1 2 Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:15:22 3 4 This program is part of the open-source Quantum ESPRESSO suite 5 for quantum simulation of materials; please cite 6 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); 7 URL http://www.quantum-espresso.org", 8 in publications or presentations arising from this work. More details at 9 http://www.quantum-espresso.org/quote 10 11 Serial version 12 Reading input from relax2-bfgs_ndim3.in 13 14 Current dimensions of program PWSCF are: 15 Max number of different atomic species (ntypx) = 10 16 Max number of k-points (npk) = 40000 17 Max angular momentum in pseudopotentials (lmaxx) = 3 18 19 G-vector sticks info 20 -------------------- 21 sticks: dense smooth PW G-vecs: dense smooth PW 22 Sum 109 109 37 6689 6689 1411 23 24 25 26 bravais-lattice index = 6 27 lattice parameter (alat) = 5.3033 a.u. 28 unit-cell volume = 1193.2421 (a.u.)^3 29 number of atoms/cell = 7 30 number of atomic types = 1 31 number of electrons = 21.00 32 number of Kohn-Sham states= 15 33 kinetic-energy cutoff = 12.0000 Ry 34 charge density cutoff = 48.0000 Ry 35 convergence threshold = 1.0E-06 36 mixing beta = 0.3000 37 number of iterations used = 8 plain mixing 38 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) 39 nstep = 50 40 41 42 celldm(1)= 5.303300 celldm(2)= 0.000000 celldm(3)= 8.000000 43 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 44 45 crystal axes: (cart. coord. in units of alat) 46 a(1) = ( 1.000000 0.000000 0.000000 ) 47 a(2) = ( 0.000000 1.000000 0.000000 ) 48 a(3) = ( 0.000000 0.000000 8.000000 ) 49 50 reciprocal axes: (cart. coord. in units 2 pi/alat) 51 b(1) = ( 1.000000 0.000000 0.000000 ) 52 b(2) = ( 0.000000 1.000000 0.000000 ) 53 b(3) = ( 0.000000 0.000000 0.125000 ) 54 55 56 PseudoPot. # 1 for Al read from file: 57 /home/giannozz/trunk/espresso/test-suite/..//pseudo/Al.pz-vbc.UPF 58 MD5 check sum: 614279c88ff8d45c90147292d03ed420 59 Pseudo is Norm-conserving, Zval = 3.0 60 Generated by new atomic code, or converted to UPF format 61 Using radial grid of 171 points, 2 beta functions with: 62 l(1) = 0 63 l(2) = 1 64 65 atomic species valence mass pseudopotential 66 Al 3.00 1.00000 Al( 1.00) 67 68 16 Sym. Ops., with inversion, found 69 70 71 72 Cartesian axes 73 74 site n. atom positions (alat units) 75 1 Al tau( 1) = ( 0.5000000 0.5000000 -2.1213200 ) 76 2 Al tau( 2) = ( 0.0000000 0.0000000 -1.4142130 ) 77 3 Al tau( 3) = ( 0.5000000 0.5000000 -0.7071070 ) 78 4 Al tau( 4) = ( 0.0000000 0.0000000 0.0000000 ) 79 5 Al tau( 5) = ( 0.5000000 0.5000000 0.7071070 ) 80 6 Al tau( 6) = ( 0.0000000 0.0000000 1.4142130 ) 81 7 Al tau( 7) = ( 0.5000000 0.5000000 2.1213200 ) 82 83 number of k points= 3 Methfessel-Paxton smearing, width (Ry)= 0.0500 84 cart. coord. in units 2pi/alat 85 k( 1) = ( 0.1250000 0.1250000 0.0000000), wk = 0.5000000 86 k( 2) = ( 0.1250000 0.3750000 0.0000000), wk = 1.0000000 87 k( 3) = ( 0.3750000 0.3750000 0.0000000), wk = 0.5000000 88 89 Dense grid: 6689 G-vectors FFT dimensions: ( 12, 12, 96) 90 91 Estimated max dynamical RAM per process > 6.60 MB 92 93 Initial potential from superposition of free atoms 94 Check: negative starting charge= -0.000275 95 96 starting charge 20.98560, renormalised to 21.00000 97 98 negative rho (up, down): 2.756E-04 0.000E+00 99 Starting wfc are 28 randomized atomic wfcs 100 101 total cpu time spent up to now is 0.1 secs 102 103 per-process dynamical memory: 3.8 Mb 104 105 Self-consistent Calculation 106 107 iteration # 1 ecut= 12.00 Ry beta= 0.30 108 Davidson diagonalization with overlap 109 ethr = 1.00E-02, avg # of iterations = 3.0 110 111 negative rho (up, down): 1.871E-04 0.000E+00 112 113 total cpu time spent up to now is 0.2 secs 114 115 total energy = -28.85221141 Ry 116 Harris-Foulkes estimate = -29.29340698 Ry 117 estimated scf accuracy < 0.92873941 Ry 118 119 iteration # 2 ecut= 12.00 Ry beta= 0.30 120 Davidson diagonalization with overlap 121 ethr = 4.42E-03, avg # of iterations = 4.0 122 123 total cpu time spent up to now is 0.3 secs 124 125 total energy = -27.68024365 Ry 126 Harris-Foulkes estimate = -30.53400996 Ry 127 estimated scf accuracy < 39.10561646 Ry 128 129 iteration # 3 ecut= 12.00 Ry beta= 0.30 130 Davidson diagonalization with overlap 131 ethr = 4.42E-03, avg # of iterations = 4.7 132 133 total cpu time spent up to now is 0.5 secs 134 135 total energy = -29.21379581 Ry 136 Harris-Foulkes estimate = -29.23657710 Ry 137 estimated scf accuracy < 0.23755208 Ry 138 139 iteration # 4 ecut= 12.00 Ry beta= 0.30 140 Davidson diagonalization with overlap 141 ethr = 1.13E-03, avg # of iterations = 1.3 142 143 total cpu time spent up to now is 0.5 secs 144 145 total energy = -29.21561639 Ry 146 Harris-Foulkes estimate = -29.22399168 Ry 147 estimated scf accuracy < 0.04594646 Ry 148 149 iteration # 5 ecut= 12.00 Ry beta= 0.30 150 Davidson diagonalization with overlap 151 ethr = 2.19E-04, avg # of iterations = 3.0 152 153 total cpu time spent up to now is 0.6 secs 154 155 total energy = -29.21943300 Ry 156 Harris-Foulkes estimate = -29.22031634 Ry 157 estimated scf accuracy < 0.00650836 Ry 158 159 iteration # 6 ecut= 12.00 Ry beta= 0.30 160 Davidson diagonalization with overlap 161 ethr = 3.10E-05, avg # of iterations = 2.3 162 163 total cpu time spent up to now is 0.7 secs 164 165 total energy = -29.21991273 Ry 166 Harris-Foulkes estimate = -29.21994391 Ry 167 estimated scf accuracy < 0.00082029 Ry 168 169 iteration # 7 ecut= 12.00 Ry beta= 0.30 170 Davidson diagonalization with overlap 171 ethr = 3.91E-06, avg # of iterations = 3.0 172 173 total cpu time spent up to now is 0.8 secs 174 175 total energy = -29.21995477 Ry 176 Harris-Foulkes estimate = -29.21996819 Ry 177 estimated scf accuracy < 0.00009068 Ry 178 179 iteration # 8 ecut= 12.00 Ry beta= 0.30 180 Davidson diagonalization with overlap 181 ethr = 4.32E-07, avg # of iterations = 2.3 182 183 total cpu time spent up to now is 0.8 secs 184 185 total energy = -29.21995746 Ry 186 Harris-Foulkes estimate = -29.21996109 Ry 187 estimated scf accuracy < 0.00002386 Ry 188 189 iteration # 9 ecut= 12.00 Ry beta= 0.30 190 Davidson diagonalization with overlap 191 ethr = 1.14E-07, avg # of iterations = 3.0 192 193 total cpu time spent up to now is 0.9 secs 194 195 total energy = -29.21995993 Ry 196 Harris-Foulkes estimate = -29.21996102 Ry 197 estimated scf accuracy < 0.00000885 Ry 198 199 iteration # 10 ecut= 12.00 Ry beta= 0.30 200 Davidson diagonalization with overlap 201 ethr = 4.21E-08, avg # of iterations = 1.3 202 203 total cpu time spent up to now is 1.0 secs 204 205 End of self-consistent calculation 206 207 k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): 208 209 -7.0790 -6.5552 -5.7174 -4.5663 -3.1472 -1.4538 0.5130 1.7884 210 4.3697 5.5244 5.9953 6.2181 6.7546 7.2250 7.4961 211 212 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): 213 214 -4.7555 -4.2392 -3.4161 -2.2857 -0.8947 -0.2551 0.2238 0.8005 215 1.0422 2.1352 2.7201 3.5256 3.8934 5.1677 6.5172 216 217 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): 218 219 -2.4879 -1.9832 -1.1752 -0.0657 1.2961 1.3317 1.7993 2.5504 220 2.7201 2.8086 3.4481 3.5987 4.1260 4.9120 4.9357 221 222 the Fermi energy is 3.4732 ev 223 224! total energy = -29.21996046 Ry 225 Harris-Foulkes estimate = -29.21996045 Ry 226 estimated scf accuracy < 0.00000006 Ry 227 228 The total energy is the sum of the following terms: 229 230 one-electron contribution = -182.01447362 Ry 231 hartree contribution = 97.75031136 Ry 232 xc contribution = -11.20681610 Ry 233 ewald contribution = 66.25386160 Ry 234 smearing contrib. (-TS) = -0.00284369 Ry 235 236 convergence has been achieved in 10 iterations 237 238 Forces acting on atoms (cartesian axes, Ry/au): 239 240 atom 1 type 1 force = 0.00000000 0.00000000 0.01016766 241 atom 2 type 1 force = 0.00000000 0.00000000 -0.00112981 242 atom 3 type 1 force = 0.00000000 0.00000000 0.00255994 243 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 244 atom 5 type 1 force = 0.00000000 0.00000000 -0.00255994 245 atom 6 type 1 force = 0.00000000 0.00000000 0.00112981 246 atom 7 type 1 force = 0.00000000 0.00000000 -0.01016766 247 248 Total force = 0.014914 Total SCF correction = 0.000168 249 250 BFGS Geometry Optimization 251 252 number of scf cycles = 1 253 number of bfgs steps = 0 254 255 energy new = -29.2199604576 Ry 256 257 new trust radius = 0.0101676599 bohr 258 new conv_thr = 0.0000010000 Ry 259 260 261ATOMIC_POSITIONS (alat) 262Al 0.500000000 0.500000000 -2.119402767 263Al 0.000000000 0.000000000 -1.414426039 264Al 0.500000000 0.500000000 -0.706624293 265Al 0.000000000 0.000000000 0.000000000 266Al 0.500000000 0.500000000 0.706624293 267Al 0.000000000 0.000000000 1.414426039 268Al 0.500000000 0.500000000 2.119402767 269 270 271 272 Writing output data file pwscf.save 273 Check: negative starting charge= -0.000275 274 NEW-OLD atomic charge density approx. for the potential 275 Check: negative starting charge= -0.000280 276 277 negative rho (up, down): 1.796E-06 0.000E+00 278 279 total cpu time spent up to now is 1.1 secs 280 281 per-process dynamical memory: 4.2 Mb 282 283 Self-consistent Calculation 284 285 iteration # 1 ecut= 12.00 Ry beta= 0.30 286 Davidson diagonalization with overlap 287 ethr = 1.00E-06, avg # of iterations = 2.7 288 289 Threshold (ethr) on eigenvalues was too large: 290 Diagonalizing with lowered threshold 291 292 Davidson diagonalization with overlap 293 ethr = 8.91E-08, avg # of iterations = 1.7 294 295 negative rho (up, down): 2.938E-07 0.000E+00 296 297 total cpu time spent up to now is 1.2 secs 298 299 total energy = -29.22016915 Ry 300 Harris-Foulkes estimate = -29.22017685 Ry 301 estimated scf accuracy < 0.00001795 Ry 302 303 iteration # 2 ecut= 12.00 Ry beta= 0.30 304 Davidson diagonalization with overlap 305 ethr = 8.55E-08, avg # of iterations = 3.0 306 307 negative rho (up, down): 2.340E-07 0.000E+00 308 309 total cpu time spent up to now is 1.3 secs 310 311 total energy = -29.22015873 Ry 312 Harris-Foulkes estimate = -29.22018648 Ry 313 estimated scf accuracy < 0.00032230 Ry 314 315 iteration # 3 ecut= 12.00 Ry beta= 0.30 316 Davidson diagonalization with overlap 317 ethr = 8.55E-08, avg # of iterations = 2.7 318 319 negative rho (up, down): 1.745E-08 0.000E+00 320 321 total cpu time spent up to now is 1.4 secs 322 323 total energy = -29.22017348 Ry 324 Harris-Foulkes estimate = -29.22017434 Ry 325 estimated scf accuracy < 0.00000820 Ry 326 327 iteration # 4 ecut= 12.00 Ry beta= 0.30 328 Davidson diagonalization with overlap 329 ethr = 3.90E-08, avg # of iterations = 1.7 330 331 total cpu time spent up to now is 1.5 secs 332 333 End of self-consistent calculation 334 335 k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): 336 337 -7.0832 -6.5613 -5.7280 -4.5713 -3.1447 -1.4506 0.5179 1.7934 338 4.3762 5.5200 5.9886 6.2250 6.7423 7.2250 7.5044 339 340 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): 341 342 -4.7597 -4.2453 -3.4267 -2.2908 -0.8925 -0.2593 0.2175 0.8035 343 1.0315 2.1297 2.7248 3.5278 3.8975 5.1712 6.5234 344 345 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): 346 347 -2.4921 -1.9894 -1.1859 -0.0711 1.2980 1.3273 1.7928 2.5386 348 2.7158 2.8082 3.4451 3.5925 4.1166 4.9148 4.9401 349 350 the Fermi energy is 3.4729 ev 351 352! total energy = -29.22017348 Ry 353 Harris-Foulkes estimate = -29.22017405 Ry 354 estimated scf accuracy < 0.00000088 Ry 355 356 The total energy is the sum of the following terms: 357 358 one-electron contribution = -182.38014433 Ry 359 hartree contribution = 97.93262330 Ry 360 xc contribution = -11.20947569 Ry 361 ewald contribution = 66.43971617 Ry 362 smearing contrib. (-TS) = -0.00289294 Ry 363 364 convergence has been achieved in 4 iterations 365 366 Forces acting on atoms (cartesian axes, Ry/au): 367 368 atom 1 type 1 force = 0.00000000 0.00000000 0.00950897 369 atom 2 type 1 force = 0.00000000 0.00000000 -0.00037957 370 atom 3 type 1 force = 0.00000000 0.00000000 0.00216631 371 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 372 atom 5 type 1 force = 0.00000000 0.00000000 -0.00216631 373 atom 6 type 1 force = 0.00000000 0.00000000 0.00037957 374 atom 7 type 1 force = 0.00000000 0.00000000 -0.00950897 375 376 Total force = 0.013803 Total SCF correction = 0.001183 377 378 number of scf cycles = 2 379 number of bfgs steps = 1 380 381 energy old = -29.2199604576 Ry 382 energy new = -29.2201734801 Ry 383 384 CASE: energy _new < energy _old 385 386 387 WARNING: bfgs curvature condition failed, Theta= 0.867 388 new trust radius = 0.0111844259 bohr 389 new conv_thr = 0.0000000213 Ry 390 391 392ATOMIC_POSITIONS (alat) 393Al 0.500000000 0.500000000 -2.117293811 394Al 0.000000000 0.000000000 -1.414515906 395Al 0.500000000 0.500000000 -0.706141922 396Al 0.000000000 0.000000000 0.000000000 397Al 0.500000000 0.500000000 0.706141922 398Al 0.000000000 0.000000000 1.414515906 399Al 0.500000000 0.500000000 2.117293811 400 401 402 403 Writing output data file pwscf.save 404 Check: negative starting charge= -0.000280 405 NEW-OLD atomic charge density approx. for the potential 406 Check: negative starting charge= -0.000284 407 408 negative rho (up, down): 2.256E-06 0.000E+00 409 410 total cpu time spent up to now is 1.6 secs 411 412 per-process dynamical memory: 4.3 Mb 413 414 Self-consistent Calculation 415 416 iteration # 1 ecut= 12.00 Ry beta= 0.30 417 Davidson diagonalization with overlap 418 ethr = 1.00E-06, avg # of iterations = 2.7 419 420 Threshold (ethr) on eigenvalues was too large: 421 Diagonalizing with lowered threshold 422 423 Davidson diagonalization with overlap 424 ethr = 9.26E-08, avg # of iterations = 2.3 425 426 negative rho (up, down): 3.918E-07 0.000E+00 427 428 total cpu time spent up to now is 1.8 secs 429 430 total energy = -29.22038406 Ry 431 Harris-Foulkes estimate = -29.22039272 Ry 432 estimated scf accuracy < 0.00002036 Ry 433 434 iteration # 2 ecut= 12.00 Ry beta= 0.30 435 Davidson diagonalization with overlap 436 ethr = 9.69E-08, avg # of iterations = 2.3 437 438 negative rho (up, down): 1.368E-07 0.000E+00 439 440 total cpu time spent up to now is 1.8 secs 441 442 total energy = -29.22038652 Ry 443 Harris-Foulkes estimate = -29.22039108 Ry 444 estimated scf accuracy < 0.00001749 Ry 445 446 iteration # 3 ecut= 12.00 Ry beta= 0.30 447 Davidson diagonalization with overlap 448 ethr = 8.33E-08, avg # of iterations = 2.0 449 450 negative rho (up, down): 5.867E-08 0.000E+00 451 452 total cpu time