1 2 Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:15:30 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.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-08 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 0.9 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 1.0 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 total energy = -29.21996046 Ry 206 Harris-Foulkes estimate = -29.21996045 Ry 207 estimated scf accuracy < 0.00000006 Ry 208 209 iteration # 11 ecut= 12.00 Ry beta= 0.30 210 Davidson diagonalization with overlap 211 ethr = 2.87E-10, avg # of iterations = 4.0 212 213 total cpu time spent up to now is 1.1 secs 214 215 total energy = -29.21996048 Ry 216 Harris-Foulkes estimate = -29.21996052 Ry 217 estimated scf accuracy < 0.00000033 Ry 218 219 iteration # 12 ecut= 12.00 Ry beta= 0.30 220 Davidson diagonalization with overlap 221 ethr = 2.87E-10, avg # of iterations = 2.7 222 223 total cpu time spent up to now is 1.2 secs 224 225 total energy = -29.21996050 Ry 226 Harris-Foulkes estimate = -29.21996050 Ry 227 estimated scf accuracy < 0.00000002 Ry 228 229 iteration # 13 ecut= 12.00 Ry beta= 0.30 230 Davidson diagonalization with overlap 231 ethr = 9.89E-11, avg # of iterations = 1.7 232 233 total cpu time spent up to now is 1.3 secs 234 235 End of self-consistent calculation 236 237 k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): 238 239 -7.0788 -6.5549 -5.7171 -4.5660 -3.1468 -1.4536 0.5133 1.7887 240 4.3700 5.5246 5.9956 6.2186 6.7549 7.2262 7.5006 241 242 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): 243 244 -4.7553 -4.2389 -3.4158 -2.2854 -0.8943 -0.2549 0.2241 0.8007 245 1.0426 2.1355 2.7204 3.5260 3.8937 5.1679 6.5175 246 247 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): 248 249 -2.4877 -1.9829 -1.1748 -0.0654 1.2965 1.3319 1.7996 2.5507 250 2.7203 2.8088 3.4484 3.5990 4.1264 4.9123 4.9359 251 252 the Fermi energy is 3.4735 ev 253 254! total energy = -29.21996050 Ry 255 Harris-Foulkes estimate = -29.21996050 Ry 256 estimated scf accuracy < 4.6E-10 Ry 257 258 The total energy is the sum of the following terms: 259 260 one-electron contribution = -182.01253255 Ry 261 hartree contribution = 97.74834220 Ry 262 xc contribution = -11.20678862 Ry 263 ewald contribution = 66.25386160 Ry 264 smearing contrib. (-TS) = -0.00284313 Ry 265 266 convergence has been achieved in 13 iterations 267 268 Forces acting on atoms (cartesian axes, Ry/au): 269 270 atom 1 type 1 force = 0.00000000 0.00000000 0.01013774 271 atom 2 type 1 force = 0.00000000 0.00000000 -0.00112627 272 atom 3 type 1 force = 0.00000000 0.00000000 0.00255585 273 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 274 atom 5 type 1 force = 0.00000000 0.00000000 -0.00255585 275 atom 6 type 1 force = 0.00000000 0.00000000 0.00112627 276 atom 7 type 1 force = 0.00000000 0.00000000 -0.01013774 277 278 Total force = 0.014871 Total SCF correction = 0.000029 279 280 BFGS Geometry Optimization 281 282 number of scf cycles = 1 283 number of bfgs steps = 0 284 285 energy new = -29.2199605024 Ry 286 287 new trust radius = 0.0101377419 bohr 288 new conv_thr = 0.0000000100 Ry 289 290 291ATOMIC_POSITIONS (alat) 292Al 0.500000000 0.500000000 -2.119408409 293Al 0.000000000 0.000000000 -1.414425372 294Al 0.500000000 0.500000000 -0.706625064 295Al 0.000000000 0.000000000 0.000000000 296Al 0.500000000 0.500000000 0.706625064 297Al 0.000000000 0.000000000 1.414425372 298Al 0.500000000 0.500000000 2.119408409 299 300 301 302 Writing output data file pwscf.save 303 Check: negative starting charge= -0.000275 304 NEW-OLD atomic charge density approx. for the potential 305 Check: negative starting charge= -0.000280 306 307 negative rho (up, down): 1.784E-06 0.000E+00 308 309 total cpu time spent up to now is 1.4 secs 310 311 per-process dynamical memory: 4.2 Mb 312 313 Self-consistent Calculation 314 315 iteration # 1 ecut= 12.00 Ry beta= 0.30 316 Davidson diagonalization with overlap 317 ethr = 1.00E-06, avg # of iterations = 2.7 318 319 Threshold (ethr) on eigenvalues was too large: 320 Diagonalizing with lowered threshold 321 322 Davidson diagonalization with overlap 323 ethr = 6.16E-08, avg # of iterations = 2.0 324 325 negative rho (up, down): 2.914E-07 0.000E+00 326 327 total cpu time spent up to now is 1.6 secs 328 329 total energy = -29.22017129 Ry 330 Harris-Foulkes estimate = -29.22017637 Ry 331 estimated scf accuracy < 0.00001296 Ry 332 333 iteration # 2 ecut= 12.00 Ry beta= 0.30 334 Davidson diagonalization with overlap 335 ethr = 6.17E-08, avg # of iterations = 2.7 336 337 negative rho (up, down): 1.173E-07 0.000E+00 338 339 total cpu time spent up to now is 1.7 secs 340 341 total energy = -29.22017070 Ry 342 Harris-Foulkes estimate = -29.22017413 Ry 343 estimated scf accuracy < 0.00001362 Ry 344 345 iteration # 3 ecut= 12.00 Ry beta= 0.30 346 Davidson diagonalization with overlap 347 ethr = 6.17E-08, avg # of iterations = 2.0 348 349 negative rho (up, down): 2.738E-08 0.000E+00 350 351 total cpu time spent up to now is 1.7 secs 352 353 total energy = -29.22016996 Ry 354 Harris-Foulkes estimate = -29.22017641 Ry 355 estimated scf accuracy < 0.00007894 Ry 356 357 iteration # 4 ecut= 12.00 Ry beta= 0.30 358 Davidson diagonalization with overlap 359 ethr = 6.17E-08, avg # of iterations = 2.0 360 361 total cpu time spent up to now is 1.8 secs 362 363 total energy = -29.22017324 Ry 364 Harris-Foulkes estimate = -29.22017352 Ry 365 estimated scf accuracy < 0.00000185 Ry 366 367 iteration # 5 ecut= 12.00 Ry beta= 0.30 368 Davidson diagonalization with overlap 369 ethr = 8.82E-09, avg # of iterations = 1.7 370 371 total cpu time spent up to now is 1.9 secs 372 373 total energy = -29.22017342 Ry 374 Harris-Foulkes estimate = -29.22017339 Ry 375 estimated scf accuracy < 0.00000012 Ry 376 377 iteration # 6 ecut= 12.00 Ry beta= 0.30 378 Davidson diagonalization with overlap 379 ethr = 5.48E-10, avg # of iterations = 2.0 380 381 total cpu time spent up to now is 2.0 secs 382 383 total energy = -29.22017344 Ry 384 Harris-Foulkes estimate = -29.22017343 Ry 385 estimated scf accuracy < 0.00000001 Ry 386 387 iteration # 7 ecut= 12.00 Ry beta= 0.30 388 Davidson diagonalization with overlap 389 ethr = 6.68E-11, avg # of iterations = 2.3 390 391 total cpu time spent up to now is 2.0 secs 392 393 End of self-consistent calculation 394 395 k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): 396 397 -7.0838 -6.5614 -5.7285 -4.5718 -3.1456 -1.4515 0.5171 1.7927 398 4.3755 5.5194 5.9886 6.2244 6.7417 7.2241 7.5026 399 400 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): 401 402 -4.7604 -4.2454 -3.4272 -2.2913 -0.8933 -0.2600 0.2175 0.8026 403 1.0309 2.1292 2.7240 3.5269 3.8967 5.1704 6.5227 404 405 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): 406 407 -2.4928 -1.9895 -1.1865 -0.0716 1.2972 1.3267 1.7927 2.5380 408 2.7152 2.8076 3.4448 3.5919 4.1161 4.9139 4.9393 409 410 the Fermi energy is 3.4722 ev 411 412! total energy = -29.22017344 Ry 413 Harris-Foulkes estimate = -29.22017344 Ry 414 estimated scf accuracy < 7.7E-09 Ry 415 416 The total energy is the sum of the following terms: 417 418 one-electron contribution = -182.37596092 Ry 419 hartree contribution = 97.92891243 Ry 420 xc contribution = -11.20942485 Ry 421 ewald contribution = 66.43919263 Ry 422 smearing contrib. (-TS) = -0.00289273 Ry 423 424 convergence has been achieved in 7 iterations 425 426 Forces acting on atoms (cartesian axes, Ry/au): 427 428 atom 1 type 1 force = 0.00000000 0.00000000 0.00948799 429 atom 2 type 1 force = 0.00000000 0.00000000 -0.00038799 430 atom 3 type 1 force = 0.00000000 0.00000000 0.00221929 431 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 432 atom 5 type 1 force = 0.00000000 0.00000000 -0.00221929 433 atom 6 type 1 force = 0.00000000 0.00000000 0.00038799 434 atom 7 type 1 force = 0.00000000 0.00000000 -0.00948799 435 436 Total force = 0.013791 Total SCF correction = 0.000126 437 438 number of scf cycles = 2 439 number of bfgs steps = 1 440 441 energy old = -29.2199605024 Ry 442 energy new = -29.2201734371 Ry 443 444 CASE: energy _new < energy _old 445 446 447 WARNING: bfgs curvature condition failed, Theta= 0.865 448 new trust radius = 0.0111515161 bohr 449 new conv_thr = 0.0000000002 Ry 450 451 452ATOMIC_POSITIONS (alat) 453Al 0.500000000 0.500000000 -2.117305658 454Al 0.000000000 0.000000000 -1.414555684 455Al 0.500000000 0.500000000 -0.706121724 456Al 0.000000000 0.000000000 0.000000000 457Al 0.500000000 0.500000000 0.706121724 458Al 0.000000000 0.000000000 1.414555684 459Al 0.500000000 0.500000000 2.117305658 460 461 462 463 Writing output data file pwscf.save 464 Check: negative starting charge= -0.000280 465 NEW-OLD atomic charge density approx. for the potential 466 Check: negative starting charge= -0.000284 467 468 negative rho (up, down): 2.258E-06 0.000E+00 469 470 total cpu time spent up to now is 2.1 secs 471 472 per-process dynamical memory: 4.3 Mb 473 474 Self-consistent Calculation 475 476 iteration # 1 ecut= 12.00 Ry beta= 0.30 477 Davidson diagonalization with overlap 478 ethr = 1.00E-06, avg # of iterations = 2.7 479 480 Threshold (ethr) on eigenvalues was too large: 481 Diagonalizing with lowered threshold 482 483 Davidson diagonalization with overlap 484 ethr = 7.08E-08, avg # of iterations = 1.7 485 486 negative rho (up, down): 3.999E-07 0.000E+00 487 488 total cpu time spent up to now is 2.3 secs 489 490 total energy = -29.22038570 Ry 491 Harris-Foulkes estimate = -29.22039148 Ry 492 estimated scf accuracy < 0.00001471 Ry 493 494 iteration # 2 ecut= 12.00 Ry beta= 0.30 495 Davidson diagonalization with overlap 496 ethr = 7.00E-08, avg # of iterations = 2.7 497 498 negative rho (up, down): 2.491E-07 0.000E+00 499 500 total cpu time spent up to now is 2.4 secs 501 502 total energy = -29.22038220 Ry 503 Harris-Foulkes estimate = -29.22039091 Ry 504 estimated scf accuracy < 0.00006324 Ry 505 506 iteration # 3 ecut= 12.00 Ry beta= 0.30 507 Davidson diagonalization with overlap 508 ethr = 7.00E-08, avg # of iterations = 2.0 509 510 negative rho (up, down): 3.307E-08 0.000E+00 511 512 total cpu time spent up to now is 2.5 secs 513 514 total energy = -29.22038625 Ry 515 Harris-Foulkes estimate = -29.22039016 Ry 516 estimated scf accuracy < 0.00004756 Ry 517 518 iteration # 4 ecut= 12.00 Ry beta= 0.30 519 Davidson diagonalization with overlap 520 ethr = 7.00E-08, avg # of iterations = 2.0 521 522 total cpu time spent up to now is 2.5 secs 523 524 total energy = -29.22038818 Ry 525 Harris-Foulkes estimate = -29.22038841 Ry 526 estimated scf accuracy < 0.00000126 Ry 527 528 iteration # 5 ecut= 12.00 Ry beta= 0.30 529 Davidson diagonalization with overlap 530 ethr = 6.02E-09, avg # of iterations = 2.0 531 532 total cpu time spent up to now is 2.6 secs 533 534 total energy = -29.22038835 Ry 535 Harris-Foulkes estimate = -29.22038832 Ry 536 estimated scf accuracy < 0.00000013 Ry 537 538 iteration # 6 ecut= 12.00 Ry beta= 0.30 539 Davidson diagonalization with overlap 540 ethr = 6.34E-10, avg # of iterations = 1.7 541 542 total cpu time spent up to now is 2.7 