1 2 Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:20: 0 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 vc-relax4.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 349 349 121 4159 4159 833 23 24 25 26 bravais-lattice index = 0 27 lattice parameter (alat) = 7.0103 a.u. 28 unit-cell volume = 245.3705 (a.u.)^3 29 number of atoms/cell = 2 30 number of atomic types = 1 31 number of electrons = 10.00 32 number of Kohn-Sham states= 9 33 kinetic-energy cutoff = 25.0000 Ry 34 charge density cutoff = 100.0000 Ry 35 convergence threshold = 1.0E-07 36 mixing beta = 0.7000 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)= 7.010336 celldm(2)= 0.000000 celldm(3)= 0.000000 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) = ( 0.580130 0.000000 0.814524 ) 47 a(2) = ( -0.290065 0.502407 0.814524 ) 48 a(3) = ( -0.290065 -0.502407 0.814524 ) 49 50 reciprocal axes: (cart. coord. in units 2 pi/alat) 51 b(1) = ( 1.149169 0.000000 0.409237 ) 52 b(2) = ( -0.574584 0.995209 0.409237 ) 53 b(3) = ( -0.574584 -0.995209 0.409237 ) 54 55 56 PseudoPot. # 1 for As read from file: 57 /home/giannozz/trunk/espresso/test-suite/..//pseudo/As.pz-bhs.UPF 58 MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 59 Pseudo is Norm-conserving, Zval = 5.0 60 Generated by new atomic code, or converted to UPF format 61 Using radial grid of 525 points, 2 beta functions with: 62 l(1) = 0 63 l(2) = 1 64 65 atomic species valence mass pseudopotential 66 As 5.00 74.90000 As( 1.00) 67 68 12 Sym. Ops., with inversion, found 69 70 71 72 Cartesian axes 73 74 site n. atom positions (alat units) 75 1 As tau( 1) = ( 0.0000001 0.0000000 0.7086605 ) 76 2 As tau( 2) = ( -0.0000001 0.0000000 -0.7086605 ) 77 78 number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0050 79 cart. coord. in units 2pi/alat 80 k( 1) = ( 0.0000000 0.0000000 0.1534638), wk = 0.0625000 81 k( 2) = ( -0.1436461 -0.2488023 0.2557731), wk = 0.1875000 82 k( 3) = ( 0.2872922 0.4976046 -0.0511547), wk = 0.1875000 83 k( 4) = ( 0.1436461 0.2488023 0.0511546), wk = 0.1875000 84 k( 5) = ( -0.2872922 0.0000000 0.3580823), wk = 0.1875000 85 k( 6) = ( 0.1436461 0.7464070 0.0511546), wk = 0.3750000 86 k( 7) = ( 0.0000000 0.4976046 0.1534638), wk = 0.3750000 87 k( 8) = ( 0.5745844 0.0000000 -0.2557731), wk = 0.1875000 88 k( 9) = ( 0.0000000 0.0000000 0.4603915), wk = 0.0625000 89 k( 10) = ( 0.4309383 0.7464070 0.1534638), wk = 0.1875000 90 91 Dense grid: 4159 G-vectors FFT dimensions: ( 24, 24, 24) 92 93 Estimated max dynamical RAM per process > 4.31 MB 94 95 Initial potential from superposition of free atoms 96 97 starting charge 9.99960, renormalised to 10.00000 98 Starting wfc are 8 randomized atomic wfcs + 1 random wfc 99 100 total cpu time spent up to now is 0.2 secs 101 102 per-process dynamical memory: 3.2 Mb 103 104 Self-consistent Calculation 105 106 iteration # 1 ecut= 25.00 Ry beta= 0.70 107 Davidson diagonalization with overlap 108 ethr = 1.00E-02, avg # of iterations = 4.3 109 110 Threshold (ethr) on eigenvalues was too large: 111 Diagonalizing with lowered