spent up to now is 1.9 secs 453 454 total energy = -29.22038766 Ry 455 Harris-Foulkes estimate = -29.22038972 Ry 456 estimated scf accuracy < 0.00001565 Ry 457 458 iteration # 4 ecut= 12.00 Ry beta= 0.30 459 Davidson diagonalization with overlap 460 ethr = 7.45E-08, avg # of iterations = 2.0 461 462 total cpu time spent up to now is 2.0 secs 463 464 total energy = -29.22038868 Ry 465 Harris-Foulkes estimate = -29.22038958 Ry 466 estimated scf accuracy < 0.00001153 Ry 467 468 iteration # 5 ecut= 12.00 Ry beta= 0.30 469 Davidson diagonalization with overlap 470 ethr = 5.49E-08, avg # of iterations = 1.0 471 472 total cpu time spent up to now is 2.1 secs 473 474 total energy = -29.22038917 Ry 475 Harris-Foulkes estimate = -29.22038912 Ry 476 estimated scf accuracy < 0.00000014 Ry 477 478 iteration # 6 ecut= 12.00 Ry beta= 0.30 479 Davidson diagonalization with overlap 480 ethr = 6.89E-10, avg # of iterations = 3.0 481 482 total cpu time spent up to now is 2.1 secs 483 484 total energy = -29.22038920 Ry 485 Harris-Foulkes estimate = -29.22038922 Ry 486 estimated scf accuracy < 0.00000016 Ry 487 488 iteration # 7 ecut= 12.00 Ry beta= 0.30 489 Davidson diagonalization with overlap 490 ethr = 6.89E-10, avg # of iterations = 2.0 491 492 total cpu time spent up to now is 2.2 secs 493 494 total energy = -29.22038922 Ry 495 Harris-Foulkes estimate = -29.22038923 Ry 496 estimated scf accuracy < 0.00000010 Ry 497 498 iteration # 8 ecut= 12.00 Ry beta= 0.30 499 Davidson diagonalization with overlap 500 ethr = 4.68E-10, avg # of iterations = 1.7 501 502 total cpu time spent up to now is 2.3 secs 503 504 End of self-consistent calculation 505 506 k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): 507 508 -7.0896 -6.5688 -5.7404 -4.5779 -3.1444 -1.4492 0.5214 1.7970 509 4.3816 5.5134 5.9805 6.2306 6.7280 7.2215 7.5045 510 511 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): 512 513 -4.7661 -4.2528 -3.4392 -2.2976 -0.8925 -0.2658 0.2100 0.8047 514 1.0187 2.1225 2.7280 3.5277 3.9002 5.1730 6.5286 515 516 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): 517 518 -2.4986 -1.9970 -1.1987 -0.0781 1.2976 1.3208 1.7849 2.5247 519 2.7093 2.8061 3.4409 3.5844 4.1053 4.9152 4.9430 520 521 the Fermi energy is 3.4709 ev 522 523! total energy = -29.22038922 Ry 524 Harris-Foulkes estimate = -29.22038922 Ry 525 estimated scf accuracy < 3.3E-10 Ry 526 527 The total energy is the sum of the following terms: 528 529 one-electron contribution = -182.79245199 Ry 530 hartree contribution = 98.13508460 Ry 531 xc contribution = -11.21234049 Ry 532 ewald contribution = 66.65226020 Ry 533 smearing contrib. (-TS) = -0.00294154 Ry 534 535 convergence has been achieved in 8 iterations 536 537 Forces acting on atoms (cartesian axes, Ry/au): 538 539 atom 1 type 1 force = 0.00000000 0.00000000 0.00879699 540 atom 2 type 1 force = 0.00000000 0.00000000 0.00033910 541 atom 3 type 1 force = 0.00000000 0.00000000 0.00192428 542 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 543 atom 5 type 1 force = 0.00000000 0.00000000 -0.00192428 544 atom 6 type 1 force = 0.00000000 0.00000000 -0.00033910 545 atom 7 type 1 force = 0.00000000 0.00000000 -0.00879699 546 547 Total force = 0.012744 Total SCF correction = 0.000030 548 549 number of scf cycles = 3 550 number of bfgs steps = 2 551 552 energy old = -29.2201734801 Ry 553 energy new = -29.2203892203 Ry 554 555 CASE: energy _new < energy _old 556 557 new trust radius = 0.0167766388 bohr 558 new conv_thr = 0.0000000216 Ry 559 560 561ATOMIC_POSITIONS (alat) 562Al 0.500000000 0.500000000 -2.114130378 563Al 0.000000000 0.000000000 -1.414217158 564Al 0.500000000 0.500000000 -0.705465192 565Al 0.000000000 0.000000000 0.000000000 566Al 0.500000000 0.500000000 0.705465192 567Al 0.000000000 0.000000000 1.414217158 568Al 0.500000000 0.500000000 2.114130378 569 570 571 572 Writing output data file pwscf.save 573 Check: negative starting charge= -0.000284 574 NEW-OLD atomic charge density approx. for the potential 575 Check: negative starting charge= -0.000288 576 577 negative rho (up, down): 7.160E-06 0.000E+00 578 579 total cpu time spent up to now is 2.4 secs 580 581 per-process dynamical memory: 4.3 Mb 582 583 Self-consistent Calculation 584 585 iteration # 1 ecut= 12.00 Ry beta= 0.30 586 Davidson diagonalization with overlap 587 ethr = 1.00E-06, avg # of iterations = 3.0 588 589 negative rho (up, down): 2.560E-06 0.000E+00 590 591 total cpu time spent up to now is 2.5 secs 592 593 total energy = -29.22067766 Ry 594 Harris-Foulkes estimate = -29.22068861 Ry 595 estimated scf accuracy < 0.00002785 Ry 596 597 iteration # 2 ecut= 12.00 Ry beta= 0.30 598 Davidson diagonalization with overlap 599 ethr = 1.33E-07, avg # of iterations = 2.3 600 601 negative rho (up, down): 1.119E-06 0.000E+00 602 603 total cpu time spent up to now is 2.6 secs 604 605 total energy = -29.22068044 Ry 606 Harris-Foulkes estimate = -29.22068574 Ry 607 estimated scf accuracy < 0.00001969 Ry 608 609 iteration # 3 ecut= 12.00 Ry beta= 0.30 610 Davidson diagonalization with overlap 611 ethr = 9.38E-08, avg # of iterations = 2.0 612 613 negative rho (up, down): 6.663E-07 0.000E+00 614 615 total cpu time spent up to now is 2.6 secs 616 617 total energy = -29.22068060 Ry 618 Harris-Foulkes estimate = -29.22068546 Ry 619 estimated scf accuracy < 0.00004450 Ry 620 621 iteration # 4 ecut= 12.00 Ry beta= 0.30 622 Davidson diagonalization with overlap 623 ethr = 9.38E-08, avg # of iterations = 2.0 624 625 negative rho (up, down): 1.284E-08 0.000E+00 626 627 total cpu time spent up to now is 2.7 secs 628 629 total energy = -29.22068318 Ry 630 Harris-Foulkes estimate = -29.22068426 Ry 631 estimated scf accuracy < 0.00001283 Ry 632 633 iteration # 5 ecut= 12.00 Ry beta= 0.30 634 Davidson diagonalization with overlap 635 ethr = 6.11E-08, avg # of iterations = 1.0 636 637 total cpu time spent up to now is 2.8 secs 638 639 total energy = -29.22068383 Ry 640 Harris-Foulkes estimate = -29.22068373 Ry 641 estimated scf accuracy < 0.00000028 Ry 642 643 iteration # 6 ecut= 12.00 Ry beta= 0.30 644 Davidson diagonalization with overlap 645 ethr = 1.34E-09, avg # of iterations = 2.7 646 647 total cpu time spent up to now is 2.9 secs 648 649 total energy = -29.22068388 Ry 650 Harris-Foulkes estimate = -29.22068389 Ry 651 estimated scf accuracy < 0.00000017 Ry 652 653 iteration # 7 ecut= 12.00 Ry beta= 0.30 654 Davidson diagonalization with overlap 655 ethr = 8.31E-10, avg # of iterations = 2.0 656 657 total cpu time spent up to now is 2.9 secs 658 659 total energy = -29.22068390 Ry 660 Harris-Foulkes estimate = -29.22068391 Ry 661 estimated scf accuracy < 0.00000010 Ry 662 663 iteration # 8 ecut= 12.00 Ry beta= 0.30 664 Davidson diagonalization with overlap 665 ethr = 4.98E-10, avg # of iterations = 1.3 666 667 total cpu time spent up to now is 3.0 secs 668 669 End of self-consistent calculation 670 671 k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): 672 673 -7.0991 -6.5806 -5.7564 -4.5861 -3.1436 -1.4458 0.5278 1.8036 674 4.3913 5.5035 5.9676 6.2398 6.7096 7.2166 7.5080 675 676 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): 677 678 -4.7756 -4.2646 -3.4553 -2.3061 -0.8922 -0.2753 0.1980 0.8077 679 1.0024 2.1134 