secs 543 544 total energy = -29.22038838 Ry 545 Harris-Foulkes estimate = -29.22038837 Ry 546 estimated scf accuracy < 0.00000001 Ry 547 548 iteration # 7 ecut= 12.00 Ry beta= 0.30 549 Davidson diagonalization with overlap 550 ethr = 5.31E-11, avg # of iterations = 2.3 551 552 total cpu time spent up to now is 2.8 secs 553 554 total energy = -29.22038838 Ry 555 Harris-Foulkes estimate = -29.22038838 Ry 556 estimated scf accuracy < 4.8E-09 Ry 557 558 iteration # 8 ecut= 12.00 Ry beta= 0.30 559 Davidson diagonalization with overlap 560 ethr = 2.26E-11, avg # of iterations = 1.7 561 562 total cpu time spent up to now is 2.8 secs 563 564 End of self-consistent calculation 565 566 k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): 567 568 -7.0895 -6.5687 -5.7406 -4.5779 -3.1443 -1.4492 0.5214 1.7970 569 4.3816 5.5134 5.9806 6.2305 6.7278 7.2215 7.5045 570 571 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): 572 573 -4.7661 -4.2527 -3.4394 -2.2976 -0.8924 -0.2657 0.2101 0.8046 574 1.0185 2.1225 2.7279 3.5278 3.9002 5.1730 6.5285 575 576 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): 577 578 -2.4985 -1.9968 -1.1988 -0.0781 1.2978 1.3209 1.7850 2.5245 579 2.7094 2.8061 3.4410 3.5844 4.1052 4.9154 4.9429 580 581 the Fermi energy is 3.4709 ev 582 583! total energy = -29.22038838 Ry 584 Harris-Foulkes estimate = -29.22038838 Ry 585 estimated scf accuracy < 1.3E-10 Ry 586 587 The total energy is the sum of the following terms: 588 589 one-electron contribution = -182.78621891 Ry 590 hartree contribution = 98.13191055 Ry 591 xc contribution = -11.21232444 Ry 592 ewald contribution = 66.64918909 Ry 593 smearing contrib. (-TS) = -0.00294467 Ry 594 595 convergence has been achieved in 8 iterations 596 597 Forces acting on atoms (cartesian axes, Ry/au): 598 599 atom 1 type 1 force = 0.00000000 0.00000000 0.00879077 600 atom 2 type 1 force = 0.00000000 0.00000000 0.00036227 601 atom 3 type 1 force = 0.00000000 0.00000000 0.00190365 602 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 603 atom 5 type 1 force = 0.00000000 0.00000000 -0.00190365 604 atom 6 type 1 force = 0.00000000 0.00000000 -0.00036227 605 atom 7 type 1 force = 0.00000000 0.00000000 -0.00879077 606 607 Total force = 0.012730 Total SCF correction = 0.000009 608 609 number of scf cycles = 3 610 number of bfgs steps = 2 611 612 energy old = -29.2201734371 Ry 613 energy new = -29.2203883776 Ry 614 615 CASE: energy _new < energy _old 616 617 new trust radius = 0.0167272742 bohr 618 new conv_thr = 0.0000000002 Ry 619 620 621ATOMIC_POSITIONS (alat) 622Al 0.500000000 0.500000000 -2.114151533 623Al 0.000000000 0.000000000 -1.414549832 624Al 0.500000000 0.500000000 -0.705408941 625Al 0.000000000 0.000000000 0.000000000 626Al 0.500000000 0.500000000 0.705408941 627Al 0.000000000 0.000000000 1.414549832 628Al 0.500000000 0.500000000 2.114151533 629 630 631 632 Writing output data file pwscf.save 633 Check: negative starting charge= -0.000284 634 NEW-OLD atomic charge density approx. for the potential 635 Check: negative starting charge= -0.000288 636 637 negative rho (up, down): 7.297E-06 0.000E+00 638 639 total cpu time spent up to now is 2.9 secs 640 641 per-process dynamical memory: 4.3 Mb 642 643 Self-consistent Calculation 644 645 iteration # 1 ecut= 12.00 Ry beta= 0.30 646 Davidson diagonalization with overlap 647 ethr = 1.00E-06, avg # of iterations = 3.0 648 649 negative rho (up, down): 2.616E-06 0.000E+00 650 651 total cpu time spent up to now is 3.0 secs 652 653 total energy = -29.22067237 Ry 654 Harris-Foulkes estimate = -29.22068429 Ry 655 estimated scf accuracy < 0.00003046 Ry 656 657 iteration # 2 ecut= 12.00 Ry beta= 0.30 658 Davidson diagonalization with overlap 659 ethr = 1.45E-07, avg # of iterations = 2.3 660 661 negative rho (up, down): 1.034E-06 0.000E+00 662 663 total cpu time spent up to now is 3.1 secs 664 665 total energy = -29.22067513 Ry 666 Harris-Foulkes estimate = -29.22067996 Ry 667 estimated scf accuracy < 0.00001661 Ry 668 669 iteration # 3 ecut= 12.00 Ry beta= 0.30 670 Davidson diagonalization with overlap 671 ethr = 7.91E-08, avg # of iterations = 2.3 672 673 negative rho (up, down): 6.094E-07 0.000E+00 674 675 total cpu time spent up to now is 3.2 secs 676 677 total energy = -29.22067434 Ry 678 Harris-Foulkes estimate = -29.22068072 Ry 679 estimated scf accuracy < 0.00005991 Ry 680 681 iteration # 4 ecut= 12.00 Ry beta= 0.30 682 Davidson diagonalization with overlap 683 ethr = 7.91E-08, avg # of iterations = 2.0 684 685 negative rho (up, down): 4.536E-08 0.000E+00 686 687 total cpu time spent up to now is 3.3 secs 688 689 total energy = -29.22067763 Ry 690 Harris-Foulkes estimate = -29.22067900 Ry 691 estimated scf accuracy < 0.00001509 Ry 692 693 iteration # 5 ecut= 12.00 Ry beta= 0.30 694 Davidson diagonalization with overlap 695 ethr = 7.18E-08, avg # of iterations = 1.3 696 697 total cpu time spent up to now is 3.4 secs 698 699 total energy = -29.22067840 Ry 700 Harris-Foulkes estimate = -29.22067831 Ry 701 estimated scf accuracy < 0.00000030 Ry 702 703 iteration # 6 ecut= 12.00 Ry beta= 0.30 704 Davidson diagonalization with overlap 705 ethr = 1.43E-09, avg # of iterations = 3.0 706 707 total cpu time spent up to now is 3.4 secs 708 709 total energy = -29.22067845 Ry 710 Harris-Foulkes estimate = -29.22067847 Ry 711 estimated scf accuracy < 0.00000021 Ry 712 713 iteration # 7 ecut= 12.00 Ry beta= 0.30 714 Davidson diagonalization with overlap 715 ethr = 9.90E-10, avg # of iterations = 2.0 716 717 total cpu time spent up to now is 3.5 secs 718 719 total energy = -29.22067847 Ry 720 Harris-Foulkes estimate = -29.22067849 Ry 721 estimated scf accuracy < 0.00000023 Ry 722 723 iteration # 8 ecut= 12.00 Ry beta= 0.30 724 Davidson diagonalization with overlap 725 ethr = 9.90E-10, avg # of iterations = 1.3 726 727 total cpu time spent up to now is 3.6 secs 728 729 total energy = -29.22067848 Ry 730 Harris-Foulkes estimate = -29.22067848 Ry 731 estimated scf accuracy < 0.00000001 Ry 732 733 iteration # 9 ecut= 12.00 Ry beta= 0.30 734 Davidson diagonalization with overlap 735 ethr = 4.99E-11, avg # of iterations = 2.7 736 737 total cpu time spent up to now is 3.7 secs 738 739 total energy = -29.22067848 Ry 740 Harris-Foulkes estimate = -29.22067848 Ry 741 estimated scf accuracy < 0.00000001 Ry 742 743 iteration # 10 ecut= 12.00 Ry beta= 0.30 744 Davidson diagonalization with overlap 745 ethr = 4.99E-11, avg # of iterations = 1.7 746 747 total cpu time spent up to now is 3.7 secs 748 749 End of self-consistent calculation 750 751 k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): 752 753 -7.0985 -6.5800 -5.7578 -4.5866 -3.1429 -1.4458 0.5278 1.8036 754 4.3909 5.5041 5.9682 6.2397 6.7079 7.2171 7.5077 755 756 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): 757 758 -4.7750 -4.2641 -3.4566 -2.3066 -0.8914 -0.2747 0.1985 0.8077 759 1.0010 2.1129 2.7339 3.5288 3.9054 5.1769 6.5374 760 761 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): 762 763 -2.5075 -2.0083 -1.2164 -0.0875 1.2982 1.3117 1.7730 2.5054 764 2.7002 2.8035 3.4351 3.5736 4.0897 4.9170 4.9486 765 766 the Fermi energy is 3.4688 ev 767 768! total energy = -29.22067848 Ry 769 Harris-Foulkes estimate = -29.22067848 Ry 770 estimated scf accuracy < 8.9E-11 Ry 771 772 The total energy is the sum of the following terms: 773 774 one-electron contribution = -183.42696369 Ry 775 hartree contribution = 98.44953259 Ry 776 xc contribution = -11.21670532 Ry 777 ewald contribution = 66.97647231 Ry 778 smearing contrib. (-TS) = -0.00301437 Ry 779 780 convergence has been achieved in 10 iterations 781 782 Forces acting on atoms (cartesian axes, Ry/au): 783 784 atom 1 type 1 force = 0.00000000 0.00000000 0.00777648 785 atom 2 type 1 force = 0.00000000 0.00000000 0.00139402 786 atom 3 type 1 force = 0.00000000 0.00000000 0.00149174 787 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 788 atom 5 type 1 force = 0.00000000 0.00000000 -0.00149174 789 atom 6 type 1 force = 0.00000000 0.00000000 -0.00139402 790 atom 7 type 1 force = 0.00000000 0.00000000 -0.00777648 791 792 Total force = 0.011370 Total SCF correction = 0.000016 793 794 number of scf cycles = 4 795 number of bfgs steps = 3 796 797 energy old = -29.2203883776 Ry 798 energy new = -29.2206784821 Ry 799 800 CASE: energy _new < energy _old 801 802 new trust radius = 0.0250909113 bohr 803 new conv_thr = 0.0000000003 Ry 804 805 806ATOMIC_POSITIONS (alat) 807Al 0.500000000 0.500000000 -2.109420344 808Al 0.000000000 0.000000000 -1.414245380 809Al 0.500000000 0.500000000 -0.704391345 810Al 0.000000000 0.000000000 0.000000000 811Al 0.500000000 0.500000000 0.704391345 812Al 0.000000000 0.000000000 1.414245380 813Al 0.500000000 0.500000000 2.109420344 814 815 816 817 Writing output data file pwscf.save 818 Check: negative starting charge= -0.000288 819 NEW-OLD atomic charge density approx. for the potential 820 Check: negative starting charge= -0.000291 821 822 negative rho (up, down): 1.854E-05 0.000E+00 823 824 total cpu time spent up to now is 3.8 secs 825 826 per-process dynamical memory: 4.3 Mb 827 828 Self-consistent Calculation 829 830 iteration # 1 ecut= 12.00 Ry beta= 0.30 831 Davidson diagonalization with overlap 832 ethr = 1.00E-06, avg # of iterations = 3.7 833 834 negative rho (up, down): 8.036E-06 0.000E+00 835 836 total cpu time spent up to now is 4.0 secs 837 838 total energy = -29.22103756 Ry 839 Harris-Foulkes estimate = -29.22106416 Ry 840 estimated scf accuracy < 0.00006701 Ry 841 842 iteration # 2 ecut= 12.00 Ry beta= 0.30 843 Davidson diagonalization with overlap 844 ethr = 3.19E-07, avg # of iterations = 2.0 845 846 negative rho (up, down): 5.168E-06 0.000E+00 847 848 total cpu time spent up to now is 4.1 secs 849 850 total energy = -29.22104074 Ry 851 Harris-Foulkes estimate = -29.22105647 Ry 852 estimated scf accuracy < 0.00006090 Ry 853 854 iteration # 3 ecut= 12.00 Ry beta= 0.30 855 Davidson diagonalization with overlap 856 ethr = 2.90E-07, avg # of iterations = 2.0 857 858 negative rho (up, down): 3.769E-06 0.000E+00 859 860 total cpu time spent up to now is 4.1 secs 861 862 total energy = -29.22103925 Ry 863 Harris-Foulkes estimate = -29.22106081 Ry 864 estimated scf accuracy < 0.00024096 Ry 865 866 iteration # 4 ecut= 12.00 Ry beta= 0.30 867 Davidson diagonalization with overlap 868 ethr = 2.90E-07, avg # of iterations = 2.0 869 870 negative rho (up, down): 8.199E-07 0.000E+00 871 872 total cpu time spent up to now is 4.2 secs 873 874 total energy = -29.22105068 Ry 875 Harris-Foulkes estimate = -29.22105216 Ry 876 estimated scf accuracy < 0.00001363 Ry 877 878 iteration # 5 ecut= 12.00 Ry beta= 0.30 879 Davidson diagonalization with overlap 880 ethr = 6.49E-08, avg # of iterations = 1.0 881 882 total cpu time spent up to now is 4.3 secs 883 884 total energy = -29.22105162 Ry 885 Harris-Foulkes estimate = -29.22105143 Ry 886 estimated scf accuracy < 0.00000065 Ry 887 888 iteration # 6 ecut= 12.00 Ry beta= 0.30 889 Davidson diagonalization with overlap 890 ethr = 3.12E-09, avg # of iterations = 2.3 891 892 total cpu time spent up to now is 4.4 