ecut= 12.00 Ry beta=0.30 1336 Davidson diagonalization with overlap 1337 ethr = 5.59E-10, avg # of iterations = 2.3 1338 1339 total cpu time spent up to now is 3.2 secs 1340 1341 total energy = -29.22350705 Ry 1342 Harris-Foulkes estimate = -29.22350707 Ry 1343 estimated scf accuracy < 0.00000010 Ry 1344 1345 iteration # 9 ecut= 12.00 Ry beta=0.30 1346 Davidson diagonalization with overlap 1347 ethr = 4.84E-10, avg # of iterations = 1.3 1348 1349 total cpu time spent up to now is 3.2 secs 1350 1351 End of self-consistent calculation 1352 1353 k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): 1354 1355 -7.2926 -6.7463 -5.8969 -4.6821 -3.1862 -1.4371 0.5857 1.8672 1356 4.5216 5.3002 5.7898 6.3339 6.5504 7.0740 7.5851 1357 1358 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): 1359 1360 -4.9688 -4.4308 -3.5974 -2.4055 -0.9432 -0.4684 0.0285 0.8132 1361 0.8591 2.0096 2.7832 3.4831 3.9577 5.1804 6.6596 1362 1363 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): 1364 1365 -2.7026 -2.1771 -1.3601 -0.1906 1.1119 1.2391 1.5984 2.3515 1366 2.5046 2.7207 3.3528 3.4591 3.9594 4.8573 5.0017 1367 1368 the Fermi energy is 3.4209 ev 1369 1370! total energy = -29.22350706 Ry 1371 Harris-Foulkes estimate = -29.22350706 Ry 1372 estimated scf accuracy < 1.9E-09 Ry 1373 1374 The total energy is the sum of the following terms: 1375 1376 one-electron contribution = -194.97086622 Ry 1377 hartree contribution = 104.17135302 Ry 1378 xc contribution = -11.26974960 Ry 1379 ewald contribution = 72.84593142 Ry 1380 smearing contrib. (-TS) = -0.00017569 Ry 1381 1382 convergence has been achieved in 9 iterations 1383 1384 Forces acting on atoms (Cartesian axes, Ry/au): 1385 1386 atom 1 type 1 force = 0.00000000 0.00000000 0.00209374 1387 atom 2 type 1 force = 0.00000000 0.00000000 0.00002575 1388 atom 3 type 1 force = 0.00000000 0.00000000 0.00117373 1389 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 1390 atom 5 type 1 force = 0.00000000 0.00000000 -0.00117373 1391 atom 6 type 1 force = 0.00000000 0.00000000 -0.00002575 1392 atom 7 type 1 force = 0.00000000 0.00000000 -0.00209374 1393 1394 Total force = 0.003395 Total SCF correction = 0.000065 1395 1396 number of scf cycles = 8 1397 number of bfgs steps = 7 1398 1399 energy old = -29.2228323592 Ry 1400 energy new = -29.2235070621 Ry 1401 1402 CASE: energy _new < energy _old 1403 1404 new trust radius = 0.0830569010 bohr 1405 new conv_thr = 0.0000000209 Ry 1406 1407 1408ATOMIC_POSITIONS (alat) 1409Al 0.499999999 0.499999999 -2.059847088 1410Al 0.000000000 0.000000000 -1.379193823 1411Al 0.499999999 0.499999999 -0.685216254 1412Al 0.000000000 0.000000000 0.000000000 1413Al 0.499999999 0.499999999 0.685216254 1414Al 0.000000000 0.000000000 1.379193823 1415Al 0.499999999 0.499999999 2.059847088 1416 1417 1418 1419 Writing output data file Al.save 1420 Check: negative starting charge= -0.000293 1421 NEW-OLD atomic charge density approx. for the potential 1422 Check: negative starting charge= -0.000290 1423 1424 negative rho (up, down): 1.579E-04 0.000E+00 1425 1426 total cpu time spent up to now is 3.3 secs 1427 1428 per-process dynamical memory: 5.6 