2.7338 3.5281 3.9055 5.1767 6.5378 680 681 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): 682 683 -2.5081 -2.0089 -1.2150 -0.0870 1.2974 1.3111 1.7724 2.5069 684 2.6996 2.8032 3.4348 3.5743 4.0909 4.9159 4.9486 685 686 the Fermi energy is 3.4686 ev 687 688! total energy = -29.22068390 Ry 689 Harris-Foulkes estimate = -29.22068390 Ry 690 estimated scf accuracy < 4.7E-09 Ry 691 692 The total energy is the sum of the following terms: 693 694 one-electron contribution = -183.47027957 Ry 695 hartree contribution = 98.47097274 Ry 696 xc contribution = -11.21673406 Ry 697 ewald contribution = 66.99835068 Ry 698 smearing contrib. (-TS) = -0.00299370 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 0.00786442 705 atom 2 type 1 force = 0.00000000 0.00000000 0.00120162 706 atom 3 type 1 force = 0.00000000 0.00000000 0.00159525 707 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 708 atom 5 type 1 force = 0.00000000 0.00000000 -0.00159525 709 atom 6 type 1 force = 0.00000000 0.00000000 -0.00120162 710 atom 7 type 1 force = 0.00000000 0.00000000 -0.00786442 711 712 Total force = 0.011475 Total SCF correction = 0.000120 713 714 number of scf cycles = 4 715 number of bfgs steps = 3 716 717 energy old = -29.2203892203 Ry 718 energy new = -29.2206838991 Ry 719 720 CASE: energy _new < energy _old 721 722 new trust radius = 0.0251649582 bohr 723 new conv_thr = 0.0000000295 Ry 724 725 726ATOMIC_POSITIONS (alat) 727Al 0.500000000 0.500000000 -2.109385227 728Al 0.000000000 0.000000000 -1.411035670 729Al 0.500000000 0.500000000 -0.704776583 730Al 0.000000000 0.000000000 0.000000000 731Al 0.500000000 0.500000000 0.704776583 732Al 0.000000000 0.000000000 1.411035670 733Al 0.500000000 0.500000000 2.109385227 734 735 736 737 Writing output data file pwscf.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): 1.773E-05 0.000E+00 743 744 total cpu time spent up to now is 3.1 secs 745 746 per-process dynamical memory: 4.3 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): 7.395E-06 0.000E+00 755 756 total cpu time spent up to now is 3.2 secs 757 758 total energy = -29.22102913 Ry 759 Harris-Foulkes estimate = -29.22112450 Ry 760 estimated scf accuracy < 0.00020263 Ry 761 762 iteration # 2 ecut= 12.00 Ry beta= 0.30 763 Davidson diagonalization with overlap 764 ethr = 9.65E-07, avg # of iterations = 3.3 765 766 negative rho (up, down): 6.671E-06 0.000E+00 767 768 total cpu time spent up to now is 3.3 secs 769 770 total energy = -29.22086365 Ry 771 Harris-Foulkes estimate = -29.22133806 Ry 772 estimated scf accuracy < 0.00566861 Ry 773 774 iteration # 3 ecut= 12.00 Ry beta= 0.30 775 Davidson diagonalization with overlap 776 ethr = 9.65E-07, avg # of iterations = 3.0 777 778 negative rho (up, down): 4.549E-06 0.000E+00 779 780 total cpu time spent up to now is 3.4 secs 781 782 total energy = -29.22110405 Ry 783 Harris-Foulkes estimate = -29.22111908 Ry 784 estimated scf accuracy < 0.00010835 Ry 785 786 iteration # 4 ecut= 12.00 Ry beta= 0.30 787 Davidson diagonalization with overlap 788 ethr = 5.16E-07, avg # of iterations = 1.0 789 790 negative rho (up, down): 4.468E-08 0.000E+00 791 792 total cpu time spent up to now is 3.5 secs 793 794 total energy = -29.22111158 Ry 795 Harris-Foulkes estimate = -29.22111110 Ry 796 estimated scf accuracy < 0.00000241 Ry 797 798 iteration # 5 ecut= 12.00 Ry beta= 0.30 799 Davidson diagonalization with overlap 800 ethr = 1.15E-08, avg # of iterations = 3.0 801 802 total cpu time spent up to now is 3.6 secs 803 804 total energy = -29.22111205 Ry 805 Harris-Foulkes estimate = -29.22111218 Ry 806 estimated scf accuracy < 0.00000193 Ry 807 808 iteration # 6 ecut= 12.00 Ry beta= 0.30 809 Davidson diagonalization with overlap 810 ethr = 9.18E-09, avg # of iterations = 1.0 811 812 total cpu time spent up to now is 3.6 secs 813 814 total energy = -29.22111216 Ry 815 Harris-Foulkes estimate = -29.22111213 Ry 816 estimated scf accuracy < 0.00000009 Ry 817 818 iteration # 7 ecut= 12.00 Ry beta= 0.30 819 Davidson diagonalization with overlap 820 ethr = 4.43E-10, avg # of iterations = 3.0 821 822 total cpu time spent up to now is 3.7 secs 823 824 total energy = -29.22111216 Ry 825 Harris-Foulkes estimate = -29.22111219 Ry 826 estimated scf accuracy < 0.00000016 Ry 827 828 iteration # 8 ecut= 12.00 Ry beta= 0.30 829 Davidson diagonalization with overlap 830 ethr = 4.43E-10, avg # of iterations = 2.7 831 832 total cpu time spent up to now is 3.8 secs 833 834 total energy = -29.22111218 Ry 835 Harris-Foulkes estimate = -29.22111219 Ry 836 estimated scf accuracy < 0.00000008 Ry 837 838 iteration # 9 ecut= 12.00 Ry beta= 0.30 839 Davidson diagonalization with overlap 840 ethr = 4.00E-10, avg # of iterations = 1.0 841 842 total cpu time spent up to now is 3.9 secs 843 844 End of self-consistent calculation 845 846 k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): 847 848 -7.1183 -6.6011 -5.7681 -4.5938 -3.1481 -1.4416 0.5370 1.8130 849 4.4089 5.4833 5.9453 6.2536 6.6964 7.2042 7.5157 850 851 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): 852 853 -4.7947 -4.2851 -3.4672 -2.3142 -0.8974 -0.2946 0.1770 0.8115 854 0.9904 2.1048 2.7417 3.5236 3.9140 5.1805 6.5544 855 856 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): 857 858 -2.5273 -2.0297 -1.2272 -0.0956 1.2914 1.2914 1.7507 2.4939 859 2.6800 2.7963 3.4246 3.5647 4.0797 4.9083 4.9568 860 861 the Fermi energy is 3.4643 ev 862 863! total energy = -29.22111217 Ry 864 Harris-Foulkes estimate = -29.22111218 Ry 865 estimated scf accuracy < 0.00000001 Ry 866 867 The total energy is the sum of the following terms: 868 869 one-electron contribution = -184.82712498 Ry 870 hartree contribution = 99.14561134 Ry 871 xc contribution = -11.22334069 Ry 872 ewald contribution = 67.68666281 Ry 873 smearing contrib. (-TS) = -0.00292065 Ry 874 875 convergence has been achieved in 9 iterations 876 877 Forces acting on atoms (cartesian axes, Ry/au): 878 879 atom 1 type 1 force = 0.00000000 0.00000000 0.00720537 880 atom 2 type 1 force = 0.00000000 0.00000000 0.00093300 881 atom 3 type 1 force = 0.00000000 0.00000000 0.00192159 882 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 883 atom 5 type 1 force = 0.00000000 0.00000000 -0.00192159 884 atom 6 type 1 force = 0.00000000 0.00000000 -0.00093300 885 atom 7 type 1 force = 0.00000000 0.00000000 -0.00720537 886 887 Total force = 0.010628 Total SCF correction = 0.000187 888 889 number of scf cycles = 5 890 number of bfgs steps = 4 891 892 energy old = -29.2206838991 Ry 893 energy new = -29.2211121724 Ry 894 895 CASE: energy _new < energy _old 896 897 898 WARNING: bfgs curvature condition failed, Theta= 0.880 899 new trust radius = 0.0377474374 bohr 900 new conv_thr = 0.0000000428 Ry 901 902 903ATOMIC_POSITIONS (alat) 904Al 0.500000000 0.500000000 -2.102267501 905Al 0.000000000 0.000000000 -1.406826274 906Al 0.500000000 0.500000000 -0.703559970 907Al 0.000000000 0.000000000 0.000000000 908Al 0.500000000 0.500000000 0.703559970 909Al 0.000000000 0.000000000 1.406826274 910Al 0.500000000 0.500000000 2.102267501 911 912 913 914 Writing output data file pwscf.save 915 Check: negative starting charge= -0.000293 916 NEW-OLD atomic charge density approx. for the potential 917 Check: negative starting charge= -0.000293 918 919 negative rho (up, down): 3.993E-05 0.000E+00 920 921 total cpu time spent up to now is 4.0 secs 922 923 per-process dynamical memory: 4.3 Mb 924 925 Self-consistent Calculation 926 927 iteration # 1 ecut= 12.00 Ry beta= 0.30 928 Davidson diagonalization with overlap 929 ethr = 1.00E-06, avg # of iterations = 4.0 930 931 negative rho (up, down): 1.937E-05 0.000E+00 932 933 total cpu time spent up to now is 4.1 secs 934 935 total energy = -29.22153515 Ry 936 Harris-Foulkes estimate = -29.22170206 Ry 937 estimated scf accuracy < 0.00035856 Ry 938 939 iteration # 2 ecut= 12.00 Ry beta= 0.30 940 Davidson diagonalization with overlap 941 ethr = 1.71E-06, avg # of iterations = 3.3 942 943 negative rho (up, down): 1.755E-05 0.000E+00 944 945 total cpu time spent up to now is 4.2 secs 946 947 total energy = -29.22124989 Ry 948 Harris-Foulkes estimate = -29.22206318 Ry 949 estimated scf accuracy < 0.00959623 Ry 950 951 iteration # 3 ecut= 12.00 Ry beta= 0.30 952 Davidson diagonalization with overlap 953 ethr = 1.71E-06, avg # of iterations = 3.0 954 955 negative rho (up, down): 1.245E-05 0.000E+00 956 957 total cpu time spent up to now is 4.3 secs 958 959 total energy = -29.22166430 Ry 960 Harris-Foulkes estimate = -29.22169082 Ry 961 estimated scf accuracy < 0.00019799 Ry 962 963 iteration # 4 ecut= 12.00 Ry beta= 0.30 964 Davidson diagonalization with overlap 965 ethr = 9.43E-07, avg # of iterations = 1.0 966 967 negative rho (up, down): 5.648E-07 0.000E+00 968 969 total cpu time spent up to now is 4.4 secs 970 971 total energy = -29.22167745 Ry 972 Harris-Foulkes estimate = -29.22167683 Ry 973 estimated scf accuracy < 0.00000552 Ry 974 975 iteration # 5 ecut= 12.00 Ry beta= 0.30 976 Davidson diagonalization with overlap 977 ethr = 2.63E-08, avg # of iterations = 2.7 978 979 total cpu time spent up to now is 4.5 secs 980 981 total energy = -29.22167851 Ry 982 Harris-Foulkes estimate = -29.22167853 Ry 983 estimated scf accuracy < 0.00000365 Ry 984 985 iteration # 6 ecut= 12.00 Ry beta= 0.30 986 Davidson diagonalization with overlap 987 ethr = 1.74E-08, avg # of iterations = 1.0 988 989 total cpu time spent up to now is 4.5 secs 990 991 total energy = -29.22167862 Ry 992 Harris-Foulkes estimate = -29.22167862 Ry 993 estimated scf accuracy < 0.00000052 Ry 994 995 iteration # 7 ecut= 12.00 Ry beta= 0.30 996 Davidson diagonalization with overlap 997 ethr = 2.49E-09, avg # of iterations = 2.7 998 999 total cpu time spent up to now is 4.6 secs 1000 1001 total energy = -29.22167868 Ry 1002 Harris-Foulkes estimate = -29.22167873 Ry 1003 estimated scf accuracy < 0.00000041 Ry 1004 1005 iteration # 8 ecut= 12.00 Ry beta= 0.30 1006 Davidson diagonalization with overlap 1007 ethr = 1.98E-09, avg # of iterations = 1.7 1008 1009 total cpu time spent up to now is 4.7 secs 1010 1011 End of self-consistent calculation 1012 1013 k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): 1014 1015 -7.1466 -6.6313 -5.7887 -4.6066 -3.1536 -1.4354 0.5508 1.8274 1016 4.4345 5.4535 5.9123 6.2735 6.6730 7.1855 7.5275 1017 1018 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): 1019 1020 -4.8230 -4.3154 -3.4882 -2.3276 -0.9039 -0.3231 0.1460 0.8171 1021 0.9693 2.0905 2.7535 3.5179 3.9266 5.1862 6.5785 1022 1023 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): 1024 1025 -2.5558 -2.0604 -1.2487 -0.1097 1.2622 1.2834 1.7187 2.4710 1026 2.6511 2.7853 3.4103 3.5488 4.0603 4.8988 4.9692 1027 1028 the Fermi energy is 3.4579 ev 1029 1030! total energy = -29.22167868 Ry 1031 Harris-Foulkes estimate = -29.22167871 Ry 1032 estimated scf accuracy < 0.00000004 Ry 1033 1034 The total energy is the sum of the following terms: 1035 1036 one-electron contribution = -186.80775809 Ry 1037 hartree contribution = 100.12962084 Ry 1038 xc contribution = -11.23329398 Ry 1039 ewald contribution = 68.69263803 Ry 1040 smearing contrib. (-TS) = -0.00288548 Ry 1041 1042 convergence has been achieved in 8 iterations 1043 1044 Forces acting on atoms (cartesian axes, Ry/au): 1045 1046 atom 1 type 1 force = 0.00000000 0.00000000 0.00601794 1047 atom 2 type 1 force = 0.00000000 0.00000000 0.00086713 1048 atom 3 type 1 force = 0.00000000 0.00000000 0.00220260 1049 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 1050 atom 5 type 1 force = 0.00000000 0.00000000 -0.00220260 1051 atom 6 type 1 force = 0.00000000 0.00000000 -0.00086713 1052 atom 7 type 1 force = 0.00000000 0.00000000 -0.00601794 1053 1054 Total force = 0.009145 Total SCF correction = 0.000344 1055 1056 number of scf cycles = 6 1057 number of bfgs steps = 5 1058 1059 energy old = -29.2211121724 Ry 1060 energy new = -29.2216786771 Ry 1061 1062 CASE: energy _new < energy _old 1063 1064 new trust radius = 0.0566211561 bohr 1065 new conv_thr = 0.0000000567 Ry 1066 1067 1068ATOMIC_POSITIONS (alat) 1069Al 0.500000000 0.500000000 -2.091590911 1070Al 0.000000000 0.000000000 -1.400448277 1071Al 0.500000000 0.500000000 -0.701545727 1072Al 0.000000000 0.000000000 0.000000000 1073Al 0.500000000 0.500000000 0.701545727 1074Al 0.000000000 0.000000000 1.400448277 1075Al 0.500000000 0.500000000 2.091590911 1076 1077 1078 1079 Writing output data file pwscf.save 1080 Check: negative starting charge= -0.000293 1081 NEW-OLD atomic charge density approx. for the potential 1082 Check: negative starting charge= -0.000291 1083 1084 negative rho (up, down): 8.164E-05 0.000E+00 1085 1086 total cpu time spent up to now is 4.8 secs 1087 1088 per-process dynamical memory: 4.3 Mb 1089 1090 Self-consistent Calculation 1091 1092 iteration # 1 ecut= 12.00 Ry beta= 0.30 1093 Davidson diagonalization with overlap 1094 ethr = 1.00E-06, avg # of iterations = 4.7 1095 1096 negative rho (up, down): 4.371E-05 0.000E+00 1097 1098 total cpu time spent up to now is 4.9 secs 1099 1100 total energy = -29.22201070 Ry 1101 Harris-Foulkes estimate = -29.22241975 Ry 1102 estimated scf accuracy < 0.00087342 Ry 1103 1104 iteration # 2 ecut= 12.00 Ry beta= 0.30 1105 Davidson diagonalization with overlap 1106 ethr = 4.16E-06, avg # of iterations = 3.3 1107 1108 negative rho (up, down): 4.028E-05 0.000E+00 1109 1110 total cpu time spent up to now is 5.0 secs 1111 1112 total energy = -29.22128479 Ry 1113 Harris-Foulkes estimate = -29.22335641 Ry 1114 estimated scf accuracy < 0.02475777 Ry 1115 1116 iteration # 3 ecut= 12.00 Ry beta= 0.30 1117 Davidson diagonalization with overlap 1118 ethr = 4.16E-06, avg # of iterations = 3.0 1119 1120 negative rho (up, down): 2.963E-05 0.000E+00 1121 1122 total cpu time spent up to now is 5.1 secs 1123 1124 total energy = -29.22233623 Ry 1125 Harris-Foulkes estimate = -29.22238744 Ry 1126 estimated scf accuracy < 0.00035517 Ry 1127 1128 iteration # 4 ecut= 12.00 Ry beta= 0.30 1129 Davidson diagonalization with overlap 1130 ethr = 1.69E-06, avg # of iterations = 1.3 1131 1132 negative rho (up, down): 2.774E-06 0.000E+00 1133 1134 total cpu time spent up to now is 5.2 secs 1135 1136 total energy = -29.22236214 Ry 1137 Harris-Foulkes estimate = -29.22236080 Ry 1138 estimated scf accuracy < 0.00001156 Ry 1139 1140 iteration # 5 ecut= 12.00 Ry beta= 0.30 1141 Davidson diagonalization with overlap 1142 ethr = 5.50E-08, avg # of iterations = 2.7 1143 1144 negative