secs 893 894 total energy = -29.22105173 Ry 895 Harris-Foulkes estimate = -29.22105173 Ry 896 estimated scf accuracy < 0.00000022 Ry 897 898 iteration # 7 ecut= 12.00 Ry beta= 0.30 899 Davidson diagonalization with overlap 900 ethr = 1.07E-09, avg # of iterations = 2.3 901 902 total cpu time spent up to now is 4.4 secs 903 904 total energy = -29.22105176 Ry 905 Harris-Foulkes estimate = -29.22105178 Ry 906 estimated scf accuracy < 0.00000018 Ry 907 908 iteration # 8 ecut= 12.00 Ry beta= 0.30 909 Davidson diagonalization with overlap 910 ethr = 8.61E-10, avg # of iterations = 1.3 911 912 total cpu time spent up to now is 4.5 secs 913 914 total energy = -29.22105177 Ry 915 Harris-Foulkes estimate = -29.22105177 Ry 916 estimated scf accuracy < 1.9E-09 Ry 917 918 iteration # 9 ecut= 12.00 Ry beta= 0.30 919 Davidson diagonalization with overlap 920 ethr = 8.83E-12, avg # of iterations = 3.3 921 922 total cpu time spent up to now is 4.6 secs 923 924 total energy = -29.22105177 Ry 925 Harris-Foulkes estimate = -29.22105177 Ry 926 estimated scf accuracy < 3.9E-09 Ry 927 928 iteration # 10 ecut= 12.00 Ry beta= 0.30 929 Davidson diagonalization with overlap 930 ethr = 8.83E-12, avg # of iterations = 2.0 931 932 total cpu time spent up to now is 4.7 secs 933 934 End of self-consistent calculation 935 936 k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): 937 938 -7.1125 -6.5978 -5.7822 -4.5990 -3.1414 -1.4407 0.5374 1.8136 939 4.4052 5.4894 5.9486 6.2530 6.6796 7.2096 7.5128 940 941 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): 942 943 -4.7890 -4.2818 -3.4813 -2.3194 -0.8906 -0.2889 0.1804 0.8123 944 0.9760 2.0992 2.7427 3.5296 3.9135 5.1824 6.5510 945 946 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): 947 948 -2.5216 -2.0263 -1.2414 -0.1009 1.2973 1.2981 1.7540 2.4780 949 2.6859 2.7989 3.4263 3.5583 4.0675 4.9184 4.9570 950 951 the Fermi energy is 3.4654 ev 952 953! total energy = -29.22105177 Ry 954 Harris-Foulkes estimate = -29.22105177 Ry 955 estimated scf accuracy < 4.3E-11 Ry 956 957 The total energy is the sum of the following terms: 958 959 one-electron contribution = -184.42601737 Ry 960 hartree contribution = 98.94515292 Ry 961 xc contribution = -11.22332557 Ry 962 ewald contribution = 67.48625113 Ry 963 smearing contrib. (-TS) = -0.00311289 Ry 964 965 convergence has been achieved in 10 iterations 966 967 Forces acting on atoms (cartesian axes, Ry/au): 968 969 atom 1 type 1 force = 0.00000000 0.00000000 0.00629204 970 atom 2 type 1 force = 0.00000000 0.00000000 0.00280770 971 atom 3 type 1 force = 0.00000000 0.00000000 0.00097010 972 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 973 atom 5 type 1 force = 0.00000000 0.00000000 -0.00097010 974 atom 6 type 1 force = 0.00000000 0.00000000 -0.00280770 975 atom 7 type 1 force = 0.00000000 0.00000000 -0.00629204 976 977 Total force = 0.009840 Total SCF correction = 0.000011 978 979 number of scf cycles = 5 980 number of bfgs steps = 4 981 982 energy old = -29.2206784821 Ry 983 energy new = -29.2210517739 Ry 984 985 CASE: energy _new < energy _old 986 987 new trust radius = 0.0376363669 bohr 988 new conv_thr = 0.0000000004 Ry 989 990 991ATOMIC_POSITIONS (alat) 992Al 0.500000000 0.500000000 -2.102323562 993Al 0.000000000 0.000000000 -1.413319671 994Al 0.500000000 0.500000000 -0.702926056 995Al 0.000000000 0.000000000 0.000000000 996Al 0.500000000 0.500000000 0.702926056 997Al 0.000000000 0.000000000 1.413319671 998Al 0.500000000 0.500000000 2.102323562 999 1000 1001 1002 Writing output data file pwscf.save 1003 Check: negative starting charge= -0.000291 1004 NEW-OLD atomic charge density approx. for the potential 1005 Check: negative starting charge= -0.000289 1006 1007 negative rho (up, down): 4.108E-05 0.000E+00 1008 1009 total cpu time spent up to now is 4.8 secs 1010 1011 per-process dynamical memory: 4.3 Mb 1012 1013 Self-consistent Calculation 1014 1015 iteration # 1 ecut= 12.00 Ry beta= 0.30 1016 Davidson diagonalization with overlap 1017 ethr = 1.00E-06, avg # of iterations = 4.3 1018 1019 negative rho (up, down): 2.062E-05 0.000E+00 1020 1021 total cpu time spent up to now is 4.9 secs 1022 1023 total energy = -29.22145747 Ry 1024 Harris-Foulkes estimate = -29.22151606 Ry 1025 estimated scf accuracy < 0.00014574 Ry 1026 1027 iteration # 2 ecut= 12.00 Ry beta= 0.30 1028 Davidson diagonalization with overlap 1029 ethr = 6.94E-07, avg # of iterations = 2.3 1030 1031 negative rho (up, down): 1.650E-05 0.000E+00 1032 1033 total cpu time spent up to now is 5.0 secs 1034 1035 total energy = -29.22144098 Ry 1036 Harris-Foulkes estimate = -29.22151381 Ry 1037 estimated scf accuracy < 0.00041091 Ry 1038 1039 iteration # 3 ecut= 12.00 Ry beta= 0.30 1040 Davidson diagonalization with overlap 1041 ethr = 6.94E-07, avg # of iterations = 2.3 1042 1043 negative rho (up, down): 1.173E-05 0.000E+00 1044 1045 total cpu time spent up to now is 5.1 secs 1046 1047 total energy = -29.22145942 Ry 1048 Harris-Foulkes estimate = -29.22151776 Ry 1049 estimated scf accuracy < 0.00068027 Ry 1050 1051 iteration # 4 ecut= 12.00 Ry beta= 0.30 1052 Davidson diagonalization with overlap 1053 ethr = 6.94E-07, avg # of iterations = 2.0 1054 1055 negative rho (up, down): 3.737E-06 0.000E+00 1056 1057 total cpu time spent up to now is 5.1 secs 1058 1059 total energy = -29.22148944 Ry 1060 Harris-Foulkes estimate = -29.22149113 Ry 1061 estimated scf accuracy < 0.00001300 Ry 1062 1063 iteration # 5 ecut= 12.00 Ry beta= 0.30 1064 Davidson diagonalization with overlap 1065 ethr = 6.19E-08, avg # of iterations = 1.7 1066 1067 total cpu time spent up to now is 5.2 secs 1068 1069 total energy = -29.22149073 Ry 1070 Harris-Foulkes estimate = -29.22149037 Ry 1071 estimated scf accuracy < 0.00000124 Ry 1072 1073 iteration # 6 ecut= 12.00 Ry beta= 0.30 1074 Davidson diagonalization with overlap 1075 ethr = 5.91E-09, avg # of iterations = 2.3 1076 1077 total cpu time spent up to now is 5.3 secs 1078 1079 total energy = -29.22149092 Ry 1080 Harris-Foulkes estimate = -29.22149091 Ry 1081 estimated scf accuracy < 0.00000030 Ry 1082 1083 iteration # 7 ecut= 12.00 Ry beta= 0.30 1084 Davidson diagonalization with overlap 1085 ethr = 1.42E-09, avg # of iterations = 2.3 1086 1087 total cpu time spent up to now is 5.4 secs 1088 1089 total energy = -29.22149095 Ry 1090 Harris-Foulkes estimate = -29.22149102 Ry 1091 estimated scf accuracy < 0.00000032 Ry 1092 1093 iteration # 8 ecut= 12.00 Ry beta= 0.30 1094 Davidson diagonalization with overlap 1095 ethr = 1.42E-09, avg # of iterations = 1.7 1096 1097 total cpu time spent up to now is 5.5 secs 1098 1099 total energy = -29.22149099 Ry 1100 Harris-Foulkes estimate = -29.22149099 Ry 1101 estimated scf accuracy < 8.1E-09 Ry 1102 1103 iteration # 9 ecut= 12.00 Ry beta= 0.30 1104 Davidson diagonalization with overlap 1105 ethr = 3.86E-11, avg # of iterations = 2.3 1106 1107 total cpu time spent up to now is 5.5 secs 1108 1109 total energy = -29.22149099 Ry 1110 Harris-Foulkes estimate = -29.22149099 Ry 1111 estimated scf accuracy < 5.4E-10 Ry 1112 1113 iteration # 10 ecut= 12.00 Ry beta= 0.30 1114 Davidson diagonalization with overlap 1115 ethr = 2.59E-12, avg # of iterations = 2.0 1116 1117 total cpu time spent up to now is 5.6 secs 1118 1119 End of self-consistent calculation 1120 1121 k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): 1122 1123 -7.1346 -6.6254 -5.8169 -4.6167 -3.1402 -1.4334 0.5519 1.8287 1124 4.4271 5.4661 5.9179 6.2721 6.6392 7.1966 7.5209 1125 1126 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): 1127 1128 -4.8111 -4.3095 -3.5162 -2.3377 -0.8905 -0.3112 0.1521 0.8189 1129 0.9405 2.0797 2.7558 3.5300 3.9259 5.1905 6.5717 1130 1131 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): 1132 1133 -2.5438 -2.0543 -1.2771 -0.1200 1.2744 1.2969 1.7244 2.4391 1134 2.6633 2.7905 3.4134 3.5364 4.0360 4.9190 4.9699 1135 1136 the Fermi energy is 3.4602 ev 1137 1138! total energy = -29.22149099 Ry 1139 Harris-Foulkes estimate = -29.22149099 Ry 1140 estimated scf accuracy < 3.6E-11 Ry 1141 1142 The total energy is the sum of the following terms: 1143 1144 one-electron contribution = -185.98709506 Ry 1145 hartree contribution = 99.71975503 Ry 1146 xc contribution = -11.23334063 Ry 1147 ewald contribution = 68.28245065 Ry 1148 smearing contrib. (-TS) = -0.00326098 Ry 1149 1150 convergence has been achieved in 10 iterations 1151 1152 Forces acting on atoms (cartesian axes, Ry/au): 1153 1154 atom 1 type 1 force = 0.00000000 0.00000000 0.00411023 1155 atom 2 type 1 force = 0.00000000 0.00000000 0.00472766 1156 atom 3 type 1 force = 0.00000000 0.00000000 0.00032917 1157 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 1158 atom 5 type 1 force = 0.00000000 0.00000000 -0.00032917 1159 atom 6 type 1 force = 0.00000000 0.00000000 -0.00472766 1160 atom 7 type 1 force = 0.00000000 0.00000000 -0.00411023 1161 1162 Total force = 0.008872 Total SCF correction = 0.000010 1163 1164 number of scf cycles = 6 1165 number of bfgs steps = 5 1166 1167 energy old = -29.2210517739 Ry 1168 energy new = -29.2214909918 Ry 1169 1170 CASE: energy _new < energy _old 1171 1172 new trust radius = 0.0564545504 bohr 1173 new conv_thr = 0.0000000004 Ry 1174 1175 1176ATOMIC_POSITIONS (alat) 1177Al 0.500000000 0.500000000 -2.091678388 1178Al 0.000000000 0.000000000 -1.411069020 1179Al 0.500000000 0.500000000 -0.700801833 1180Al 0.000000000 0.000000000 0.000000000 1181Al 0.500000000 0.500000000 0.700801833 1182Al 0.000000000 0.000000000 1.411069020 1183Al 0.500000000 0.500000000 2.091678388 1184 1185 1186 1187 Writing output data file pwscf.save 1188 Check: negative starting charge= -0.000289 1189 NEW-OLD atomic charge density approx. for the potential 1190 Check: negative starting charge= -0.000284 1191 1192 negative rho (up, down): 8.327E-05 0.000E+00 1193 1194 total cpu time spent up to now is 5.7 secs 1195 1196 per-process dynamical memory: 4.3 Mb 1197 1198 Self-consistent Calculation 1199 1200 iteration # 1 ecut= 12.00 Ry beta= 0.30 1201 Davidson diagonalization with overlap 1202 ethr = 1.00E-06, avg # of iterations = 5.3 1203 1204 negative rho (up, down): 4.470E-05 0.000E+00 1205 1206 total cpu time spent up to now is 5.9 secs 1207 1208 total energy = -29.22183139 Ry 1209 Harris-Foulkes estimate = -29.22197028 Ry 1210 estimated scf accuracy < 0.00033793 Ry 1211 1212 iteration # 2 ecut= 12.00 Ry beta= 0.30 1213 Davidson diagonalization with overlap 1214 ethr = 1.61E-06, avg # of iterations = 3.3 1215 1216 negative rho (up, down): 3.883E-05 0.000E+00 1217 1218 total cpu time spent up to now is 6.0 secs 1219 1220 total energy = -29.22175065 Ry 1221 Harris-Foulkes estimate = -29.22201154 Ry 1222 estimated scf accuracy < 0.00192600 Ry 1223 1224 iteration # 3 ecut= 12.00 Ry beta= 0.30 1225 Davidson diagonalization with overlap 1226 ethr = 1.61E-06, avg # of iterations = 3.0 1227 1228 negative rho (up, down): 2.859E-05 0.000E+00 1229 1230 total cpu time spent up to now is 6.0 secs 1231 1232 total energy = -29.22186346 Ry 1233 Harris-Foulkes estimate = -29.22196688 Ry 1234 estimated scf accuracy < 0.00115161 Ry 1235 1236 