Mb 1429 1430 Self-consistent Calculation 1431 1432 iteration # 1 ecut= 12.00 Ry beta=0.30 1433 Davidson diagonalization with overlap 1434 ethr = 1.00E-06, avg # of iterations = 5.7 1435 1436 negative rho (up, down): 8.651E-05 0.000E+00 1437 1438 total cpu time spent up to now is 3.4 secs 1439 1440 total energy = -29.22275970 Ry 1441 Harris-Foulkes estimate = -29.22380839 Ry 1442 estimated scf accuracy < 0.00221944 Ry 1443 1444 iteration # 2 ecut= 12.00 Ry beta=0.30 1445 Davidson diagonalization with overlap 1446 ethr = 1.06E-05, avg # of iterations = 3.3 1447 1448 negative rho (up, down): 8.004E-05 0.000E+00 1449 1450 total cpu time spent up to now is 3.4 secs 1451 1452 total energy = -29.22066716 Ry 1453 Harris-Foulkes estimate = -29.22668188 Ry 1454 estimated scf accuracy < 0.07401113 Ry 1455 1456 iteration # 3 ecut= 12.00 Ry beta=0.30 1457 Davidson diagonalization with overlap 1458 ethr = 1.06E-05, avg # of iterations = 3.0 1459 1460 negative rho (up, down): 5.895E-05 0.000E+00 1461 1462 total cpu time spent up to now is 3.5 secs 1463 1464 total energy = -29.22367090 Ry 1465 Harris-Foulkes estimate = -29.22371160 Ry 1466 estimated scf accuracy < 0.00023410 Ry 1467 1468 iteration # 4 ecut= 12.00 Ry beta=0.30 1469 Davidson diagonalization with overlap 1470 ethr = 1.11E-06, avg # of iterations = 1.7 1471 1472 negative rho (up, down): 7.117E-06 0.000E+00 1473 1474 total cpu time spent up to now is 3.5 secs 1475 1476 total energy = -29.22369638 Ry 1477 Harris-Foulkes estimate = -29.22369339 Ry 1478 estimated scf accuracy < 0.00002741 Ry 1479 1480 iteration # 5 ecut= 12.00 Ry beta=0.30 1481 Davidson diagonalization with overlap 1482 ethr = 1.31E-07, avg # of iterations = 2.7 1483 1484 negative rho (up, down): 2.758E-08 0.000E+00 1485 1486 total cpu time spent up to now is 3.5 secs 1487 1488 total energy = -29.22369930 Ry 1489 Harris-Foulkes estimate = -29.22369867 Ry 1490 estimated scf accuracy < 0.00000340 Ry 1491 1492 iteration # 6 ecut= 12.00 Ry beta=0.30 1493 Davidson diagonalization with overlap 1494 ethr = 1.62E-08, avg # of iterations = 2.0 1495 1496 total cpu time spent up to now is 3.6 secs 1497 1498 total energy = -29.22369986 Ry 1499 Harris-Foulkes estimate = -29.22369966 Ry 1500 estimated scf accuracy < 0.00000035 Ry 1501 1502 iteration # 7 ecut= 12.00 Ry beta=0.30 1503 Davidson diagonalization with overlap 1504 ethr = 1.66E-09, avg # of iterations = 2.3 1505 1506 total cpu time spent up to now is 3.6 secs 1507 1508 total energy = -29.22369991 Ry 1509 Harris-Foulkes estimate = -29.22369991 Ry 1510 estimated scf accuracy < 0.00000016 Ry 1511 1512 iteration # 8 ecut= 12.00 Ry beta=0.30 1513 Davidson diagonalization with overlap 1514 ethr = 7.75E-10, avg # of iterations = 2.0 1515 1516 total cpu time spent up to now is 3.6 secs 1517 1518 total energy = -29.22369993 Ry 1519 Harris-Foulkes estimate = -29.22369994 Ry 1520 estimated scf accuracy < 0.00000011 Ry 1521 1522 iteration # 9 ecut= 12.00 Ry beta=0.30 1523 Davidson diagonalization with overlap 1524 ethr = 5.01E-10, avg # of iterations = 1.3 1525 1526 total cpu time spent up to now is 3.7 secs 1527 1528 End of self-consistent calculation 