rho (up, down): 2.866E-08 0.000E+00 1145 1146 total cpu time spent up to now is 5.3 secs 1147 1148 total energy = -29.22236388 Ry 1149 Harris-Foulkes estimate = -29.22236388 Ry 1150 estimated scf accuracy < 0.00000483 Ry 1151 1152 iteration # 6 ecut= 12.00 Ry beta= 0.30 1153 Davidson diagonalization with overlap 1154 ethr = 2.30E-08, avg # of iterations = 1.3 1155 1156 total cpu time spent up to now is 5.3 secs 1157 1158 total energy = -29.22236421 Ry 1159 Harris-Foulkes estimate = -29.22236409 Ry 1160 estimated scf accuracy < 0.00000038 Ry 1161 1162 iteration # 7 ecut= 12.00 Ry beta= 0.30 1163 Davidson diagonalization with overlap 1164 ethr = 1.83E-09, avg # of iterations = 2.7 1165 1166 total cpu time spent up to now is 5.4 secs 1167 1168 total energy = -29.22236424 Ry 1169 Harris-Foulkes estimate = -29.22236430 Ry 1170 estimated scf accuracy < 0.00000049 Ry 1171 1172 iteration # 8 ecut= 12.00 Ry beta= 0.30 1173 Davidson diagonalization with overlap 1174 ethr = 1.83E-09, avg # of iterations = 1.7 1175 1176 total cpu time spent up to now is 5.5 secs 1177 1178 total energy = -29.22236429 Ry 1179 Harris-Foulkes estimate = -29.22236429 Ry 1180 estimated scf accuracy < 0.00000006 Ry 1181 1182 iteration # 9 ecut= 12.00 Ry beta= 0.30 1183 Davidson diagonalization with overlap 1184 ethr = 2.99E-10, avg # of iterations = 1.3 1185 1186 total cpu time spent up to now is 5.6 secs 1187 1188 End of self-consistent calculation 1189 1190 k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): 1191 1192 -7.1904 -6.6767 -5.8202 -4.6262 -3.1615 -1.4264 0.5715 1.8491 1193 4.4727 5.4074 5.8628 6.3017 6.6373 7.1555 7.5462 1194 1195 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): 1196 1197 -4.8668 -4.3609 -3.5201 -2.3481 -0.9138 -0.3672 0.0995 0.8252 1198 0.9371 2.0688 2.7712 3.5098 3.9458 5.1944 6.6144 1199 1200 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): 1201 1202 -2.5999 -2.1066 -1.2814 -0.1313 1.2171 1.2716 1.6705 2.4360 1203 2.6064 2.7664 3.3909 3.5246 4.0306 4.8847 4.9878 1204 1205 the Fermi energy is 3.4485 ev 1206 1207! total energy = -29.22236427 Ry 1208 Harris-Foulkes estimate = -29.22236429 Ry 1209 estimated scf accuracy < 0.00000002 Ry 1210 1211 The total energy is the sum of the following terms: 1212 1213 one-electron contribution = -189.82028258 Ry 1214 hartree contribution = 101.62766872 Ry 1215 xc contribution = -11.24833672 Ry 1216 ewald contribution = 70.22150507 Ry 1217 smearing contrib. (-TS) = -0.00291877 Ry 1218 1219 convergence has been achieved in 9 iterations 1220 1221 Forces acting on atoms (cartesian axes, Ry/au): 1222 1223 atom 1 type 1 force = 0.00000000 0.00000000 0.00419570 1224 atom 2 type 1 force = 0.00000000 0.00000000 0.00075325 1225 atom 3 type 1 force = 0.00000000 0.00000000 0.00257712 1226 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 1227 atom 5 type 1 force = 0.00000000 0.00000000 -0.00257712 1228 atom 6 type 1 force = 0.00000000 0.00000000 -0.00075325 1229 atom 7 type 1 force = 0.00000000 0.00000000 -0.00419570 1230 1231 Total force = 0.007045 Total SCF correction = 0.000217 1232 1233 number of scf cycles = 7 1234 number of bfgs steps = 6 1235 1236 energy old = -29.2216786771 Ry 1237 energy new = -29.2223642746 Ry 1238 1239 CASE: energy _new < energy _old 1240 1241 new trust radius = 0.0653029447 bohr 1242 new conv_thr = 0.0000000420 Ry 1243 1244 1245ATOMIC_POSITIONS (alat) 1246Al 0.500000002 0.500000002 -2.079586775 1247Al 0.000000000 0.000000000 -1.390154104 1248Al 0.500000002 0.500000002 -0.689232083 1249Al 0.000000000 0.000000000 0.000000000 1250Al 0.500000002 0.500000002 0.689232083 1251Al 0.000000000 0.000000000 1.390154104 1252Al 0.500000002 0.500000002 2.079586775 1253 1254 1255 1256 Writing output data file pwscf.save 1257 Check: negative starting charge= -0.000291 1258 NEW-OLD atomic charge density approx. for the potential 1259 Check: negative starting charge= -0.000292 1260 1261 negative rho (up, down): 1.127E-04 0.000E+00 1262 1263 total cpu time spent up to now is 5.7 secs 1264 1265 per-process dynamical memory: 4.3 Mb 1266 1267 Self-consistent Calculation 1268 1269 iteration # 1 ecut= 12.00 Ry beta= 0.30 1270 Davidson diagonalization with overlap 1271 ethr = 1.00E-06, avg # of iterations = 6.0 1272 1273 negative rho (up, down): 6.208E-05 0.000E+00 1274 1275 total cpu time spent up to now is 5.8 secs 1276 1277 total energy = -29.22127850 Ry 1278 Harris-Foulkes estimate = -29.22313311 Ry 1279 estimated scf accuracy < 0.00383210 Ry 1280 1281 iteration # 2 ecut= 12.00 Ry beta= 0.30 1282 Davidson diagonalization with overlap 1283 ethr = 1.82E-05, avg # of iterations = 3.3 1284 1285 negative rho (up, down): 5.734E-05 0.000E+00 1286 1287 total cpu time spent up to now is 5.9 secs 1288 1289 total energy = -29.21729981 Ry 1290 Harris-Foulkes estimate = -29.22856215 Ry 1291 estimated scf accuracy < 0.14237994 Ry 1292 1293 iteration # 3 ecut= 12.00 Ry beta= 0.30 1294 Davidson diagonalization with overlap 1295 ethr = 1.82E-05, avg # of iterations = 3.3 1296 1297 negative rho (up, down): 3.965E-05 0.000E+00 1298 1299 total cpu time spent up to now is 6.0 secs 1300 1301 total energy = -29.22291774 Ry 1302 Harris-Foulkes estimate = -29.22295186 Ry 1303 estimated scf accuracy < 0.00018753 Ry 1304 1305 iteration # 4 ecut= 12.00 Ry beta= 0.30 1306 Davidson diagonalization with overlap 1307 ethr = 8.93E-07, avg # of iterations = 2.0 1308 1309 negative rho (up, down): 9.191E-06 0.000E+00 1310 1311 total cpu time spent up to now is 6.1 secs 1312 1313 total energy = -29.22293991 Ry 1314 Harris-Foulkes estimate = -29.22294180 Ry 1315 estimated scf accuracy < 0.00003822 Ry 1316 1317 iteration # 5 ecut= 12.00 Ry beta= 0.30 1318 Davidson diagonalization with overlap 1319 ethr = 1.82E-07, avg # of iterations = 1.7 1320 1321 negative rho (up, down): 1.784E-08 0.000E+00 1322 1323 total cpu time spent up to now is 6.2 secs 1324 1325 total energy = -29.22294410 Ry 1326 Harris-Foulkes estimate = -29.22294249 Ry 1327 estimated scf accuracy < 0.00000436 Ry 1328 1329 iteration # 6 ecut= 12.00 Ry beta= 0.30 1330 Davidson diagonalization with overlap 1331 ethr = 2.08E-08, avg # of iterations = 2.3 1332 1333 total cpu time spent up to now is 6.2 secs 1334 1335 total energy = -29.22294460 Ry 1336 Harris-Foulkes estimate = -29.22294455 Ry 1337 estimated scf accuracy < 0.00000075 Ry 1338 1339 iteration # 7 ecut= 12.00 Ry beta= 0.30 1340 Davidson diagonalization with overlap 1341 ethr = 3.57E-09, avg # of iterations = 2.3 1342 1343 total cpu time spent up to now is 6.3 secs 1344 1345 total energy = -29.22294469 Ry 1346 Harris-Foulkes estimate = -29.22294486 Ry 1347 estimated scf accuracy < 0.00000074 Ry 1348 1349 iteration # 8 ecut= 12.00 Ry beta= 0.30 1350 Davidson diagonalization with overlap 1351 ethr = 3.53E-09, avg # of iterations = 1.7 1352 1353 total cpu time spent up to now is 6.4 secs 1354 1355 End of self-consistent calculation 1356 1357 k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): 1358 1359 -7.2691 -6.6962 -5.8689 -4.6534 -3.1585 -1.4269 0.5909 1.8710 1360 4.5233 5.3239 5.8429 6.3348 6.5817 7.0880 7.5830 1361 1362 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): 1363 1364 -4.9453 -4.3806 -3.5693 -2.3765 -0.9155 -0.4442 0.0789 0.8241 