iteration # 4 ecut= 12.00 Ry beta= 0.30 1237 Davidson diagonalization with overlap 1238 ethr = 1.61E-06, avg # of iterations = 2.7 1239 1240 negative rho (up, down): 1.061E-05 0.000E+00 1241 1242 total cpu time spent up to now is 6.1 secs 1243 1244 total energy = -29.22191601 Ry 1245 Harris-Foulkes estimate = -29.22191835 Ry 1246 estimated scf accuracy < 0.00001927 Ry 1247 1248 iteration # 5 ecut= 12.00 Ry beta= 0.30 1249 Davidson diagonalization with overlap 1250 ethr = 9.17E-08, avg # of iterations = 1.7 1251 1252 negative rho (up, down): 1.193E-07 0.000E+00 1253 1254 total cpu time spent up to now is 6.2 secs 1255 1256 total energy = -29.22191816 Ry 1257 Harris-Foulkes estimate = -29.22191744 Ry 1258 estimated scf accuracy < 0.00000269 Ry 1259 1260 iteration # 6 ecut= 12.00 Ry beta= 0.30 1261 Davidson diagonalization with overlap 1262 ethr = 1.28E-08, avg # of iterations = 1.7 1263 1264 total cpu time spent up to now is 6.3 secs 1265 1266 total energy = -29.22191858 Ry 1267 Harris-Foulkes estimate = -29.22191844 Ry 1268 estimated scf accuracy < 0.00000031 Ry 1269 1270 iteration # 7 ecut= 12.00 Ry beta= 0.30 1271 Davidson diagonalization with overlap 1272 ethr = 1.50E-09, avg # of iterations = 2.3 1273 1274 total cpu time spent up to now is 6.4 secs 1275 1276 total energy = -29.22191863 Ry 1277 Harris-Foulkes estimate = -29.22191867 Ry 1278 estimated scf accuracy < 0.00000019 Ry 1279 1280 iteration # 8 ecut= 12.00 Ry beta= 0.30 1281 Davidson diagonalization with overlap 1282 ethr = 9.11E-10, avg # of iterations = 1.7 1283 1284 total cpu time spent up to now is 6.4 secs 1285 1286 total energy = -29.22191866 Ry 1287 Harris-Foulkes estimate = -29.22191866 Ry 1288 estimated scf accuracy < 8.7E-09 Ry 1289 1290 iteration # 9 ecut= 12.00 Ry beta= 0.30 1291 Davidson diagonalization with overlap 1292 ethr = 4.16E-11, avg # of iterations = 2.7 1293 1294 total cpu time spent up to now is 6.5 secs 1295 1296 total energy = -29.22191866 Ry 1297 Harris-Foulkes estimate = -29.22191866 Ry 1298 estimated scf accuracy < 4.9E-10 Ry 1299 1300 iteration # 10 ecut= 12.00 Ry beta= 0.30 1301 Davidson diagonalization with overlap 1302 ethr = 2.34E-12, avg # of iterations = 2.7 1303 1304 total cpu time spent up to now is 6.6 secs 1305 1306 End of self-consistent calculation 1307 1308 k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): 1309 1310 -7.1699 -6.6684 -5.8654 -4.6416 -3.1401 -1.4228 0.5736 1.8517 1311 4.4609 5.4288 5.8699 6.2988 6.5828 7.1742 7.5340 1312 1313 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): 1314 1315 -4.8463 -4.3526 -3.5651 -2.3635 -0.8922 -0.3468 0.1078 0.8285 1316 0.8908 2.0521 2.7754 3.5291 3.9450 5.2018 6.6034 1317 1318 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): 1319 1320 -2.5792 -2.0981 -1.3270 -0.1469 1.2380 1.2932 1.6780 2.3845 1321 2.6272 2.7747 3.3952 3.5054 3.9919 4.9172 4.9895 1322 1323 the Fermi energy is 3.4519 ev 1324 1325! total energy = -29.22191866 Ry 1326 Harris-Foulkes estimate = -29.22191866 Ry 1327 estimated scf accuracy < 1.2E-11 Ry 1328 1329 The total energy is the sum of the following terms: 1330 1331 one-electron contribution = -188.44925731 Ry 1332 hartree contribution = 100.94180906 Ry 1333 xc contribution = -11.24850755 Ry 1334 ewald contribution = 69.53753694 Ry 1335 smearing contrib. (-TS) = -0.00349979 Ry 1336 1337 convergence has been achieved in 10 iterations 1338 1339 Forces acting on atoms (cartesian axes, Ry/au): 1340 1341 atom 1 type 1 force = 0.00000000 0.00000000 0.00091658 1342 atom 2 type 1 force = 0.00000000 0.00000000 0.00724437 1343 atom 3 type 1 force = 0.00000000 0.00000000 -0.00038904 1344 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 1345 atom 5 type 1 force = 0.00000000 0.00000000 0.00038904 1346 atom 6 type 1 force = 0.00000000 0.00000000 -0.00724437 1347 atom 7 type 1 force = 0.00000000 0.00000000 -0.00091658 1348 1349 Total force = 0.010341 Total SCF correction = 0.000004 1350 1351 number of scf cycles = 7 1352 number of bfgs steps = 6 1353 1354 energy old = -29.2214909918 Ry 1355 energy new = -29.2219186593 Ry 1356 1357 CASE: energy _new < energy _old 1358 1359 new trust radius = 0.0548228884 bohr 1360 new conv_thr = 0.0000000004 Ry 1361 1362 1363ATOMIC_POSITIONS (alat) 1364Al 0.500000000 0.500000000 -2.081340883 1365Al 0.000000000 0.000000000 -1.407406666 1366Al 0.500000000 0.500000000 -0.698799515 1367Al 0.000000000 0.000000000 0.000000000 1368Al 0.500000000 0.500000000 0.698799515 1369Al 0.000000000 0.000000000 1.407406666 1370Al 0.500000000 0.500000000 2.081340883 1371 1372 1373 1374 Writing output data file pwscf.save 1375 Check: negative starting charge= -0.000284 1376 NEW-OLD atomic charge density approx. for the potential 1377 Check: negative starting charge= -0.000288 1378 1379 negative rho (up, down): 8.274E-05 0.000E+00 1380 1381 total cpu time spent up to now is 6.7 secs 1382 1383 per-process dynamical memory: 4.3 Mb 1384 1385 Self-consistent Calculation 1386 1387 iteration # 1 ecut= 12.00 Ry beta= 0.30 1388 Davidson diagonalization with overlap 1389 ethr = 1.00E-06, avg # of iterations = 4.7 1390 1391 negative rho (up, down): 4.369E-05 0.000E+00 1392 1393 total cpu time spent up to now is 6.9 secs 1394 1395 total energy = -29.22204044 Ry 1396 Harris-Foulkes estimate = -29.22221252 Ry 1397 estimated scf accuracy < 0.00039610 Ry 1398 1399 iteration # 2 ecut= 12.00 Ry beta= 0.30 1400 Davidson diagonalization with overlap 1401 ethr = 1.89E-06, avg # of iterations = 3.7 1402 1403 negative rho (up, down): 3.951E-05 0.000E+00 1404 1405 total cpu time spent up to now is 7.0 secs 1406 1407 total energy = -29.22184382 Ry 1408 Harris-Foulkes estimate = -29.22241548 Ry 1409 estimated scf accuracy < 0.00580131 Ry 1410 1411 iteration # 3 ecut= 12.00 Ry beta= 0.30 1412 Davidson diagonalization with overlap 1413 ethr = 1.89E-06, avg # of iterations = 3.0 1414 1415 negative rho (up, down): 2.935E-05 0.000E+00 1416 1417 total cpu time spent up to now is 7.0 secs 1418 1419 total energy = -29.22213731 Ry 1420 Harris-Foulkes estimate = -29.22219693 Ry 1421 estimated scf accuracy < 0.00054747 Ry 1422 1423 iteration # 4 ecut= 12.00 Ry beta= 0.30 1424 Davidson diagonalization with overlap 1425 ethr = 1.89E-06, avg # of iterations = 1.3 1426 1427 negative rho (up, down): 9.628E-06 0.000E+00 1428 1429 total cpu time spent up to now is 7.1 secs 1430 1431 total energy = -29.22216710 Ry 1432 Harris-Foulkes estimate = -29.22216754 Ry 1433 estimated scf accuracy < 0.00001147 Ry 1434 1435 iteration # 5 ecut= 12.00 Ry beta= 0.30 1436 Davidson diagonalization with overlap 1437 ethr = 5.46E-08, avg # of iterations = 2.3 1438 1439 negative rho (up, down): 1.452E-07 0.000E+00 1440 1441 total cpu time spent up to now is 7.2 secs 1442 1443 total energy = -29.22216895 Ry 1444 Harris-Foulkes estimate = -29.22216835 Ry 1445 estimated scf accuracy < 0.00000296 Ry 1446 1447 iteration # 6 ecut= 12.00 Ry beta= 0.30 1448 Davidson diagonalization with overlap 1449 ethr = 1.41E-08, avg # of iterations = 1.7 1450 1451 total cpu time spent up to now is 7.3 secs 1452 1453 total energy = -29.22216936 Ry 1454 Harris-Foulkes estimate = -29.22216921 Ry 1455 estimated scf accuracy < 0.00000021 Ry 1456 1457 iteration # 7 ecut= 12.00 Ry beta= 0.30 1458 Davidson diagonalization with overlap 1459 ethr = 1.00E-09, avg # of iterations = 2.7 1460 1461 total cpu time spent up to now is 7.3 secs 1462 1463 total energy = -29.22216939 Ry 1464 Harris-Foulkes estimate = -29.22216941 Ry 1465 estimated scf accuracy < 0.00000007 Ry 1466 1467 iteration # 8 ecut= 12.00 Ry beta= 0.30 1468 Davidson diagonalization with overlap 1469 ethr = 3.48E-10, avg # of iterations = 2.0 1470 1471 total cpu time spent up to now is 7.4 secs 1472 1473 total energy = -29.22216940 Ry 1474 Harris-Foulkes estimate = -29.22216940 Ry 1475 estimated scf accuracy < 3.9E-09 Ry 1476 1477 iteration # 9 ecut= 12.00 Ry beta= 0.30 1478 Davidson diagonalization with overlap 1479 ethr = 1.85E-11, avg # of iterations = 2.3 1480 1481 total cpu time spent up to now is 7.5 secs 1482 1483 total energy = -29.22216941 Ry 1484 Harris-Foulkes estimate = -29.22216941 Ry 1485 estimated scf accuracy < 5.5E-10 Ry 1486 1487 iteration # 10 ecut= 12.00 Ry beta= 0.30 1488 Davidson diagonalization with overlap 1489 ethr = 2.62E-12, avg # of iterations = 1.7 1490 1491 total cpu time spent up to now is 7.6 secs 1492 1493 End of self-consistent calculation 1494 1495 k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): 1496 1497 -7.2074 -6.7119 -5.9064 -4.6637 -3.1431 -1.4132 0.5944 1.8741 1498 4.4951 5.3890 5.8217 6.3229 6.5350 7.1487 7.5481 1499 1500 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): 1501 1502 -4.8838 -4.3962 -3.6065 -2.3865 -0.8970 -0.3848 0.0630 0.8372 1503 0.8489 2.0275 2.7938 3.5255 3.9641 5.2116 6.6354 1504 1505 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): 1506 1507 -2.6170 -2.1422 -1.3694 -0.1710 1.1991 1.2863 1.6313 2.3383 1508 2.5887 2.7554 3.3791 3.4779 3.9543 4.9108 5.0084 1509 1510 the Fermi energy is 3.4433 ev 1511 1512! total energy = -29.22216941 Ry 1513 Harris-Foulkes estimate = -29.22216941 Ry 1514 estimated scf accuracy < 5.8E-12 Ry 1515 1516 The total energy is the sum of the following terms: 1517 1518 one-electron contribution = -191.04640161 Ry 1519 hartree contribution = 102.23160855 Ry 1520 xc contribution = -11.26331871 Ry 1521 ewald contribution = 70.85967648 Ry 1522 smearing contrib. (-TS) = -0.00373411 Ry 1523 1524 convergence has been achieved in 10 iterations 1525 1526 Forces acting on atoms (cartesian axes, Ry/au): 1527 1528 atom 1 type 1 force = 0.00000000 0.00000000 -0.00187834 1529 atom 2 type 1 force = 0.00000000 0.00000000 0.00892509 1530 atom 3 type 1 force = 0.00000000 0.00000000 -0.00070604 1531 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 1532 atom 5 type 1 force = 0.00000000 0.00000000 0.00070604 1533 atom 6 type 1 force = 0.00000000 0.00000000 -0.00892509 1534 atom 7 type 1 force = 0.00000000 0.00000000 0.00187834 1535 1536 Total force = 0.012937 Total SCF correction = 0.000002 1537 1538 number of scf cycles = 8 1539 number of bfgs steps = 7 1540 1541 energy old = -29.2219186593 Ry 1542 energy new = -29.2221694052 Ry 1543 1544 CASE: energy _new < energy _old 1545 1546 new trust radius = 0.0354446962 bohr 1547 new conv_thr = 0.0000000003 Ry 1548 1549 1550ATOMIC_POSITIONS (alat) 1551Al 0.500000000 0.500000000 -2.074657366 1552Al 0.000000000 0.000000000 -1.403102566 1553Al 0.500000000 0.500000000 -0.697506573 1554Al 0.000000000 0.000000000 0.000000000 1555Al 0.500000000 0.500000000 0.697506573 1556Al 0.000000000 0.000000000 1.403102566 1557Al 0.500000000 0.500000000 2.074657366 1558 1559 1560 1561 Writing output data file pwscf.save 1562 Check: negative starting charge= -0.000288 1563 NEW-OLD atomic charge density approx. for the potential 1564 Check: negative starting charge= -0.000294 1565 1566 negative rho (up, down): 4.086E-05 0.000E+00 1567 1568 total cpu time spent up to now is 7.7 secs 1569 1570 per-process dynamical memory: 4.3 Mb 1571 1572 Self-consistent Calculation 1573 1574 iteration # 1 ecut= 12.00 Ry beta= 