threshold 112 113 Davidson diagonalization with overlap 114 ethr = 1.54E-04, avg # of iterations = 1.5 115 116 total cpu time spent up to now is 0.6 secs 117 118 total energy = -25.43995304 Ry 119 Harris-Foulkes estimate = -25.44370905 Ry 120 estimated scf accuracy < 0.01555592 Ry 121 122 iteration # 2 ecut= 25.00 Ry beta= 0.70 123 Davidson diagonalization with overlap 124 ethr = 1.56E-04, avg # of iterations = 1.0 125 126 total cpu time spent up to now is 0.7 secs 127 128 total energy = -25.44007840 Ry 129 Harris-Foulkes estimate = -25.44026102 Ry 130 estimated scf accuracy < 0.00088841 Ry 131 132 iteration # 3 ecut= 25.00 Ry beta= 0.70 133 Davidson diagonalization with overlap 134 ethr = 8.88E-06, avg # of iterations = 2.3 135 136 total cpu time spent up to now is 0.8 secs 137 138 total energy = -25.44011434 Ry 139 Harris-Foulkes estimate = -25.44011580 Ry 140 estimated scf accuracy < 0.00000523 Ry 141 142 iteration # 4 ecut= 25.00 Ry beta= 0.70 143 Davidson diagonalization with overlap 144 ethr = 5.23E-08, avg # of iterations = 3.1 145 146 total cpu time spent up to now is 1.0 secs 147 148 total energy = -25.44012214 Ry 149 Harris-Foulkes estimate = -25.44012246 Ry 150 estimated scf accuracy < 0.00000069 Ry 151 152 iteration # 5 ecut= 25.00 Ry beta= 0.70 153 Davidson diagonalization with overlap 154 ethr = 6.94E-09, avg # of iterations = 1.4 155 156 total cpu time spent up to now is 1.1 secs 157 158 End of self-consistent calculation 159 160 k = 0.0000 0.0000 0.1535 ( 531 PWs) bands (ev): 161 162 -6.9960 4.5196 5.9667 5.9667 8.4360 11.0403 11.7601 11.7601 163 16.5645 164 165 k =-0.1436-0.2488 0.2558 ( 522 PWs) bands (ev): 166 167 -5.9250 0.3917 5.3512 5.6501 9.2996 10.5303 11.7005 13.5632 168 15.7167 169 170 k = 0.2873 0.4976-0.0512 ( 520 PWs) bands (ev): 171 172 -4.3490 -2.4704 4.7883 6.1554 7.8796 10.8149 12.5849 13.8261 173 17.7262 174 175 k = 0.1436 0.2488 0.0512 ( 525 PWs) bands (ev): 176 177 -6.3695 1.3043 4.9860 7.1720 8.5435 10.8049 12.4702 13.9612 178 15.3511 179 180 k =-0.2873 0.0000 0.3581 ( 519 PWs) bands (ev): 181 182 -5.5427 1.1264 3.5658 4.2978 7.5159 10.4217 13.7076 13.7746 183 16.9045 184 185 k = 0.1436 0.7464 0.0512 ( 510 PWs) bands (ev): 186 187 -3.8393 -1.8099 2.3270 4.2466 8.0539 11.6204 13.3234 15.7202 188 17.3489 189 190 k = 0.0000 0.4976 0.1535 ( 521 PWs) bands (ev): 191 192 -4.7124 -1.4722 3.0016 6.6926 7.7777 12.3034 13.0675 13.4304 193 16.0962 194 195 k = 0.5746 0.0000-0.2558 ( 510 PWs) bands (ev): 196 197 -4.0542 -1.5061 3.7084 3.7296 6.0243 10.0593 15.9112 17.7151 198 18.4776 199 200 k = 0.0000 0.0000 0.4604 ( 522 PWs) bands (ev): 201 202 -5.8586 0.8361 5.8840 5.8840 7.4114 10.0627 10.0627 12.1191 203 17.3944 204 205 k = 0.4309 0.7464 0.1535 ( 520 PWs) bands (ev): 206 207 -4.8492 -0.0498 2.4338 4.7831 7.5088 11.6828 12.0642 14.4760 208 17.7700 209 210 the Fermi energy is 10.0033 ev 211 212! total energy = -25.44012222 Ry 213 Harris-Foulkes estimate = -25.44012223 Ry 214 estimated scf accuracy < 0.00000002 Ry 215 216 The total energy is the sum of the following terms: 217 218 