1529 1530 k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): 1531 1532 -7.3667 -6.8032 -5.9448 -4.7108 -3.1935 -1.4254 0.6148 1.9002 1533 4.5790 5.2216 5.7280 6.3697 6.4956 7.0197 7.6170 1534 1535 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): 1536 1537 -5.0427 -4.4880 -3.6460 -2.4356 -0.9552 -0.5416 -0.0299 0.8103 1538 0.8237 1.9780 2.8083 3.4756 3.9860 5.1899 6.7127 1539 1540 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): 1541 1542 -2.7773 -2.2349 -1.4099 -0.2225 1.0353 1.2243 1.5381 2.2979 1543 2.4299 2.6888 3.3368 3.4229 3.9145 4.8422 5.0288 1544 1545 the Fermi energy is 3.4144 ev 1546 1547! total energy = -29.22369993 Ry 1548 Harris-Foulkes estimate = -29.22369994 Ry 1549 estimated scf accuracy < 2.0E-09 Ry 1550 1551 The total energy is the sum of the following terms: 1552 1553 one-electron contribution = -199.88629239 Ry 1554 hartree contribution = 106.61671832 Ry 1555 xc contribution = -11.29231441 Ry 1556 ewald contribution = 75.33911247 Ry 1557 smearing contrib. (-TS) = -0.00092392 Ry 1558 1559 convergence has been achieved in 9 iterations 1560 1561 Forces acting on atoms (Cartesian axes, Ry/au): 1562 1563 atom 1 type 1 force = 0.00000000 0.00000000 -0.00018621 1564 atom 2 type 1 force = 0.00000000 0.00000000 -0.00009324 1565 atom 3 type 1 force = 0.00000000 0.00000000 -0.00006933 1566 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 1567 atom 5 type 1 force = 0.00000000 0.00000000 0.00006933 1568 atom 6 type 1 force = 0.00000000 0.00000000 0.00009324 1569 atom 7 type 1 force = 0.00000000 0.00000000 0.00018621 1570 1571 Total force = 0.000310 Total SCF correction = 0.000071 1572 SCF correction compared to forces is large: reduce conv_thr to get better values 1573 1574 number of scf cycles = 9 1575 number of bfgs steps = 8 1576 1577 energy old = -29.2235070621 Ry 1578 energy new = -29.2236999342 Ry 1579 1580 CASE: energy _new < energy _old 1581 1582 new trust radius = 0.0081653536 bohr 1583 new conv_thr = 0.0000000100 Ry 1584 1585 1586ATOMIC_POSITIONS (alat) 1587Al 0.499999999 0.499999999 -2.061386762 1588Al 0.000000000 0.000000000 -1.380345948 1589Al 0.499999999 0.499999999 -0.685773110 1590Al 0.000000000 0.000000000 0.000000000 1591Al 0.499999999 0.499999999 0.685773110 1592Al 0.000000000 0.000000000 1.380345948 1593Al 0.499999999 0.499999999 2.061386762 1594 1595 1596 1597 Writing output data file Al.save 1598 Check: negative starting charge= -0.000290 1599 NEW-OLD atomic charge density approx. for the potential 1600 Check: negative starting charge= -0.000292 1601 1602 negative rho (up, down): 4.237E-07 0.000E+00 1603 1604 total cpu time spent up to now is 3.8 secs 1605 1606 per-process dynamical memory: 5.6 Mb 1607 1608 Self-consistent Calculation 1609 1610 iteration # 1 ecut= 12.00 Ry beta=0.30 1611 Davidson diagonalization with overlap 1612 ethr = 1.00E-06, avg # of iterations = 2.7 1613 1614 negative rho (up, down): 2.483E-08 0.000E+00 1615 1616 total cpu time spent up to now is 3.8 secs 1617 1618 total energy = -29.22369178 Ry 1619 Harris-Foulkes estimate = -29.22370298 Ry 1620 estimated scf accuracy < 0.00002369 Ry 1621 1622 iteration # 2 ecut= 