1365 0.8877 2.0399 2.7901 3.5111 3.9625 5.1906 6.6633 1366 1367 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): 1368 1369 -2.6792 -2.1266 -1.3314 -0.1612 1.1356 1.2678 1.6506 2.3821 1370 2.5289 2.7503 3.3834 3.4911 3.9856 4.8883 5.0081 1371 1372 the Fermi energy is 3.4422 ev 1373 1374! total energy = -29.22294478 Ry 1375 Harris-Foulkes estimate = -29.22294480 Ry 1376 estimated scf accuracy < 0.00000002 Ry 1377 1378 The total energy is the sum of the following terms: 1379 1380 one-electron contribution = -194.31986741 Ry 1381 hartree contribution = 103.86682021 Ry 1382 xc contribution = -11.26553250 Ry 1383 ewald contribution = 72.49907017 Ry 1384 smearing contrib. (-TS) = -0.00343525 Ry 1385 1386 convergence has been achieved in 8 iterations 1387 1388 Forces acting on atoms (cartesian axes, Ry/au): 1389 1390 atom 1 type 1 force = 0.00000000 0.00000000 0.00303756 1391 atom 2 type 1 force = 0.00000000 0.00000000 0.00123154 1392 atom 3 type 1 force = 0.00000000 0.00000000 -0.00252118 1393 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 1394 atom 5 type 1 force = 0.00000000 0.00000000 0.00252118 1395 atom 6 type 1 force = 0.00000000 0.00000000 -0.00123154 1396 atom 7 type 1 force = 0.00000000 0.00000000 -0.00303756 1397 1398 Total force = 0.005848 Total SCF correction = 0.000198 1399 1400 number of scf cycles = 8 1401 number of bfgs steps = 7 1402 1403 energy old = -29.2223642746 Ry 1404 energy new = -29.2229447802 Ry 1405 1406 CASE: energy _new < energy _old 1407 1408 1409 WARNING: bfgs curvature condition failed, Theta= 0.918 1410 new trust radius = 0.1015403462 bohr 1411 new conv_thr = 0.0000000304 Ry 1412 1413 1414ATOMIC_POSITIONS (alat) 1415Al 0.500000001 0.500000001 -2.060440141 1416Al 0.000000000 0.000000000 -1.378597942 1417Al 0.500000001 0.500000001 -0.688505531 1418Al 0.000000000 0.000000000 0.000000000 1419Al 0.500000001 0.500000001 0.688505531 1420Al 0.000000000 0.000000000 1.378597942 1421Al 0.500000001 0.500000001 2.060440141 1422 1423 1424 1425 Writing output data file pwscf.save 1426 Check: negative starting charge= -0.000292 1427 NEW-OLD atomic charge density approx. for the potential 1428 Check: negative starting charge= -0.000292 1429 1430 negative rho (up, down): 2.391E-04 0.000E+00 1431 1432 total cpu time spent up to now is 6.5 secs 1433 1434 per-process dynamical memory: 4.4 Mb 1435 1436 Self-consistent Calculation 1437 1438 iteration # 1 ecut= 12.00 Ry beta= 0.30 1439 Davidson diagonalization with overlap 1440 ethr = 1.00E-06, avg # of iterations = 6.0 1441 1442 negative rho (up, down): 1.324E-04 0.000E+00 1443 1444 total cpu time spent up to now is 6.7 secs 1445 1446 total energy = -29.22243300 Ry 1447 Harris-Foulkes estimate = -29.22348527 Ry 1448 estimated scf accuracy < 0.00229924 Ry 1449 1450 iteration # 2 ecut= 12.00 Ry beta= 0.30 1451 Davidson diagonalization with overlap 1452 ethr = 1.09E-05, avg # of iterations = 3.7 1453 1454 negative rho (up, down): 1.207E-04 0.000E+00 1455 1456 total cpu time spent up to now is 6.8 secs 1457 1458 total energy = -29.22123277 Ry 1459 Harris-Foulkes estimate = -29.22489793 Ry 1460 estimated scf accuracy < 0.03687199 Ry 1461 1462 iteration # 3 ecut= 12.00 Ry beta= 0.30 1463 Davidson diagonalization with overlap 1464 ethr = 1.09E-05, avg # of iterations = 3.0 1465 1466 negative rho (up, down): 9.465E-05 0.000E+00 1467 1468 total cpu time spent up to now is 6.9 secs 1469 1470 total energy = -29.22311740 Ry 1471 Harris-Foulkes estimate = -29.22344139 Ry 1472 estimated scf accuracy < 0.00283847 Ry 1473 1474 iteration # 4 ecut= 12.00 Ry beta= 0.30 1475 Davidson diagonalization with overlap 1476 ethr = 1.09E-05, avg # of iterations = 1.3 1477 1478 negative rho (up, down): 1.223E-05 0.000E+00 1479 1480 total cpu time spent up to now is 6.9 secs 1481 1482 total energy = -29.22327597 Ry 1483 Harris-Foulkes estimate = -29.22327081 Ry 1484 estimated scf accuracy < 0.00003410 Ry 1485 1486 iteration # 5 ecut= 12.00 Ry beta= 0.30 1487 Davidson diagonalization with overlap 1488 ethr = 1.62E-07, avg # of iterations = 4.0 1489 1490 negative rho (up, down): 4.149E-06 0.000E+00 1491 1492 total cpu time spent up to now is 7.0 secs 1493 1494 total energy = -29.22328234 Ry 1495 Harris-Foulkes estimate = -29.22328351 Ry 1496 estimated scf accuracy < 0.00002076 Ry 1497 1498 iteration # 6 ecut= 12.00 Ry beta= 0.30 1499 Davidson diagonalization with overlap 1500 ethr = 9.89E-08, avg # of iterations = 1.0 1501 1502 total cpu time spent up to now is 7.1 secs 1503 1504 total energy = -29.22328343 Ry 1505 Harris-Foulkes estimate = -29.22328311 Ry 1506 estimated scf accuracy < 0.00000171 Ry 1507 1508 iteration # 7 ecut= 12.00 Ry beta= 0.30 1509 Davidson diagonalization with overlap 1510 ethr = 8.15E-09, avg # of iterations = 3.0 1511 1512 total cpu time spent up to now is 7.2 secs 1513 1514 total energy = -29.22328352 Ry 1515 Harris-Foulkes estimate = -29.22328392 Ry 1516 estimated scf accuracy < 0.00000244 Ry 1517 1518 iteration # 8 ecut= 12.00 Ry beta= 0.30 1519 Davidson diagonalization with overlap 1520 ethr = 8.15E-09, avg # of iterations = 2.7 1521 1522 total cpu time spent up to now is 7.3 secs 1523 1524 total energy = -29.22328378 Ry 1525 Harris-Foulkes estimate = -29.22328392 Ry 1526 estimated scf accuracy < 0.00000129 Ry 1527 1528 iteration # 9 ecut= 12.00 Ry beta= 0.30 1529 Davidson diagonalization with overlap 1530 ethr = 6.14E-09, avg # of iterations = 1.3 1531 1532 total cpu time spent up to now is 7.3 secs 1533 1534 End of self-consistent calculation 1535 1536 k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): 1537 1538 -7.3435 -6.7907 -5.9198 -4.6864 -3.1783 -1.4079 0.6283 1.9121 1539 4.5879 5.2459 5.7398 6.3755 6.5240 7.0407 7.6130 1540 1541 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): 1542 1543 -5.0195 -4.4754 -3.6210 -2.4112 -0.9389 -0.5191 -0.0176 0.8357 1544 0.8414 2.0028 2.8206 3.4922 3.9994 5.2081 6.7222 1545 1546 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): 1547 1548 -2.7540 -2.2225 -1.3847 -0.1978 1.0593 1.2405 1.5504 2.3253 1549 2.4519 2.7029 3.3531 3.4499 3.9371 4.8536 5.0410 1550 1551 the Fermi energy is 3.4244 ev 1552 1553! total energy = -29.22328382 Ry 1554 Harris-Foulkes estimate = -29.22328384 Ry 1555 estimated scf accuracy < 0.00000002 Ry 1556 1557 The total energy is the sum of the following terms: 1558 1559 one-electron contribution = -199.64923987 Ry 1560 hartree contribution = 106.51427872 Ry 1561 xc contribution = -11.29287018 Ry 1562 ewald contribution = 75.20832651 Ry 1563 smearing contrib. (-TS) = -0.00377899 Ry 1564 1565 convergence has been achieved in 9 iterations 1566 1567 Forces acting on atoms (cartesian axes, Ry/au): 1568 1569 atom 1 type 1 force = 0.00000000 0.00000000 -0.00047014 1570 atom 2 type 1 force = 0.00000000 0.00000000 0.00007510 1571 atom 3 type 1 force = 0.00000000 0.00000000 0.00015306 1572 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 1573 atom 5 type 1 force = 0.00000000 0.00000000 -0.00015306 1574 atom 6 type 1 force = 0.00000000 0.00000000 -0.00007510 1575 atom 7 type 1 force = 0.00000000 0.00000000 0.00047014 1576 1577 Total force = 0.000707 Total SCF correction = 0.000257 1578 SCF correction compared to forces is large: reduce conv_thr to