one-electron contribution = 7.72810355 Ry 219 hartree contribution = 1.22165969 Ry 220 xc contribution = -6.50440122 Ry 221 ewald contribution = -27.88552965 Ry 222 smearing contrib. (-TS) = 0.00004540 Ry 223 224 convergence has been achieved in 5 iterations 225 226 Forces acting on atoms (cartesian axes, Ry/au): 227 228 atom 1 type 1 force = 0.00000000 0.00000000 -0.12659777 229 atom 2 type 1 force = 0.00000000 0.00000000 0.12659777 230 231 Total force = 0.179036 Total SCF correction = 0.000024 232 233 234 Computing stress (Cartesian axis) and pressure 235 236 total stress (Ry/bohr**3) (kbar) P= 217.52 237 0.00172374 0.00000000 -0.00000000 253.57 0.00 -0.00 238 0.00000000 0.00172374 0.00000000 0.00 253.57 0.00 239 -0.00000000 0.00000000 0.00098853 -0.00 0.00 145.42 240 241 242 BFGS Geometry Optimization 243 244 number of scf cycles = 1 245 number of bfgs steps = 0 246 247 enthalpy new = -24.6061248137 Ry 248 249 new trust radius = 0.1887860850 bohr 250 new conv_thr = 0.0000001000 Ry 251 252 new unit-cell volume = 211.67521 a.u.^3 ( 31.36703 Ang^3 ) 253 density = 7.93026 g/cm^3 254 255CELL_PARAMETERS (alat= 7.01033623) 256 0.555833834 0.000000000 0.765441019 257 -0.277916743 0.481366175 0.765441024 258 -0.277916743 -0.481366175 0.765441024 259 260ATOMIC_POSITIONS (crystal) 261As 0.282619706 0.282619701 0.282619701 262As -0.282619706 -0.282619701 -0.282619701 263 264 265 266 Writing output data file pwscf.save 267 NEW-OLD atomic charge density approx. for the potential 268 extrapolated charge 8.40823, renormalised to 10.00000 269 270 total cpu time spent up to now is 1.5 secs 271 272 per-process dynamical memory: 3.5 Mb 273 274 Self-consistent Calculation 275 276 iteration # 1 ecut= 25.00 Ry beta= 0.70 277 Davidson diagonalization with overlap 278 ethr = 1.00E-06, avg # of iterations = 5.1 279 280 total cpu time spent up to now is 1.8 secs 281 282 total energy = -25.38370667 Ry 283 Harris-Foulkes estimate = -24.32076633 Ry 284 estimated scf accuracy < 0.02064018 Ry 285 286 iteration # 2 ecut= 25.00 Ry beta= 0.70 287 Davidson diagonalization with overlap 288 ethr = 2.06E-04, avg # of iterations = 2.6 289 290 total cpu time spent up to now is 2.0 secs 291 292 total energy = -25.40138519 Ry 293 Harris-Foulkes estimate = -25.40441072 Ry 294 estimated scf accuracy < 0.00628332 Ry 295 296 iteration # 3 ecut= 25.00 Ry beta= 0.70 297 Davidson diagonalization with overlap 298 ethr = 6.28E-05, avg # of iterations = 1.1 299 300 total cpu time spent up to now is 2.1 secs 301 302 total energy = -25.40159307 Ry 303 Harris-Foulkes estimate = -25.40189699 Ry 304 estimated scf accuracy < 0.00065384 Ry 305 306 iteration # 4 ecut= 25.00 Ry beta= 0.70 307 Davidson diagonalization with overlap 308 ethr = 6.54E-06, avg # of iterations = 2.0 309 310 total cpu time spent up to now is 2.3 secs 311 312 total energy = -25.40163612 Ry 313 Harris-Foulkes estimate = -25.40166440 Ry 314 estimated scf accuracy < 0.00005044 Ry 315 316 iteration # 5 ecut= 25.00 Ry beta= 0.70 317 Davidson diagonalization with overlap 318 ethr = 5.04E-07, avg # of iterations = 2.8 319 320 total cpu time spent up to now is 2.4 secs 321 322 total energy = -25.40166079 Ry 323 Harris-Foulkes estimate = -25.40166153 Ry 324 estimated scf accuracy < 0.00000331 Ry 325 326 iteration # 6 ecut= 25.00 Ry beta= 0.70 327 Davidson diagonalization with overlap 328 ethr = 3.31E-08, avg # of iterations = 1.3 329 330 total cpu time spent up to now is 2.6 secs 331 332 total energy = -25.40165994 Ry 333 Harris-Foulkes estimate = -25.40166086 Ry 334 estimated scf accuracy < 0.00000165 Ry 335 336 iteration # 7 ecut= 25.00 Ry beta= 0.70 337 Davidson diagonalization with overlap 338 ethr = 1.65E-08, avg # of iterations = 2.0 339 340 total cpu time spent up to now is 2.7 secs 341 342 End of self-consistent calculation 343 344 k = 0.0000 0.0000 0.1633 ( 531 PWs) bands (ev): 345 346 -5.9367 7.0817 8.2032 8.2032 11.2582 13.8350 14.3550 14.3550 347 18.4339 348 349 k =-0.1499-0.2597 0.2722 ( 522 PWs) bands (ev): 350 351 -4.6714 2.2296 7.2109 8.1029 11.9028 13.1331 13.4310 16.5292 352 18.1830 353 354 k = 0.2998 0.5194-0.0544 ( 520 PWs) bands (ev): 355 356 -2.8547 -0.9760 6.9923 7.9650 10.0196 13.7451 14.3129 16.3159 357 20.8095 358 359 k = 0.1499 0.2597 0.0544 ( 525 PWs) bands (ev): 360 361 -5.2654 3.5949 7.0489 9.3439 10.6444 13.7211 15.1491 16.5920 362 18.0163 363 364 k =-0.2998 0.0000 0.3810 ( 519 PWs) bands (ev): 365 366 -4.1322 3.3399 5.1342 6.0876 9.0188 12.9443 16.5259 17.0166 367 19.1509 368 369 k = 0.1499 0.7790 0.0544 ( 510 PWs) bands (ev): 370 371 -2.0535 -0.0681 3.6590 5.6372 10.0896 14.2403 15.7481 18.9065 372 20.2716 373 374 k = 0.0000 0.5194 0.1633 ( 521 PWs) bands (ev): 375 376 -3.3504 0.4109 4.7586 8.2224 10.1013 14.6107 15.9234 16.2643 377 18.6227 378 379 k = 0.5997 0.0000-0.2722 ( 510 PWs) bands (ev): 380 381 -2.4288 0.5228 4.8732 5.4349 7.5396 12.5225 18.7270 20.6442 382 21.7479 383 384 k = 0.0000 0.0000 0.4899 ( 522 PWs) bands (ev): 385 386 -4.3331 1.9783 8.1315 8.1315 10.5523 11.9553 11.9553 14.3778 387 20.4089 388 389 k = 0.4498 0.7790 0.1633 ( 520 PWs) bands (ev): 390 391 -3.0367 1.3418 3.7838 6.7673 9.3545 14.2226 14.7924 17.7408 392 20.1087 393 394 the Fermi energy is 11.9332 ev 395 396! total energy = -25.40166017 Ry 397 Harris-Foulkes estimate = -25.40166018 Ry 398 estimated scf accuracy < 3.5E-09 Ry 399 400 The total energy is the sum of the following terms: 401 402 one-electron contribution = 9.92264769 Ry 403 hartree contribution = 0.89911181 Ry 404 xc contribution = -6.68612417 Ry 405 ewald contribution = -29.53716795 Ry 406 smearing contrib. (-TS) = -0.00012755 Ry 407 408 convergence has been achieved in 7 iterations 409 410 Forces acting on atoms (cartesian axes, Ry/au): 411 412 atom 1 type 1 force = -0.00000000 -0.00000000 -0.13944956 413 atom 2 type 1 force = 0.00000000 0.00000000 0.13944956 414 415 Total force = 0.197211 Total SCF correction = 0.000043 416 417 418 Computing stress (Cartesian axis) and pressure 419 420 total stress (Ry/bohr**3) (kbar) P= 444.96 421 0.00333265 0.00000000 -0.00000000 490.25 0.00 -0.00 422 0.00000000 0.00333265 0.00000000 0.00 490.25 0.00 423 -0.00000000 0.00000000 0.00240899 -0.00 0.00 354.37 424 425 426 number of scf cycles = 2 427 number of bfgs steps = 1 428 429 enthalpy old = -24.6061248137 Ry 430 enthalpy new = -24.6821906498 Ry 431 432 CASE: enthalpy_new < enthalpy_old 433 434 new trust radius = 0.3019728046 bohr 435 new conv_thr = 0.0000001000 Ry 436 437 new unit-cell volume = 183.03324 a.u.