12.00 Ry beta=0.30 1623 Davidson diagonalization with overlap 1624 ethr = 1.13E-07, avg # of iterations = 3.0 1625 1626 negative rho (up, down): 1.584E-08 0.000E+00 1627 1628 total cpu time spent up to now is 3.9 secs 1629 1630 total energy = -29.22367015 Ry 1631 Harris-Foulkes estimate = -29.22373261 Ry 1632 estimated scf accuracy < 0.00074529 Ry 1633 1634 iteration # 3 ecut= 12.00 Ry beta=0.30 1635 Davidson diagonalization with overlap 1636 ethr = 1.13E-07, avg # of iterations = 2.7 1637 1638 total cpu time spent up to now is 3.9 secs 1639 1640 total energy = -29.22370182 Ry 1641 Harris-Foulkes estimate = -29.22370218 Ry 1642 estimated scf accuracy < 0.00000309 Ry 1643 1644 iteration # 4 ecut= 12.00 Ry beta=0.30 1645 Davidson diagonalization with overlap 1646 ethr = 1.47E-08, avg # of iterations = 1.3 1647 1648 total cpu time spent up to now is 4.0 secs 1649 1650 total energy = -29.22370205 Ry 1651 Harris-Foulkes estimate = -29.22370203 Ry 1652 estimated scf accuracy < 0.00000040 Ry 1653 1654 iteration # 5 ecut= 12.00 Ry beta=0.30 1655 Davidson diagonalization with overlap 1656 ethr = 1.92E-09, avg # of iterations = 2.7 1657 1658 total cpu time spent up to now is 4.0 secs 1659 1660 total energy = -29.22370210 Ry 1661 Harris-Foulkes estimate = -29.22370211 Ry 1662 estimated scf accuracy < 0.00000031 Ry 1663 1664 iteration # 6 ecut= 12.00 Ry beta=0.30 1665 Davidson diagonalization with overlap 1666 ethr = 1.47E-09, avg # of iterations = 1.0 1667 1668 total cpu time spent up to now is 4.0 secs 1669 1670 total energy = -29.22370211 Ry 1671 Harris-Foulkes estimate = -29.22370211 Ry 1672 estimated scf accuracy < 0.00000004 Ry 1673 1674 iteration # 7 ecut= 12.00 Ry beta=0.30 1675 Davidson diagonalization with overlap 1676 ethr = 1.79E-10, avg # of iterations = 2.3 1677 1678 total cpu time spent up to now is 4.1 secs 1679 1680 total energy = -29.22370211 Ry 1681 Harris-Foulkes estimate = -29.22370211 Ry 1682 estimated scf accuracy < 0.00000002 Ry 1683 1684 iteration # 8 ecut= 12.00 Ry beta=0.30 1685 Davidson diagonalization with overlap 1686 ethr = 1.16E-10, avg # of iterations = 1.7 1687 1688 total cpu time spent up to now is 4.1 secs 1689 1690 End of self-consistent calculation 1691 1692 k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): 1693 1694 -7.3592 -6.7975 -5.9405 -4.7082 -3.1926 -1.4266 0.6119 1.8969 1695 4.5734 5.2295 5.7342 6.3663 6.5004 7.0251 7.6136 1696 1697 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): 1698 1699 -5.0353 -4.4822 -3.6416 -2.4329 -0.9538 -0.5343 -0.0241 0.8147 1700 0.8226 1.9808 2.8059 3.4765 3.9831 5.1889 6.7075 1701 1702 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): 1703 1704 -2.7698 -2.2291 -1.4054 -0.2196 1.0430 1.2259 1.5442 2.3026 1705 2.4374 2.6922 3.3382 3.4263 3.9185 4.8440 5.0261 1706 1707 the Fermi energy is 3.4149 ev 1708 1709! total energy = -29.22370211 Ry 1710 Harris-Foulkes estimate = -29.22370211 Ry 1711 estimated scf accuracy < 6.7E-10 Ry 1712 1713 The total energy is the sum of the following terms: 1714 1715 one-electron contribution = -199.39059205 Ry 1716 hartree contribution = 106.37002365 Ry 1717 xc contribution = -11.29008604 