0.30 1575 Davidson diagonalization with overlap 1576 ethr = 1.00E-06, avg # of iterations = 4.3 1577 1578 negative rho (up, down): 2.164E-05 0.000E+00 1579 1580 total cpu time spent up to now is 7.8 secs 1581 1582 total energy = -29.22226943 Ry 1583 Harris-Foulkes estimate = -29.22241281 Ry 1584 estimated scf accuracy < 0.00030998 Ry 1585 1586 iteration # 2 ecut= 12.00 Ry beta= 0.30 1587 Davidson diagonalization with overlap 1588 ethr = 1.48E-06, avg # of iterations = 3.3 1589 1590 negative rho (up, down): 1.986E-05 0.000E+00 1591 1592 total cpu time spent up to now is 7.9 secs 1593 1594 total energy = -29.22203860 Ry 1595 Harris-Foulkes estimate = -29.22270505 Ry 1596 estimated scf accuracy < 0.00766888 Ry 1597 1598 iteration # 3 ecut= 12.00 Ry beta= 0.30 1599 Davidson diagonalization with overlap 1600 ethr = 1.48E-06, avg # of iterations = 3.0 1601 1602 negative rho (up, down): 1.456E-05 0.000E+00 1603 1604 total cpu time spent up to now is 8.0 secs 1605 1606 total energy = -29.22237885 Ry 1607 Harris-Foulkes estimate = -29.22240193 Ry 1608 estimated scf accuracy < 0.00017273 Ry 1609 1610 iteration # 4 ecut= 12.00 Ry beta= 0.30 1611 Davidson diagonalization with overlap 1612 ethr = 8.23E-07, avg # of iterations = 1.0 1613 1614 negative rho (up, down): 9.080E-07 0.000E+00 1615 1616 total cpu time spent up to now is 8.1 secs 1617 1618 total energy = -29.22239014 Ry 1619 Harris-Foulkes estimate = -29.22238975 Ry 1620 estimated scf accuracy < 0.00000514 Ry 1621 1622 iteration # 5 ecut= 12.00 Ry beta= 0.30 1623 Davidson diagonalization with overlap 1624 ethr = 2.45E-08, avg # of iterations = 2.7 1625 1626 negative rho (up, down): 1.822E-08 0.000E+00 1627 1628 total cpu time spent up to now is 8.2 secs 1629 1630 total energy = -29.22239107 Ry 1631 Harris-Foulkes estimate = -29.22239114 Ry 1632 estimated scf accuracy < 0.00000330 Ry 1633 1634 iteration # 6 ecut= 12.00 Ry beta= 0.30 1635 Davidson diagonalization with overlap 1636 ethr = 1.57E-08, avg # of iterations = 1.0 1637 1638 total cpu time spent up to now is 8.2 secs 1639 1640 total energy = -29.22239119 Ry 1641 Harris-Foulkes estimate = -29.22239117 Ry 1642 estimated scf accuracy < 0.00000047 Ry 1643 1644 iteration # 7 ecut= 12.00 Ry beta= 0.30 1645 Davidson diagonalization with overlap 1646 ethr = 2.24E-09, avg # of iterations = 2.7 1647 1648 total cpu time spent up to now is 8.3 secs 1649 1650 total energy = -29.22239124 Ry 1651 Harris-Foulkes estimate = -29.22239129 Ry 1652 estimated scf accuracy < 0.00000041 Ry 1653 1654 iteration # 8 ecut= 12.00 Ry beta= 0.30 1655 Davidson diagonalization with overlap 1656 ethr = 1.94E-09, avg # of iterations = 2.0 1657 1658 total cpu time spent up to now is 8.4 secs 1659 1660 total energy = -29.22239127 Ry 1661 Harris-Foulkes estimate = -29.22239128 Ry 1662 estimated scf accuracy < 0.00000009 Ry 1663 1664 iteration # 9 ecut= 12.00 Ry beta= 0.30 1665 Davidson diagonalization with overlap 1666 ethr = 4.31E-10, avg # of iterations = 1.0 1667 1668 total cpu time spent up to now is 8.4 secs 1669 1670 total energy = -29.22239127 Ry 1671 Harris-Foulkes estimate = -29.22239128 Ry 1672 estimated scf accuracy < 0.00000001 Ry 1673 1674 iteration # 10 ecut= 12.00 Ry beta= 0.30 1675 Davidson diagonalization with overlap 1676 ethr = 6.18E-11, avg # of iterations = 2.3 1677 1678 total cpu time spent up to now is 8.5 secs 1679 1680 total energy = -29.22239128 Ry 1681 Harris-Foulkes estimate = -29.22239128 Ry 1682 estimated scf accuracy < 4.5E-09 Ry 1683 1684 iteration # 11 ecut= 12.00 Ry beta= 0.30 1685 Davidson diagonalization with overlap 1686 ethr = 2.14E-11, avg # of iterations = 1.0 1687 1688 total cpu time spent up to now is 8.6 secs 1689 1690 total energy = -29.22239128 Ry 1691 Harris-Foulkes estimate = -29.22239128 Ry 1692 estimated scf accuracy < 4.1E-10 Ry 1693 1694 iteration # 12 ecut= 12.00 Ry beta= 0.30 1695 Davidson diagonalization with overlap 1696 ethr = 1.93E-12, avg # of iterations = 2.7 1697 1698 total cpu time spent up to now is 8.7 secs 1699 1700 End of self-consistent calculation 1701 1702 k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): 1703 1704 -7.2358 -6.7409 -5.9251 -4.6757 -3.1489 -1.4079 0.6074 1.8881 1705 4.5192 5.3590 5.7901 6.3379 6.5137 7.1283 7.5598 1706 1707 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): 1708 1709 -4.9121 -4.4253 -3.6255 -2.3991 -0.9041 -0.4134 0.0332 0.8298 1710 0.8420 2.0142 2.8048 3.5197 3.9763 5.2163 6.6579 1711 1712 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): 1713 1714 -2.6456 -2.1717 -1.3889 -0.1843 1.1698 1.2778 1.6006 2.3173 1715 2.5596 2.7403 3.3694 3.4628 3.9366 4.9008 5.0202 1716 1717 the Fermi energy is 3.4373 ev 1718 1719! total energy = -29.22239128 Ry 1720 Harris-Foulkes estimate = -29.22239128 Ry 1721 estimated scf accuracy < 1.2E-10 Ry 1722 1723 The total energy is the sum of the following terms: 1724 1725 one-electron contribution = -192.99144457 Ry 1726 hartree contribution = 103.19844480 Ry 1727 xc contribution = -11.27283305 Ry 1728 ewald contribution = 71.84728058 Ry 1729 smearing contrib. (-TS) = -0.00383905 Ry 1730 1731 convergence has been achieved in 12 iterations 1732 1733 Forces acting on atoms (cartesian axes, Ry/au): 1734 1735 atom 1 type 1 force = 0.00000000 0.00000000 -0.00308517 1736 atom 2 type 1 force = 0.00000000 0.00000000 0.00883815 1737 atom 3 type 1 force = 0.00000000 0.00000000 -0.00044878 1738 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 1739 atom 5 type 1 force = 0.00000000 0.00000000 0.00044878 1740 atom 6 type 1 force = 0.00000000 0.00000000 -0.00883815 1741 atom 7 type 1 force = 0.00000000 0.00000000 0.00308517 1742 1743 Total force = 0.013254 Total SCF correction = 0.000019 1744 1745 number of scf cycles = 9 1746 number of bfgs steps = 8 1747 1748 energy old = -29.2221694052 Ry 1749 energy new = -29.2223912766 Ry 1750 1751 CASE: energy _new < energy _old 1752 1753 new trust radius = 0.0389891658 bohr 1754 new conv_thr = 0.0000000002 Ry 1755 1756 1757ATOMIC_POSITIONS (alat) 1758Al 0.500000000 0.500000000 -2.067305497 1759Al 0.000000000 0.000000000 -1.395991125 1760Al 0.500000000 0.500000000 -0.695977063 1761Al 0.000000000 0.000000000 0.000000000 1762Al 0.500000000 0.500000000 0.695977063 1763Al 0.000000000 0.000000000 1.395991125 1764Al 0.500000000 0.500000000 2.067305497 1765 1766 1767 1768 Writing output data file pwscf.save 1769 Check: negative starting charge= -0.000294 1770 NEW-OLD atomic charge density approx. for the potential 1771 Check: negative starting charge= -0.000300 1772 1773 negative rho (up, down): 5.038E-05 0.000E+00 1774 1775 total cpu time spent up to now is 8.8 secs 1776 1777 per-process dynamical memory: 4.4 Mb 1778 1779 Self-consistent Calculation 1780 1781 iteration # 1 ecut= 12.00 Ry beta= 0.30 1782 Davidson diagonalization with overlap 1783 ethr = 1.00E-06, avg # of iterations = 4.7 1784 1785 negative rho (up, down): 2.749E-05 0.000E+00 1786 1787 total cpu time spent up to now is 8.9 secs 1788 1789 total energy = -29.22241639 Ry 1790 Harris-Foulkes estimate = -29.22278474 Ry 1791 estimated scf accuracy < 0.00077415 Ry 1792 1793 iteration # 2 ecut= 12.00 Ry beta= 0.30 1794 Davidson diagonalization with overlap 1795 ethr = 3.69E-06, avg # of iterations = 3.3 1796 1797 negative rho (up, down): 2.551E-05 0.000E+00 1798 1799 total cpu time spent up to now is 9.0 secs 1800 1801 total energy = -29.22175105 Ry 1802 Harris-Foulkes estimate = -29.22366821 Ry 1803 estimated scf accuracy < 0.02305873 Ry 1804 1805 iteration # 3 ecut= 12.00 Ry beta= 0.30 1806 Davidson diagonalization with overlap 1807 ethr = 3.69E-06, avg # of iterations = 3.0 1808 1809 negative rho (up, down): 1.905E-05 0.000E+00 1810 1811 total cpu time spent up to now is 9.1 secs 1812 1813 total energy = -29.22271777 Ry 1814 Harris-Foulkes estimate = -29.22274835 Ry 1815 estimated scf accuracy < 0.00018919 Ry 1816 1817 iteration # 4 ecut= 12.00 Ry beta= 0.30 1818 Davidson diagonalization with overlap 1819 ethr = 9.01E-07, avg # of iterations = 1.3 1820 1821 negative rho (up, down): 4.274E-06 0.000E+00 1822 1823 total cpu time spent up to now is 9.2 secs 1824 1825 total energy = -29.22273390 Ry 1826 Harris-Foulkes estimate = -29.22273312 Ry 1827 estimated scf accuracy < 0.00000719 Ry 1828 1829 iteration # 5 ecut= 12.00 Ry beta= 0.30 1830 Davidson diagonalization with overlap 1831 ethr = 3.42E-08, avg # of iterations = 2.3 1832 1833 total cpu time spent up to now is 9.3 secs 1834 1835 total energy = -29.22273512 Ry 1836 Harris-Foulkes estimate = -29.22273475 Ry 1837 estimated scf accuracy < 0.00000205 Ry 1838 1839 iteration # 6 ecut= 12.00 Ry beta= 0.30 1840 Davidson diagonalization with overlap 1841 ethr = 9.75E-09, avg # of iterations = 2.0 1842 1843 total cpu time spent up to now is 9.3 secs 1844 1845 total energy = -29.22273535 Ry 1846 Harris-Foulkes estimate = -29.22273542 Ry 1847 estimated scf accuracy < 0.00000072 Ry 1848 1849 iteration # 7 ecut= 12.00 Ry beta= 0.30 1850 Davidson diagonalization with overlap 1851 ethr = 3.43E-09, avg # of iterations = 1.3 1852 1853 total cpu time spent up to now is 9.4 secs 1854 1855 total energy = -29.22273536 Ry 1856 Harris-Foulkes estimate = -29.22273537 Ry 1857 estimated scf accuracy < 0.00000015 Ry 1858 1859 iteration # 8 ecut= 12.00 Ry beta= 0.30 1860 Davidson diagonalization with overlap 1861 ethr = 7.32E-10, avg # of iterations = 2.3 1862 1863 total cpu time spent up to now is 9.5 secs 1864 1865 total energy = -29.22273539 Ry 1866 Harris-Foulkes estimate = -29.22273540 Ry 1867 estimated scf accuracy < 0.00000006 Ry 1868 1869 iteration # 9 ecut= 12.00 Ry beta= 0.30 1870 Davidson diagonalization with overlap 1871 ethr = 2.96E-10, avg # of iterations = 1.3 1872 1873 total cpu time spent up to now is 9.6 secs 1874 1875 total energy = -29.22273539 Ry 1876 Harris-Foulkes estimate = -29.22273539 Ry 1877 estimated scf accuracy < 7.0E-09 Ry 1878 1879 iteration # 10 ecut= 12.00 Ry beta= 0.30 1880 Davidson diagonalization with overlap 1881 ethr = 3.34E-11, avg # of iterations = 2.3 1882 1883 total cpu time spent up to now is 9.6 secs 1884 1885 total energy = -29.22273539 Ry 1886 Harris-Foulkes estimate = -29.22273539 Ry 1887 estimated scf accuracy < 7.8E-10 Ry 1888 1889 iteration # 11 ecut= 12.00 Ry beta= 0.30 1890 Davidson diagonalization with overlap 1891 ethr = 3.73E-12, avg # of iterations = 2.0 1892 1893 total cpu time spent up to now is 9.7 secs 1894 1895 total energy = -29.22273539 Ry 1896 Harris-Foulkes estimate = -29.22273539 Ry 1897 estimated scf accuracy < 2.4E-10 Ry 1898 1899 iteration # 12 ecut= 12.00 Ry beta= 0.30 1900 Davidson diagonalization with overlap 1901 ethr = 1.12E-12, avg # of iterations = 2.0 1902 1903 total cpu time spent up to now is 9.8 secs 1904 1905 End of self-consistent calculation 1906 1907 k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): 1908 1909 -7.2726 -6.7737 -5.9365 -4.6861 -3.1596 -1.4031 0.6208 1.9026 1910 4.5480 5.3205 5.7552 6.3543 6.5016 7.1011 7.5763 1911 1912 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): 1913 1914 -4.9488 -4.4582 -3.6373 -2.4102 -0.9164 -0.4502 -0.0003 0.8183 1915 0.8463 