^3 ( 27.12273 Ang^3 ) 438 density = 9.17123 g/cm^3 439 440CELL_PARAMETERS (alat= 7.01033623) 441 0.539853984 0.000000000 0.701631417 442 -0.269926854 0.467527219 0.701631444 443 -0.269926854 -0.467527219 0.701631444 444 445ATOMIC_POSITIONS (crystal) 446As 0.263861305 0.263861288 0.263861288 447As -0.263861305 -0.263861288 -0.263861288 448 449 450 451 Writing output data file pwscf.save 452 NEW-OLD atomic charge density approx. for the potential 453 extrapolated charge 8.43521, renormalised to 10.00000 454 455 total cpu time spent up to now is 3.1 secs 456 457 per-process dynamical memory: 3.6 Mb 458 459 Self-consistent Calculation 460 461 iteration # 1 ecut= 25.00 Ry beta= 0.70 462 Davidson diagonalization with overlap 463 ethr = 1.00E-06, avg # of iterations = 7.1 464 465 total cpu time spent up to now is 3.4 secs 466 467 total energy = -25.34462710 Ry 468 Harris-Foulkes estimate = -24.15521729 Ry 469 estimated scf accuracy < 0.01769026 Ry 470 471 iteration # 2 ecut= 25.00 Ry beta= 0.70 472 Davidson diagonalization with overlap 473 ethr = 1.77E-04, avg # of iterations = 2.1 474 475 total cpu time spent up to now is 3.6 secs 476 477 total energy = -25.35392007 Ry 478 Harris-Foulkes estimate = -25.35521166 Ry 479 estimated scf accuracy < 0.00290892 Ry 480 481 iteration # 3 ecut= 25.00 Ry beta= 0.70 482 Davidson diagonalization with overlap 483 ethr = 2.91E-05, avg # of iterations = 1.1 484 485 total cpu time spent up to now is 3.7 secs 486 487 total energy = -25.35400719 Ry 488 Harris-Foulkes estimate = -25.35412857 Ry 489 estimated scf accuracy < 0.00027641 Ry 490 491 iteration # 4 ecut= 25.00 Ry beta= 0.70 492 Davidson diagonalization with overlap 493 ethr = 2.76E-06, avg # of iterations = 2.1 494 495 total cpu time spent up to now is 3.9 secs 496 497 total energy = -25.35404740 Ry 498 Harris-Foulkes estimate = -25.35405429 Ry 499 estimated scf accuracy < 0.00001379 Ry 500 501 iteration # 5 ecut= 25.00 Ry beta= 0.70 502 Davidson diagonalization with overlap 503 ethr = 1.38E-07, avg # of iterations = 1.7 504 505 total cpu time spent up to now is 4.0 secs 506 507 total energy = -25.35404840 Ry 508 Harris-Foulkes estimate = -25.35404882 Ry 509 estimated scf accuracy < 0.00000073 Ry 510 511 iteration # 6 ecut= 25.00 Ry beta= 0.70 512 Davidson diagonalization with overlap 513 ethr = 7.33E-09, avg # of iterations = 2.5 514 515 total cpu time spent up to now is 4.1 secs 516 517 End of self-consistent calculation 518 519 k = 0.0000 0.0000 0.1782 ( 531 PWs) bands (ev): 520 521 -4.6205 9.9126 10.7890 10.7890 14.3254 17.6816 17.6816 17.9911 522 19.7716 523 524 k =-0.1544-0.2674 0.2969 ( 522 PWs) bands (ev): 525 526 -3.1157 4.1034 9.8092 11.8603 