get better values 1579 1580 number of scf cycles = 9 1581 number of bfgs steps = 8 1582 1583 energy old = -29.2229447802 Ry 1584 energy new = -29.2232838172 Ry 1585 1586 CASE: energy _new < energy _old 1587 1588 new trust radius = 0.0111099171 bohr 1589 new conv_thr = 0.0000000100 Ry 1590 1591 1592ATOMIC_POSITIONS (alat) 1593Al 0.500000001 0.500000001 -2.062535047 1594Al 0.000000000 0.000000000 -1.379672394 1595Al 0.500000001 0.500000001 -0.688715771 1596Al 0.000000000 0.000000000 0.000000000 1597Al 0.500000001 0.500000001 0.688715771 1598Al 0.000000000 0.000000000 1.379672394 1599Al 0.500000001 0.500000001 2.062535047 1600 1601 1602 1603 Writing output data file pwscf.save 1604 Check: negative starting charge= -0.000292 1605 NEW-OLD atomic charge density approx. for the potential 1606 Check: negative starting charge= -0.000293 1607 1608 negative rho (up, down): 2.578E-06 0.000E+00 1609 1610 total cpu time spent up to now is 7.4 secs 1611 1612 per-process dynamical memory: 4.4 Mb 1613 1614 Self-consistent Calculation 1615 1616 iteration # 1 ecut= 12.00 Ry beta= 0.30 1617 Davidson diagonalization with overlap 1618 ethr = 1.00E-06, avg # of iterations = 2.7 1619 1620 Threshold (ethr) on eigenvalues was too large: 1621 Diagonalizing with lowered threshold 1622 1623 Davidson diagonalization with overlap 1624 ethr = 6.02E-08, avg # of iterations = 2.3 1625 1626 negative rho (up, down): 7.835E-07 0.000E+00 1627 1628 total cpu time spent up to now is 7.6 secs 1629 1630 total energy = -29.22328404 Ry 1631 Harris-Foulkes estimate = -29.22328995 Ry 1632 estimated scf accuracy < 0.00001410 Ry 1633 1634 iteration # 2 ecut= 12.00 Ry beta= 0.30 1635 Davidson diagonalization with overlap 1636 ethr = 6.71E-08, avg # of iterations = 2.0 1637 1638 negative rho (up, down): 3.718E-07 0.000E+00 1639 1640 total cpu time spent up to now is 7.7 secs 1641 1642 total energy = -29.22328653 Ry 1643 Harris-Foulkes estimate = -29.22328975 Ry 1644 estimated scf accuracy < 0.00001292 Ry 1645 1646 iteration # 3 ecut= 12.00 Ry beta= 0.30 1647 Davidson diagonalization with overlap 1648 ethr = 6.15E-08, avg # of iterations = 1.7 1649 1650 negative rho (up, down): 4.055E-08 0.000E+00 1651 1652 total cpu time spent up to now is 7.7 secs 1653 1654 total energy = -29.22328801 Ry 1655 Harris-Foulkes estimate = -29.22328811 Ry 1656 estimated scf accuracy < 0.00000080 Ry 1657 1658 iteration # 4 ecut= 12.00 Ry beta= 0.30 1659 Davidson diagonalization with overlap 1660 ethr = 3.81E-09, avg # of iterations = 2.7 1661 1662 total cpu time spent up to now is 7.8 secs 1663 1664 total energy = -29.22328787 Ry 1665 Harris-Foulkes estimate = -29.22328848 Ry 1666 estimated scf accuracy < 0.00000810 Ry 1667 1668 iteration # 5 ecut= 12.00 Ry beta= 0.30 1669 Davidson diagonalization with overlap 1670 ethr = 3.81E-09, avg # of iterations = 2.7 1671 1672 total cpu time spent up to now is 7.9 secs 1673 1674 total energy = -29.22328826 Ry 1675 Harris-Foulkes estimate = -29.22328823 Ry 1676 estimated scf accuracy < 0.00000006 Ry 1677 1678 iteration # 6 ecut= 12.00 Ry beta= 0.30 1679 Davidson diagonalization with overlap 1680 ethr = 2.94E-10, avg # of iterations = 1.7 1681 1682 total cpu time spent up to now is 8.0 secs 1683 1684 End of self-consistent calculation 1685 1686 k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): 1687 1688 -7.3355 -6.7809 -5.9131 -4.6824 -3.1768 -1.4100 0.6241 1.9074 1689 4.5810 5.2543 5.7505 6.3714 6.5316 7.0458 7.6095 1690 1691 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): 1692 1693 -5.0115 -4.4655 -3.6142 -2.4070 -0.9369 -0.5110 -0.0076 0.8395 1694 0.8425 2.0072 2.8171 3.4937 3.9953 5.2061 6.7158 1695 1696 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): 1697 1698 -2.7459 -2.2126 -1.3778 -0.1934 1.0676 1.2429 1.5608 2.3327 1699 2.4602 2.7083 3.3557 3.4549 3.9433 4.8565 5.0373 1700 1701 the Fermi energy is 3.4261 ev 1702 1703! total energy = -29.22328827 Ry 1704 Harris-Foulkes estimate = -29.22328826 Ry 1705 estimated scf accuracy < 6.1E-09 Ry 1706 1707 The total energy is the sum of the following terms: 1708 1709 one-electron contribution = -199.08127591 Ry 1710 hartree contribution = 106.23294652 Ry 1711 xc contribution = -11.28984740 Ry 1712 ewald contribution = 74.91860048 Ry 1713 smearing contrib. (-TS) = -0.00371195 Ry 1714 1715 convergence has been achieved in 6 iterations 1716 1717 Forces acting on atoms (cartesian axes, Ry/au): 1718 1719 atom 1 type 1 force = 0.00000000 0.00000000 -0.00001048 1720 atom 2 type 1 force = 0.00000000 0.00000000 0.00006904 1721 atom 3 type 1 force = 0.00000000 0.00000000 -0.00001890 1722 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 1723 atom 5 type 1 force = 0.00000000 0.00000000 0.00001890 1724 atom 6 type 1 force = 0.00000000 0.00000000 -0.00006904 1725 atom 7 type 1 force = 0.00000000 0.00000000 0.00001048 1726 1727 Total force = 0.000102 Total SCF correction = 0.000034 1728 SCF correction compared to forces is large: reduce conv_thr to get better values 1729 1730 bfgs converged in 10 scf cycles and 9 bfgs steps 1731 (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr) 1732 1733 End of BFGS Geometry Optimization 1734 1735 Final energy = -29.2232882676 Ry 1736Begin final coordinates 1737 1738ATOMIC_POSITIONS (alat) 1739Al 0.500000001 0.500000001 -2.062535047 1740Al 0.000000000 0.000000000 -1.379672394 1741Al 0.500000001 0.500000001 -0.688715771 1742Al 0.000000000 0.000000000 0.000000000 1743Al 0.500000001 0.500000001 0.688715771 1744Al 0.000000000 0.000000000 1.379672394 1745Al 0.500000001 0.500000001 2.062535047 1746End final coordinates 1747 1748 1749 1750 Writing output data file pwscf.save 1751 1752 init_run : 0.08s CPU 0.08s WALL ( 1 calls) 1753 electrons : 6.92s CPU 6.99s WALL ( 10 calls) 1754 update_pot : 0.09s CPU 0.09s WALL ( 9 calls) 1755 forces : 0.24s CPU 0.25s WALL ( 10 calls) 1756 1757 Called by init_run: 1758 wfcinit : 0.06s CPU 0.06s WALL ( 1 calls) 1759 potinit : 0.00s CPU 0.01s WALL ( 1 calls) 1760 1761 Called by electrons: 1762 c_bands : 5.79s CPU 5.89s WALL ( 82 calls) 1763 sum_band : 0.81s CPU 0.79s WALL ( 82 calls) 1764 v_of_rho : 0.21s CPU 0.20s WALL ( 89 calls) 1765 mix_rho : 0.09s CPU 0.11s WALL ( 82 calls) 1766 1767 Called by c_bands: 1768 init_us_2 : 0.12s CPU 0.14s WALL ( 525 calls) 1769 cegterg : 5.65s CPU 5.72s WALL ( 246 calls) 1770 1771 Called by sum_band: 1772 1773 Called by *egterg: 1774 h_psi : 3.71s CPU 3.71s WALL ( 856 calls) 1775 g_psi : 0.04s CPU 0.05s WALL ( 607 calls) 1776 cdiaghg : 0.45s CPU 0.48s WALL ( 817 calls) 1777 1778 Called by h_psi: 1779 h_psi:pot : 3.69s CPU 3.68s WALL ( 856 calls) 1780 h_psi:calbec : 0.40s CPU 0.47s WALL ( 856 calls) 1781 vloc_psi : 2.84s CPU 2.82s WALL ( 856 calls) 1782 add_vuspsi : 0.44s CPU 0.39s WALL ( 856 calls) 1783 1784 General routines 1785 calbec : 0.48s CPU 0.56s WALL ( 976 calls) 1786 fft : 0.10s CPU 0.09s WALL ( 381 calls) 1787 fftw : 2.96s CPU 2.96s WALL ( 21990 calls) 1788 1789 1790 PWSCF : 7.97s CPU 8.06s WALL 1791 1792 1793 This run was terminated on: 10:15:30 12Jul2017 1794 1795=------------------------------------------------------------------------------= 1796 JOB DONE. 1797=------------------------------------------------------------------------------= 1798