2.0024 2.8155 3.5096 3.9897 5.2194 6.6848 1916 1917 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): 1918 1919 -2.6825 -2.2050 -1.4011 -0.1962 1.1321 1.2639 1.5665 2.3050 1920 2.5221 2.7210 3.3591 3.4496 3.9249 4.8830 5.0325 1921 1922 the Fermi energy is 3.4301 ev 1923 1924! total energy = -29.22273539 Ry 1925 Harris-Foulkes estimate = -29.22273539 Ry 1926 estimated scf accuracy < 2.4E-12 Ry 1927 1928 The total energy is the sum of the following terms: 1929 1930 one-electron contribution = -195.46671080 Ry 1931 hartree contribution = 104.42996546 Ry 1932 xc contribution = -11.28322515 Ry 1933 ewald contribution = 73.10112876 Ry 1934 smearing contrib. (-TS) = -0.00389366 Ry 1935 1936 convergence has been achieved in 12 iterations 1937 1938 Forces acting on atoms (cartesian axes, Ry/au): 1939 1940 atom 1 type 1 force = 0.00000000 0.00000000 -0.00361050 1941 atom 2 type 1 force = 0.00000000 0.00000000 0.00720187 1942 atom 3 type 1 force = 0.00000000 0.00000000 0.00038869 1943 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 1944 atom 5 type 1 force = 0.00000000 0.00000000 -0.00038869 1945 atom 6 type 1 force = 0.00000000 0.00000000 -0.00720187 1946 atom 7 type 1 force = 0.00000000 0.00000000 0.00361050 1947 1948 Total force = 0.011406 Total SCF correction = 0.000001 1949 1950 number of scf cycles = 10 1951 number of bfgs steps = 9 1952 1953 energy old = -29.2223912766 Ry 1954 energy new = -29.2227353916 Ry 1955 1956 CASE: energy _new < energy _old 1957 1958 new trust radius = 0.0584837488 bohr 1959 new conv_thr = 0.0000000003 Ry 1960 1961 1962ATOMIC_POSITIONS (alat) 1963Al 0.500000000 0.500000000 -2.059902228 1964Al 0.000000000 0.000000000 -1.384963321 1965Al 0.500000000 0.500000000 -0.694023871 1966Al 0.000000000 0.000000000 0.000000000 1967Al 0.500000000 0.500000000 0.694023871 1968Al 0.000000000 0.000000000 1.384963321 1969Al 0.500000000 0.500000000 2.059902228 1970 1971 1972 1973 Writing output data file pwscf.save 1974 Check: negative starting charge= -0.000300 1975 NEW-OLD atomic charge density approx. for the potential 1976 Check: negative starting charge= -0.000300 1977 1978 negative rho (up, down): 5.569E-05 0.000E+00 1979 1980 total cpu time spent up to now is 9.9 secs 1981 1982 per-process dynamical memory: 4.4 Mb 1983 1984 Self-consistent Calculation 1985 1986 iteration # 1 ecut= 12.00 Ry beta= 0.30 1987 Davidson diagonalization with overlap 1988 ethr = 1.00E-06, avg # of iterations = 5.3 1989 1990 negative rho (up, down): 3.034E-05 0.000E+00 1991 1992 total cpu time spent up to now is 10.0 secs 1993 1994 total energy = -29.22235491 Ry 1995 Harris-Foulkes estimate = -29.22322726 Ry 1996 estimated scf accuracy < 0.00181619 Ry 1997 1998 iteration # 2 ecut= 12.00 Ry beta= 0.30 1999 Davidson diagonalization with overlap 2000 ethr = 8.65E-06, avg # of iterations = 3.3 2001 2002 negative rho (up, down): 2.795E-05 0.000E+00 2003 2004 total cpu time spent up to now is 10.1 secs 2005 2006 total energy = -29.22072802 Ry 2007 Harris-Foulkes estimate = -29.22541167 Ry 2008 estimated scf accuracy < 0.05709052 Ry 2009 2010 iteration # 3 ecut= 12.00 Ry beta= 0.30 2011 Davidson diagonalization with overlap 2012 ethr = 8.65E-06, avg # of iterations = 3.0 2013 2014 negative rho (up, down): 1.953E-05 0.000E+00 2015 2016 total cpu time spent up to now is 10.2 secs 2017 2018 total energy = -29.22307916 Ry 2019 Harris-Foulkes estimate = -29.22311894 Ry 2020 estimated scf accuracy < 0.00021269 Ry 2021 2022 iteration # 4 ecut= 12.00 Ry beta= 0.30 2023 Davidson diagonalization with overlap 2024 ethr = 1.01E-06, avg # of iterations = 1.7 2025 2026 negative rho (up, down): 8.627E-06 0.000E+00 2027 2028 total cpu time spent up to now is 10.3 secs 2029 2030 total energy = -29.22310240 Ry 2031 Harris-Foulkes estimate = -29.22310281 Ry 2032 estimated scf accuracy < 0.00001572 Ry 2033 2034 iteration # 5 ecut= 12.00 Ry beta= 0.30 2035 Davidson diagonalization with overlap 2036 ethr = 7.48E-08, avg # of iterations = 2.0 2037 2038 negative rho (up, down): 1.008E-07 0.000E+00 2039 2040 total cpu time spent up to now is 10.4 secs 2041 2042 total energy = -29.22310492 Ry 2043 Harris-Foulkes estimate = -29.22310379 Ry 2044 estimated scf accuracy < 0.00000346 Ry 2045 2046 iteration # 6 ecut= 12.00 Ry beta= 0.30 2047 Davidson diagonalization with overlap 2048 ethr = 1.65E-08, avg # of iterations = 1.7 2049 2050 total cpu time spent up to now is 10.5 secs 2051 2052 total energy = -29.22310515 Ry 2053 Harris-Foulkes estimate = -29.22310521 Ry 2054 estimated scf accuracy < 0.00000044 Ry 2055 2056 iteration # 7 ecut= 12.00 Ry beta= 0.30 2057 Davidson diagonalization with overlap 2058 ethr = 2.07E-09, avg # of iterations = 2.0 2059 2060 total cpu time spent up to now is 10.5 secs 2061 2062 total energy = -29.22310524 Ry 2063 Harris-Foulkes estimate = -29.22310527 Ry 2064 estimated scf accuracy < 0.00000016 Ry 2065 2066 iteration # 8 ecut= 12.00 Ry beta= 0.30 2067 Davidson diagonalization with overlap 2068 ethr = 7.65E-10, avg # of iterations = 2.0 2069 2070 total cpu time spent up to now is 10.6 secs 2071 2072 total energy = -29.22310527 Ry 2073 Harris-Foulkes estimate = -29.22310527 Ry 2074 estimated scf accuracy < 7.0E-09 Ry 2075 2076 iteration # 9 ecut= 12.00 Ry beta= 0.30 2077 Davidson diagonalization with overlap 2078 ethr = 3.34E-11, avg # of iterations = 2.3 2079 2080 total cpu time spent up to now is 10.7 secs 2081 2082 total energy = -29.22310527 Ry 2083 Harris-Foulkes estimate = -29.22310527 Ry 2084 estimated scf accuracy < 7.9E-10 Ry 2085 2086 iteration # 10 ecut= 12.00 Ry beta= 0.30 2087 Davidson diagonalization with overlap 2088 ethr = 3.77E-12, avg # of iterations = 2.0 2089 2090 total cpu time spent up to now is 10.8 secs 2091 2092 End of self-consistent calculation 2093 2094 k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): 2095 2096 -7.3194 -6.8084 -5.9337 -4.6918 -3.1766 -1.4001 0.6329 1.9162 2097 4.5805 5.2713 5.7191 6.3709 6.5069 7.0654 7.5992 2098 2099 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): 2100 2101 -4.9955 -4.4930 -3.6349 -2.4166 -0.9354 -0.4967 -0.0355 0.8213 2102 0.8489 1.9960 2.8242 3.4940 4.0032 5.2191 6.7148 2103 2104 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): 2105 2106 -2.7296 -2.2403 -1.3989 -0.2033 1.0840 1.2435 1.5309 2.3091 2107 2.4746 2.6980 3.3490 3.4426 3.9252 4.8554 5.0436 2108 2109 the Fermi energy is 3.4227 ev 2110 2111! total energy = -29.22310527 Ry 2112 Harris-Foulkes estimate = -29.22310527 Ry 2113 estimated scf accuracy < 2.4E-11 Ry 2114 2115 The total energy is the sum of the following terms: 2116 2117 one-electron contribution = -198.52319473 Ry 2118 hartree contribution = 105.95194120 Ry 2119 xc contribution = -11.29369615 Ry 2120 ewald contribution = 74.64567707 Ry 2121 smearing contrib. (-TS) = -0.00383266 Ry 2122 2123 convergence has been achieved in 10 iterations 2124 2125 Forces acting on atoms (cartesian axes, Ry/au): 2126 2127 atom 1 type 1 force = 0.00000000 0.00000000 -0.00282983 2128 atom 2 type 1 force = 0.00000000 0.00000000 0.00296334 2129 atom 3 type 1 force = 0.00000000 0.00000000 0.00210427 2130 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 2131 atom 5 type 1 force = 0.00000000 0.00000000 -0.00210427 2132 atom 6 type 1 force = 0.00000000 0.00000000 -0.00296334 2133 atom 7 type 1 force = 0.00000000 0.00000000 0.00282983 2134 2135 Total force = 0.006514 Total SCF correction = 0.000006 2136 2137 number of scf cycles = 11 2138 number of bfgs steps = 10 2139 2140 energy old = -29.2227353916 Ry 2141 energy new = -29.2231052714 Ry 2142 2143 CASE: energy _new < energy _old 2144 2145 new trust radius = 0.0210216753 bohr 2146 new conv_thr = 0.0000000003 Ry 2147 2148 2149ATOMIC_POSITIONS (alat) 2150Al 0.500000000 0.500000000 -2.060233530 2151Al 0.000000000 0.000000000 -1.380999436 2152Al 0.500000000 0.500000000 -0.693312454 2153Al 0.000000000 0.000000000 0.000000000 2154Al 0.500000000 0.500000000 0.693312454 2155Al 0.000000000 0.000000000 1.380999436 2156Al 0.500000000 0.500000000 2.060233530 2157 2158 2159 2160 Writing output data file pwscf.save 2161 Check: negative starting charge= -0.000300 2162 NEW-OLD atomic charge density approx. for the potential 2163 Check: negative starting charge= -0.000297 2164 2165 negative rho (up, down): 1.718E-06 0.000E+00 2166 2167 total cpu time spent up to now is 10.9 secs 2168 2169 per-process dynamical memory: 4.4 Mb 2170 2171 Self-consistent Calculation 2172 2173 iteration # 1 ecut= 12.00 Ry beta= 0.30 2174 Davidson diagonalization with overlap 2175 ethr = 1.00E-06, avg # of iterations = 4.0 2176 2177 negative rho (up, down): 9.146E-07 0.000E+00 2178 2179 total cpu time spent up to now is 11.0 secs 2180 2181 total energy = -29.22308844 Ry 2182 Harris-Foulkes estimate = -29.22322611 Ry 2183 estimated scf accuracy < 0.00028726 Ry 2184 2185 iteration # 2 ecut= 12.00 Ry beta= 0.30 2186 Davidson diagonalization with overlap 2187 ethr = 1.37E-06, avg # of iterations = 3.3 2188 2189 negative rho (up, down): 8.378E-07 0.000E+00 2190 2191 total cpu time spent up to now is 11.1 secs 2192 2193 total energy = -29.22283875 Ry 2194 Harris-Foulkes estimate = -29.22355630 Ry 2195 estimated scf accuracy < 0.00875218 Ry 2196 2197 iteration # 3 ecut= 12.00 Ry beta= 0.30 2198 Davidson diagonalization with overlap 2199 ethr = 1.37E-06, avg # of iterations = 3.0 2200 2201 negative rho (up, down): 3.635E-07 0.000E+00 2202 2203 total cpu time spent up to now is 11.2 secs 2204 2205 total energy = -29.22320074 Ry 2206 Harris-Foulkes estimate = -29.22320169 Ry 2207 estimated scf accuracy < 0.00001094 Ry 2208 2209 iteration # 4 ecut= 12.00 Ry beta= 0.30 2210 Davidson diagonalization with overlap 2211 ethr = 5.21E-08, avg # of iterations = 1.7 2212 2213 negative rho (up, down): 3.913E-08 0.000E+00 2214 2215 total cpu time spent up to now is 11.3 secs 2216 2217 total energy = -29.22320140 Ry 2218 Harris-Foulkes estimate = -29.22320137 Ry 2219 estimated scf accuracy < 0.00000081 Ry 2220 2221 iteration # 5 ecut= 12.00 Ry beta= 0.30 2222 Davidson diagonalization with overlap 2223 ethr = 3.84E-09, avg # of iterations = 2.7 2224 2225 total cpu time spent up to now is 11.3 secs 2226 2227 total energy = -29.22320149 Ry 2228 Harris-Foulkes estimate = -29.22320149 Ry 2229 estimated scf accuracy < 0.00000022 Ry 2230 2231 iteration # 6 ecut= 12.00 Ry beta= 0.30 2232 Davidson diagonalization with overlap 2233 ethr = 1.06E-09, avg # of iterations = 1.3 2234 2235 total cpu time spent up to now is 11.4 secs 2236 2237 total energy = -29.22320151 Ry 2238 Harris-Foulkes estimate = -29.22320151 Ry 2239 estimated scf accuracy < 0.00000005 Ry 2240 2241 iteration # 7 ecut= 12.00 Ry beta= 0.30 2242 Davidson diagonalization with overlap 2243 ethr = 2.42E-10, avg # of iterations = 2.3 2244 2245 total cpu time spent up to now is 11.5 secs 2246 2247 total energy = -29.22320152 Ry 2248 Harris-Foulkes estimate = -29.22320152 Ry 2249 estimated scf accuracy < 0.00000004 Ry 2250 2251 iteration # 8 ecut= 12.00 Ry beta= 0.30 2252 Davidson diagonalization with overlap 2253 ethr = 1.82E-10, avg # of iterations = 2.0 2254 2255 total