Ry 1718 ewald contribution = 75.08780056 Ry 1719 smearing contrib. (-TS) = -0.00084824 Ry 1720 1721 convergence has been achieved in 8 iterations 1722 1723 Forces acting on atoms (Cartesian axes, Ry/au): 1724 1725 atom 1 type 1 force = 0.00000000 0.00000000 0.00001472 1726 atom 2 type 1 force = 0.00000000 0.00000000 -0.00000838 1727 atom 3 type 1 force = 0.00000000 0.00000000 0.00000965 1728 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 1729 atom 5 type 1 force = 0.00000000 0.00000000 -0.00000965 1730 atom 6 type 1 force = 0.00000000 0.00000000 0.00000838 1731 atom 7 type 1 force = 0.00000000 0.00000000 -0.00001472 1732 1733 Total force = 0.000028 Total SCF correction = 0.000039 1734 SCF correction compared to forces is large: reduce conv_thr to get better values 1735 1736 bfgs converged in 10 scf cycles and 9 bfgs steps 1737 (criteria: energy < 1.0E-04, force < 1.0E-03) 1738 1739 End of BFGS Geometry Optimization 1740 1741 Final energy = -29.2237021136 Ry 1742Begin final coordinates 1743 1744ATOMIC_POSITIONS (alat) 1745Al 0.499999999 0.499999999 -2.061386762 1746Al 0.000000000 0.000000000 -1.380345948 1747Al 0.499999999 0.499999999 -0.685773110 1748Al 0.000000000 0.000000000 0.000000000 1749Al 0.499999999 0.499999999 0.685773110 1750Al 0.000000000 0.000000000 1.380345948 1751Al 0.499999999 0.499999999 2.061386762 1752End final coordinates 1753 1754 1755 1756 Writing output data file Al.save 1757 1758 init_run : 0.03s CPU 0.03s WALL ( 1 calls) 1759 electrons : 2.67s CPU 3.13s WALL ( 10 calls) 1760 update_pot : 0.08s CPU 0.08s WALL ( 9 calls) 1761 forces : 0.09s CPU 0.10s WALL ( 10 calls) 1762 1763 Called by init_run: 1764 wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) 1765 potinit : 0.00s CPU 0.00s WALL ( 1 calls) 1766 1767 Called by electrons: 1768 c_bands : 2.33s CPU 2.72s WALL ( 81 calls) 1769 sum_band : 0.19s CPU 0.24s WALL ( 81 calls) 1770 v_of_rho : 0.05s CPU 0.06s WALL ( 91 calls) 1771 mix_rho : 0.04s CPU 0.04s WALL ( 81 calls) 1772 1773 Called by c_bands: 1774 init_us_2 : 0.03s CPU 0.04s WALL ( 519 calls) 1775 cegterg : 2.27s CPU 2.64s WALL ( 243 calls) 1776 1777 Called by sum_band: 1778 1779 Called by *egterg: 1780 h_psi : 1.06s CPU 1.28s WALL ( 858 calls) 1781 g_psi : 0.00s CPU 0.01s WALL ( 612 calls) 1782 cdiaghg : 0.51s CPU 0.57s WALL ( 828 calls) 1783 1784 Called by h_psi: 1785 h_psi:pot : 1.05s CPU 1.26s WALL ( 858 calls) 1786 h_psi:calbec : 0.21s CPU 0.25s WALL ( 858 calls) 1787 vloc_psi : 0.71s CPU 0.84s WALL ( 858 calls) 1788 add_vuspsi : 0.13s CPU 0.17s WALL ( 858 calls) 1789 1790 General routines 1791 calbec : 0.24s CPU 0.29s WALL ( 978 calls) 1792 fft : 0.03s CPU 0.02s WALL ( 383 calls) 1793 fftw : 0.72s CPU 0.87s WALL ( 22027 calls) 1794 davcio : 0.00s CPU 0.00s WALL ( 3 calls) 1795 1796 Parallel routines 1797 fft_scatter : 0.28s CPU 0.43s WALL ( 22410 calls) 1798 1799 PWSCF : 3.71s CPU 4.23s WALL 1800 1801 1802 This run was terminated on: 13:37:24 6Dec2016 1803 1804=------------------------------------------------------------------------------= 1805 JOB DONE. 1806=------------------------------------------------------------------------------= 1807