cpu time spent up to now is 11.6 secs 2256 2257 total energy = -29.22320152 Ry 2258 Harris-Foulkes estimate = -29.22320152 Ry 2259 estimated scf accuracy < 6.0E-09 Ry 2260 2261 iteration # 9 ecut= 12.00 Ry beta= 0.30 2262 Davidson diagonalization with overlap 2263 ethr = 2.88E-11, avg # of iterations = 1.3 2264 2265 total cpu time spent up to now is 11.6 secs 2266 2267 End of self-consistent calculation 2268 2269 k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): 2270 2271 -7.3289 -6.8072 -5.9180 -4.6860 -3.1824 -1.4026 0.6307 1.9142 2272 4.5838 5.2613 5.7210 6.3718 6.5260 7.0565 7.6053 2273 2274 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): 2275 2276 -5.0049 -4.4919 -3.6192 -2.4107 -0.9416 -0.5058 -0.0343 0.8374 2277 0.8465 2.0025 2.8216 3.4888 4.0023 5.2149 6.7178 2278 2279 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): 2280 2281 -2.7392 -2.2392 -1.3830 -0.1974 1.0744 1.2375 1.5325 2.3271 2282 2.4654 2.6968 3.3488 3.4501 3.9385 4.8465 5.0419 2283 2284 the Fermi energy is 3.4226 ev 2285 2286! total energy = -29.22320152 Ry 2287 Harris-Foulkes estimate = -29.22320152 Ry 2288 estimated scf accuracy < 3.7E-11 Ry 2289 2290 The total energy is the sum of the following terms: 2291 2292 one-electron contribution = -199.04235041 Ry 2293 hartree contribution = 106.21188361 Ry 2294 xc contribution = -11.29318380 Ry 2295 ewald contribution = 74.90410855 Ry 2296 smearing contrib. (-TS) = -0.00365947 Ry 2297 2298 convergence has been achieved in 9 iterations 2299 2300 Forces acting on atoms (cartesian axes, Ry/au): 2301 2302 atom 1 type 1 force = 0.00000000 0.00000000 -0.00138011 2303 atom 2 type 1 force = 0.00000000 0.00000000 0.00039750 2304 atom 3 type 1 force = 0.00000000 0.00000000 0.00273817 2305 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 2306 atom 5 type 1 force = 0.00000000 0.00000000 -0.00273817 2307 atom 6 type 1 force = 0.00000000 0.00000000 -0.00039750 2308 atom 7 type 1 force = 0.00000000 0.00000000 0.00138011 2309 2310 Total force = 0.004373 Total SCF correction = 0.000004 2311 2312 number of scf cycles = 12 2313 number of bfgs steps = 11 2314 2315 energy old = -29.2231052714 Ry 2316 energy new = -29.2232015216 Ry 2317 2318 CASE: energy _new < energy _old 2319 2320 new trust radius = 0.0119292035 bohr 2321 new conv_thr = 1.0E-10 Ry 2322 2323 2324ATOMIC_POSITIONS (alat) 2325Al 0.500000000 0.500000000 -2.062482923 2326Al 0.000000000 0.000000000 -1.380605296 2327Al 0.500000000 0.500000000 -0.692852761 2328Al 0.000000000 0.000000000 0.000000000 2329Al 0.500000000 0.500000000 0.692852761 2330Al 0.000000000 0.000000000 1.380605296 2331Al 0.500000000 0.500000000 2.062482923 2332 2333 2334 2335 Writing output data file pwscf.save 2336 Check: negative starting charge= -0.000297 2337 NEW-OLD atomic charge density approx. for the potential 2338 Check: negative starting charge= -0.000296 2339 2340 negative rho (up, down): 3.445E-06 0.000E+00 2341 2342 total cpu time spent up to now is 11.7 secs 2343 2344 per-process dynamical memory: 4.4 Mb 2345 2346 Self-consistent Calculation 2347 2348 iteration # 1 ecut= 12.00 Ry beta= 0.30 2349 Davidson diagonalization with overlap 2350 ethr = 1.00E-06, avg # of iterations = 2.7 2351 2352 negative rho (up, down): 1.144E-06 0.000E+00 2353 2354 total cpu time spent up to now is 11.8 secs 2355 2356 total energy = -29.22322329 Ry 2357 Harris-Foulkes estimate = -29.22323976 Ry 2358 estimated scf accuracy < 0.00003672 Ry 2359 2360 iteration # 2 ecut= 12.00 Ry beta= 0.30 2361 Davidson diagonalization with overlap 2362 ethr = 1.75E-07, avg # of iterations = 2.7 2363 2364 negative rho (up, down): 9.288E-07 0.000E+00 2365 2366 total cpu time spent up to now is 11.9 secs 2367 2368 total energy = -29.22320990 Ry 2369 Harris-Foulkes estimate = -29.22325163 Ry 2370 estimated scf accuracy < 0.00036606 Ry 2371 2372 iteration # 3 ecut= 12.00 Ry beta= 0.30 2373 Davidson diagonalization with overlap 2374 ethr = 1.75E-07, avg # of iterations = 3.0 2375 2376 negative rho (up, down): 4.537E-07 0.000E+00 2377 2378 total cpu time spent up to now is 12.0 secs 2379 2380 total energy = -29.22323119 Ry 2381 Harris-Foulkes estimate = -29.22323862 Ry 2382 estimated scf accuracy < 0.00007545 Ry 2383 2384 iteration # 4 ecut= 12.00 Ry beta= 0.30 2385 Davidson diagonalization with overlap 2386 ethr = 1.75E-07, avg # of iterations = 2.0 2387 2388 negative rho (up, down): 2.899E-08 0.000E+00 2389 2390 total cpu time spent up to now is 12.1 secs 2391 2392 total energy = -29.22323496 Ry 2393 Harris-Foulkes estimate = -29.22323502 Ry 2394 estimated scf accuracy < 0.00000082 Ry 2395 2396 iteration # 5 ecut= 12.00 Ry beta= 0.30 2397 Davidson diagonalization with overlap 2398 ethr = 3.91E-09, avg # of iterations = 2.3 2399 2400 total cpu time spent up to now is 12.1 secs 2401 2402 total energy = -29.22323510 Ry 2403 Harris-Foulkes estimate = -29.22323505 Ry 2404 estimated scf accuracy < 0.00000013 Ry 2405 2406 iteration # 6 ecut= 12.00 Ry beta= 0.30 2407 Davidson diagonalization with overlap 2408 ethr = 6.02E-10, avg # of iterations = 2.0 2409 2410 total cpu time spent up to now is 12.2 secs 2411 2412 total energy = -29.22323512 Ry 2413 Harris-Foulkes estimate = -29.22323512 Ry 2414 estimated scf accuracy < 0.00000001 Ry 2415 2416 iteration # 7 ecut= 12.00 Ry beta= 0.30 2417 Davidson diagonalization with overlap 2418 ethr = 5.75E-11, avg # of iterations = 2.3 2419 2420 total cpu time spent up to now is 12.3 secs 2421 2422 total energy = -29.22323512 Ry 2423 Harris-Foulkes estimate = -29.22323512 Ry 2424 estimated scf accuracy < 2.9E-09 Ry 2425 2426 iteration # 8 ecut= 12.00 Ry beta= 0.30 2427 Davidson diagonalization with overlap 2428 ethr = 1.38E-11, avg # of iterations = 1.3 2429 2430 total cpu time spent up to now is 12.4 secs 2431 2432 total energy = -29.22323512 Ry 2433 Harris-Foulkes estimate = -29.22323512 Ry 2434 estimated scf accuracy < 4.7E-10 Ry 2435 2436 iteration # 9 ecut= 12.00 Ry beta= 0.30 2437 Davidson diagonalization with overlap 2438 ethr = 2.25E-12, avg # of iterations = 2.3 2439 2440 total cpu time spent up to now is 12.5 secs 2441 2442 total energy = -29.22323512 Ry 2443 Harris-Foulkes estimate = -29.22323512 Ry 2444 estimated scf accuracy < 2.3E-10 Ry 2445 2446 iteration # 10 ecut= 12.00 Ry beta= 0.30 2447 Davidson diagonalization with overlap 2448 ethr = 1.07E-12, avg # of iterations = 1.7 2449 2450 total cpu time spent up to now is 12.5 secs 2451 2452 End of self-consistent calculation 2453 2454 k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): 2455 2456 -7.3249 -6.7953 -5.9065 -4.6800 -3.1823 -1.4060 0.6257 1.9087 2457 4.5783 5.2656 5.7342 6.3685 6.5395 7.0577 7.6046 2458 2459 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): 2460 2461 -5.0009 -4.4800 -3.6076 -2.4045 -0.9412 -0.5015 -0.0221 0.8434 2462 0.8492 2.0093 2.8172 3.4890 3.9976 5.2110 6.7128 2463 2464 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): 2465 2466 -2.7351 -2.2271 -1.3712 -0.1909 1.0785 1.2383 1.5452 2.3401 2467 2.4698 2.7026 3.3516 3.4577 3.9490 4.8473 5.0376 2468 2469 the Fermi energy is 3.4245 ev 2470 2471! total energy = -29.22323512 Ry 2472 Harris-Foulkes estimate = -29.22323512 Ry 2473 estimated scf accuracy < 8.1E-12 Ry 2474 2475 The total energy is the sum of the following terms: 2476 2477 one-electron contribution = -198.68682952 Ry 2478 hartree contribution = 106.03605805 Ry 2479 xc contribution = -11.28992950 Ry 2480 ewald contribution = 74.72101235 Ry 2481 smearing contrib. (-TS) = -0.00354651 Ry 2482 2483 convergence has been achieved in 10 iterations 2484 2485 Forces acting on atoms (cartesian axes, Ry/au): 2486 2487 atom 1 type 1 force = 0.00000000 0.00000000 -0.00037776 2488 atom 2 type 1 force = 0.00000000 0.00000000 -0.00045557 2489 atom 3 type 1 force = 0.00000000 0.00000000 0.00251687 2490 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 2491 atom 5 type 1 force = 0.00000000 0.00000000 -0.00251687 2492 atom 6 type 1 force = 0.00000000 0.00000000 0.00045557 2493 atom 7 type 1 force = 0.00000000 0.00000000 0.00037776 2494 2495 Total force = 0.003656 Total SCF correction = 0.000004 2496 2497 number of scf cycles = 13 2498 number of bfgs steps = 12 2499 2500 energy old = -29.2232015216 Ry 2501 energy new = -29.2232351244 Ry 2502 2503 CASE: energy _new < energy _old 2504 2505 new trust radius = 0.0089478589 bohr 2506 new conv_thr = 1.0E-10 Ry 2507 2508 2509ATOMIC_POSITIONS (alat) 2510Al 0.500000000 0.500000000 -2.064170148 2511Al 0.000000000 0.000000000 -1.380679856 2512Al 0.500000000 0.500000000 -0.691950876 2513Al 0.000000000 0.000000000 0.000000000 2514Al 0.500000000 0.500000000 0.691950876 2515Al 0.000000000 0.000000000 1.380679856 2516Al 0.500000000 0.500000000 2.064170148 2517 2518 2519 2520 Writing output data file pwscf.save 2521 Check: negative starting charge= -0.000296 2522 NEW-OLD atomic charge density approx. for the potential 2523 Check: negative starting charge= -0.000295 2524 2525 negative rho (up, down): 1.552E-06 0.000E+00 2526 2527 total cpu time spent up to now is 12.6 secs 2528 2529 per-process dynamical memory: 4.4 Mb 2530 2531 Self-consistent Calculation 2532 2533 iteration # 1 ecut= 12.00 Ry beta= 0.30 2534 Davidson diagonalization with overlap 2535 ethr = 1.00E-06, avg # of iterations = 2.3 2536 2537 negative rho (up, down): 3.225E-07 0.000E+00 2538 2539 total cpu time spent up to now is 12.7 secs 2540 2541 total energy = -29.22324589 Ry 2542 Harris-Foulkes estimate = -29.22326145 Ry 2543 estimated scf accuracy < 0.00003357 Ry 2544 2545 iteration # 2 ecut= 12.00 Ry beta= 0.30 2546 Davidson diagonalization with overlap 2547 ethr = 1.60E-07, avg # of iterations = 2.7 2548 2549 negative rho (up, down): 2.418E-07 0.000E+00 2550 2551 total cpu time spent up to now is 12.8 secs 2552 2553 total energy = -29.22323703 Ry 2554 Harris-Foulkes estimate = -29.22327017 Ry 2555 estimated scf accuracy < 0.00025059 Ry 2556 2557 iteration # 3 ecut= 12.00 Ry beta= 0.30 2558 Davidson diagonalization with overlap 2559 ethr = 1.60E-07, avg # of iterations = 2.7 2560 2561 negative rho (up, down): 1.281E-07 0.000E+00 2562 2563 total cpu time spent up to now is 12.9 secs 2564 2565 total energy = -29.22325250 Ry 2566 Harris-Foulkes estimate = -29.22326280 Ry 2567 estimated scf accuracy < 0.00011355 Ry 2568 2569 iteration # 4 ecut= 12.00 Ry beta= 0.30 2570 Davidson diagonalization with overlap 2571 ethr = 1.60E-07, avg # of iterations = 2.0 2572 2573 total cpu time spent up to now is 13.0 secs 2574 2575 total energy = -29.22325760 Ry 2576 Harris-Foulkes estimate = -29.22325755 Ry 2577 estimated scf accuracy < 0.00000031 Ry 2578 2579 iteration # 5 ecut= 12.00 Ry beta= 0.30 2580 Davidson diagonalization with overlap 2581 ethr = 1.46E-09, avg # of iterations = 3.0 2582 2583 total cpu time spent up to now is 13.0 secs 2584 2585 total energy = -29.22325766 Ry 2586 Harris-Foulkes estimate = -29.22325767 Ry 2587 estimated scf accuracy < 0.00000012 Ry 2588 2589 iteration # 6 ecut= 12.00 Ry beta= 0.30 2590 Davidson diagonalization with overlap 2591 ethr = 5.73E-10, avg # of iterations = 2.3 2592 2593 total cpu time spent up to now is 13.1 secs 2594 2595 total energy = -29.22325768 Ry 2596 Harris-Foulkes estimate = -29.22325768 Ry 2597 estimated scf accuracy < 0.00000003 Ry 2598 2599 iteration # 7 ecut= 12.00 Ry beta= 0.30 2600 Davidson diagonalization with overlap 2601 ethr = 1.34E-10, avg # of iterations = 1.7 2602 2603 total cpu time spent up to now is 13.2 secs 2604 2605 total energy = -29.22325768 Ry 2606 Harris-Foulkes estimate = -29.22325768 Ry 2607 estimated scf accuracy < 1.5E-09 Ry 2608 2609 iteration # 8 ecut= 12.00 Ry beta= 0.30 2610 Davidson diagonalization with overlap 2611 ethr = 7.37E-12, avg # of iterations = 2.3 2612 2613 total cpu time spent up to now is 13.3 secs 2614 2615 total energy = -29.22325768 Ry 2616 Harris-Foulkes estimate = -29.22325768 Ry 2617 estimated scf accuracy < 2.2E-10 Ry 2618 2619 iteration # 9 ecut= 12.00 Ry beta= 0.30 2620 Davidson diagonalization with overlap 2621 ethr = 1.04E-12, avg # of iterations = 3.0 2622 2623 total cpu time spent up to now is 13.4 secs 2624 2625 total energy = -29.22325768 Ry 2626 Harris-Foulkes estimate = -29.22325768 Ry 2627 estimated scf accuracy < 1.5E-09 Ry 2628 2629 iteration # 10 ecut= 12.00 Ry beta= 0.30 2630 Davidson diagonalization with overlap 2631 ethr = 1.04E-12, avg # of iterations = 2.7 2632 2633 total cpu time spent up to now is 13.5 secs 2634 2635 End of self-consistent calculation 2636 2637 k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): 2638 2639 -7.3222 -6.7841 -5.9007 -4.6765 -3.1806 -1.4088 0.6218 1.9046 2640 4.5740 5.2684 5.7466 6.3662 6.5461 7.0580 7.6040 2641 2642 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): 2643 2644 -4.9983 -4.4687 -3.6018 -2.4010 -0.9395 -0.4985 -0.0107 0.8408 2645 0.8550 2.0133 2.8142 3.4905 3.9939 5.2077 6.7090 2646 2647 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): 2648 2649 -2.7325 -2.2158 -1.3652 -0.1871 1.0813 1.2405 1.5572 2.3466 2650 2.4729 2.7080 3.3546 3.4622 3.9543 4.8505 5.0345 2651 2652 the Fermi energy is 3.4263 ev 2653 2654! total energy = -29.22325768 Ry 2655 Harris-Foulkes estimate = -29.22325768 Ry 2656 estimated scf accuracy < 1.2E-11 Ry 2657 2658 The total energy is the sum of the following terms: 2659 2660 one-electron contribution = -198.40770593 Ry 2661 hartree contribution = 105.89784381 Ry 2662 xc contribution = -11.28749102 Ry 2663 ewald contribution = 74.57760690 Ry 2664 smearing contrib. (-TS) = -0.00351145 Ry 2665 2666 convergence has been achieved in 10 iterations 2667 2668 Forces acting on atoms (cartesian axes, Ry/au): 2669 2670 atom 1 type 1 force = 0.00000000 0.00000000 0.00025046 2671 atom 2 type 1 force = 0.00000000 0.00000000 -0.00068487 2672 atom 3 type 1 force = 0.00000000 0.00000000 0.00187144 2673 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 2674 atom 5 type 1 force = 0.00000000 0.00000000 -0.00187144 2675 atom 6 type 1 force = 0.00000000 0.00000000 0.00068487 2676 atom 7 type 1 force = 0.00000000 0.00000000 -0.00025046 2677 2678 Total force = 0.002840 Total SCF correction = 0.000005 2679 2680 number of scf cycles = 14 2681 number of bfgs steps = 13 2682 2683 energy old = -29.2232351244 Ry 2684 energy new = -29.2232576826 Ry 2685 2686 CASE: energy _new < energy _old 2687 2688 new trust radius = 0.0080505760 bohr 2689 new conv_thr = 1.0E-10 Ry 2690 2691 2692ATOMIC_POSITIONS (alat) 2693Al 0.500000000 0.500000000 -2.064622609 2694Al 0.000000000 0.000000000 -1.380451948 2695Al 0.500000000 0.500000000 -0.690432845 2696Al 0.000000000 0.000000000 0.000000000 2697Al 0.500000000 0.500000000 0.690432845 2698Al 0.000000000 0.000000000 1.380451948 2699Al 0.500000000 0.500000000 2.064622609 2700 2701 2702 2703 Writing output data file pwscf.save 2704 Check: negative starting charge= -0.000295 2705 NEW-OLD atomic charge density approx. for the potential 2706 Check: negative starting charge= -0.000294 2707 2708 negative rho (up, down): 3.253E-08 0.000E+00 2709 2710 total cpu time spent up to now is 13.6 secs 2711 2712 per-process dynamical memory: 4.4 Mb 2713 2714 Self-consistent Calculation 2715 2716 iteration # 1 ecut= 12.00 Ry beta= 0.30 2717 Davidson diagonalization with overlap 2718 ethr = 1.00E-06, avg # of iterations = 2.3 2719 2720 total cpu time spent up to now is 13.7 secs 2721 2722 total energy = -29.22326068 Ry 2723 Harris-Foulkes estimate = -29.22328095 Ry 2724 estimated scf accuracy < 0.00004248 Ry 2725 2726 iteration # 2 ecut= 12.00 Ry beta= 0.30 2727 Davidson diagonalization with overlap 2728 ethr = 2.02E-07, avg # of iterations = 3.0 2729 2730 total cpu time spent up to now is 13.8 secs 2731 2732 total energy = -29.22323872 Ry 2733 Harris-Foulkes estimate = -29.22330585 Ry 2734 estimated scf accuracy < 0.00066371 Ry 2735 2736 iteration # 3 ecut= 12.00 Ry beta= 0.30 2737 Davidson diagonalization with overlap 2738 ethr = 2.02E-07, avg # of iterations = 2.7 2739 2740 total cpu time spent up to now is 13.8 secs 2741 2742 total energy = -29.22327368 Ry 2743 Harris-Foulkes estimate = -29.22327979 Ry 2744 estimated scf accuracy < 0.00005666 Ry 2745 2746 iteration # 4 ecut= 12.00 Ry beta= 0.30 2747 Davidson diagonalization with overlap 2748 ethr = 2.02E-07, avg # of iterations = 1.7 2749 2750 total cpu time spent up to now is 13.9 secs 2751 2752 total energy = -29.22327664 Ry 2753 Harris-Foulkes estimate = -29.22327666 Ry 2754 estimated scf accuracy < 0.00000035 Ry 2755 2756 iteration # 5 ecut= 12.00 Ry beta= 0.30 2757 Davidson diagonalization with overlap 2758 ethr = 1.66E-09, avg # of iterations = 3.0 2759 2760 total cpu time spent up to now is 14.0 secs 2761 2762 total energy = -29.22327673 Ry 2763 Harris-Foulkes estimate = -29.22327672 Ry 2764 estimated scf accuracy < 0.00000009 Ry 2765 2766 iteration # 6 ecut= 12.00 Ry beta= 0.30 2767 Davidson diagonalization with overlap 2768 ethr = 4.44E-10, avg # of iterations = 1.7 2769 2770 total cpu time spent up to now is 14.1 secs 2771 2772 total energy = -29.22327674 Ry 2773 Harris-Foulkes estimate = -29.22327674 Ry 2774 estimated scf accuracy < 0.00000002 Ry 2775 2776 iteration # 7 ecut= 12.00 Ry beta= 0.30 2777 Davidson diagonalization with overlap 2778 ethr = 7.88E-11, avg # of iterations = 2.7 2779 2780 total cpu time spent up to now is 14.2 secs 2781 2782 total energy = -29.22327674 Ry 2783 Harris-Foulkes estimate = -29.22327674 Ry 2784 estimated scf accuracy < 5.2E-09 Ry 2785 2786 iteration # 8 ecut= 12.00 Ry beta= 0.30 2787 Davidson diagonalization with overlap 2788 ethr = 2.46E-11, avg # of iterations = 1.7 2789 2790 total cpu time spent up to now is 14.2 secs 2791 2792 total energy = -29.22327674 Ry 2793 Harris-Foulkes estimate = -29.22327674 Ry 2794 estimated scf accuracy < 3.4E-10 Ry 2795 2796 iteration # 9 ecut= 12.00 Ry beta= 0.30 2797 Davidson diagonalization with overlap 2798 ethr = 1.62E-12, avg # of iterations = 2.7 2799 2800 total cpu time spent up to now is 14.3 secs 2801 2802 total energy = -29.22327674 Ry 2803 Harris-Foulkes estimate = -29.22327674 Ry 2804 estimated scf accuracy < 1.4E-10 Ry 2805 2806 iteration # 10 ecut= 12.00 Ry beta= 0.30 2807 Davidson diagonalization with overlap 2808 ethr = 6.46E-13, avg # of iterations = 1.7 2809 2810 total cpu time spent up to now is 14.4 secs 2811 2812 End of self-consistent calculation 2813 2814 k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): 2815 2816 -7.3248 -6.7767 -5.9014 -4.6765 -3.1783 -1.4108 0.6204 1.9032 2817 4.5738 5.2657 5.7549 6.3665 6.5452 7.0544 7.6054 2818 2819 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): 2820 2821 -5.0008 -4.4613 -3.6025 -2.4009 -0.9376 -0.5006 -0.0032 0.8389 2822 0.8544 2.0136 2.8134 3.4925 3.9922 5.2054 6.7090 2823 2824 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): 2825 2826 -2.7351 -2.2083 -1.3658 -0.1870 1.0786 1.2425 1.5652 2.3458 2827 2.4708 2.7111 3.3567 3.4623 3.9538 4.8543 5.0336 2828 2829 the Fermi energy is 3.4273 ev 2830 2831! total energy = -29.22327674 Ry 2832 Harris-Foulkes estimate = -29.22327674 Ry 2833 estimated scf accuracy < 9.4E-12 Ry 2834 2835 The total energy is the sum of the following terms: 2836 2837 one-electron contribution = -198.45215549 Ry 2838 hartree contribution = 105.92026134 Ry 2839 xc contribution = -11.28683842 Ry 2840 ewald contribution = 74.59901220 Ry 2841 smearing contrib. (-TS) = -0.00355637 Ry 2842 2843 convergence has been achieved in 10 iterations 2844 2845 Forces acting on atoms (cartesian axes, Ry/au): 2846 2847 atom 1 type 1 force = 0.00000000 0.00000000 0.00050758 2848 atom 2 type 1 force = 0.00000000 0.00000000 -0.00055310 2849 atom 3 type 1 force = 0.00000000 0.00000000 0.00090747 2850 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 2851 atom 5 type 1 force = 0.00000000 0.00000000 -0.00090747 2852 atom 6 type 1 force = 0.00000000 0.00000000 0.00055310 2853 atom 7 type 1 force = 0.00000000 0.00000000 -0.00050758 2854 2855 Total force = 0.001666 Total SCF correction = 0.000005 2856 2857 bfgs converged in 15 scf cycles and 14 bfgs steps 2858 (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr) 2859 2860 End of BFGS Geometry Optimization 2861 2862 Final energy = -29.2232767418 Ry 2863Begin final coordinates 2864 2865ATOMIC_POSITIONS (alat) 2866Al 0.500000000 0.500000000 -2.064622609 2867Al 0.000000000 0.000000000 -1.380451948 2868Al 0.500000000 0.500000000 -0.690432845 2869Al 0.000000000 0.000000000 0.000000000 2870Al 0.500000000 0.500000000 0.690432845 2871Al 0.000000000 0.000000000 1.380451948 2872Al 0.500000000 0.500000000 2.064622609 2873End final coordinates 2874 2875 2876 2877 Writing output data file pwscf.save 2878 2879 init_run : 0.08s CPU 0.08s WALL ( 1 calls) 2880 electrons : 12.75s CPU 12.90s WALL ( 15 calls) 2881 update_pot : 0.15s CPU 0.14s WALL ( 14 calls) 2882 forces : 0.36s CPU 0.37s WALL ( 15 calls) 2883 2884 Called by init_run: 2885 wfcinit : 0.06s CPU 0.06s WALL ( 1 calls) 2886 potinit : 0.00s CPU 0.01s WALL ( 1 calls) 2887 2888 Called by electrons: 2889 c_bands : 10.65s CPU 10.77s WALL ( 153 calls) 2890 sum_band : 1.44s CPU 1.46s WALL ( 153 calls) 2891 v_of_rho : 0.40s CPU 0.37s WALL ( 166 calls) 2892 mix_rho : 0.24s CPU 0.27s WALL ( 153 calls) 2893 2894 Called by c_bands: 2895 init_us_2 : 0.26s CPU 0.26s WALL ( 966 calls) 2896 cegterg : 10.38s CPU 10.47s WALL ( 459 calls) 2897 2898 Called by sum_band: 2899 2900 Called by *egterg: 2901 h_psi : 6.96s CPU 6.79s WALL ( 1553 calls) 2902 g_psi : 0.07s CPU 0.09s WALL ( 1091 calls) 2903 cdiaghg : 0.86s CPU 0.85s WALL ( 1502 calls) 2904 2905 Called by h_psi: 2906 h_psi:pot : 6.91s CPU 6.74s WALL ( 1553 calls) 2907 h_psi:calbec : 0.94s CPU 0.88s WALL ( 1553 calls) 2908 vloc_psi : 5.15s CPU 5.14s WALL ( 1553 calls) 2909 add_vuspsi : 0.82s CPU 0.72s WALL ( 1553 calls) 2910 2911 General routines 2912 calbec : 1.06s CPU 1.01s WALL ( 1733 calls) 2913 fft : 0.17s CPU 0.17s WALL ( 697 calls) 2914 fftw : 5.37s CPU 5.41s WALL ( 40281 calls) 2915 2916 2917 PWSCF : 14.30s CPU 14.47s WALL 2918 2919 2920 This run was terminated on: 10:15:44 12Jul2017 2921 2922=------------------------------------------------------------------------------= 2923 JOB DONE. 2924=------------------------------------------------------------------------------= 2925