14.1839 14.3307 16.3499 19.7370 527 21.1375 528 529 k = 0.3087 0.5347-0.0594 ( 520 PWs) bands (ev): 530 531 -1.0934 0.6900 9.9550 10.4615 11.9453 15.7402 17.5257 19.6590 532 24.8247 533 534 k = 0.1544 0.2674 0.0594 ( 525 PWs) bands (ev): 535 536 -3.9458 6.2430 9.4929 11.3902 13.3914 17.6838 18.5316 19.3202 537 20.5552 538 539 k =-0.3087 0.0000 0.4157 ( 519 PWs) bands (ev): 540 541 -2.3094 5.6935 7.7049 8.0169 9.9729 16.1618 19.4720 20.3831 542 20.8735 543 544 k = 0.1544 0.8021 0.0594 ( 510 PWs) bands (ev): 545 546 0.3805 1.7730 5.1132 7.3127 12.5986 16.6469 18.2783 23.1595 547 23.6093 548 549 k = 0.0000 0.5347 0.1782 ( 521 PWs) bands (ev): 550 551 -1.7598 2.5260 7.2643 9.5065 13.4608 16.6331 19.1892 19.8717 552 21.3138 553 554 k = 0.6175 0.0000-0.2969 ( 510 PWs) bands (ev): 555 556 -0.4673 3.6384 5.4660 7.3446 9.0994 15.9645 21.7300 22.8442 557 25.5616 558 559 k = 0.0000 0.0000 0.5345 ( 522 PWs) bands (ev): 560 561 -2.1711 3.2605 10.8670 10.8670 13.5264 13.5264 13.8805 15.9384 562 24.4486 563 564 k = 0.4631 0.8021 0.1782 ( 520 PWs) bands (ev): 565 566 -0.1117 2.1284 5.6222 9.0777 10.9316 16.1662 18.1827 21.5569 567 22.8826 568 569 the Fermi energy is 14.1988 ev 570 571! total energy = -25.35404859 Ry 572 Harris-Foulkes estimate = -25.35404860 Ry 573 estimated scf accuracy < 6.1E-09 Ry 574 575 The total energy is the sum of the following terms: 576 577 one-electron contribution = 12.37614057 Ry 578 hartree contribution = 0.55960979 Ry 579 xc contribution = -6.86700410 Ry 580 ewald contribution = -31.42270908 Ry 581 smearing contrib. (-TS) = -0.00008578 Ry 582 583 convergence has been achieved in 6 iterations 584 585 Forces acting on atoms (cartesian axes, Ry/au): 586 587 atom 1 type 1 force = -0.00000000 0.00000000 -0.06408392 588 atom 2 type 1 force = 0.00000000 0.00000000 0.06408392 589 590 Total force = 0.090628 Total SCF correction = 0.000068 591 592 593 Computing stress (Cartesian axis) and pressure 594 595 total stress (Ry/bohr**3) (kbar) P= 681.16 596 0.00460007 0.00000000 -0.00000000 676.69 0.00 -0.00 597 0.00000000 0.00460007 0.00000000 0.00 676.69 0.00 598 -0.00000000 0.00000000 0.00469112 -0.00 0.00 690.09 599 600 601 number of scf cycles = 3 602 number of bfgs steps = 2 603 604 enthalpy old = -24.6821906498 Ry 605 enthalpy new = -24.7319311401 Ry 606 607 CASE: enthalpy_new < enthalpy_old 608 609 new trust radius = 0.0715331011 bohr 610 new conv_thr = 0.0000000641 Ry 611 612 new unit-cell volume = 190.16871 a.u.^3 ( 28.18010 Ang^3 ) 613 density = 8.82711 g/cm^3 614 615CELL_PARAMETERS (alat= 7.01033623) 616 0.546565452 0.000000000 0.711191207 617 -0.273282598 0.473339520 0.711191243 618 -0.273282598 -0.473339520 0.711191243 619 620ATOMIC_POSITIONS (crystal) 621As 0.259013583 0.259013562 0.259013562 622As -0.259013583 -0.259013562 -0.259013562 623 624 625 626 Writing output data file pwscf.save 627 NEW-OLD atomic charge density approx. for the potential 628 extrapolated charge 10.37520, renormalised to 10.00000 629 630 total cpu time spent up to now is 4.6 secs 631 632 per-process dynamical memory: 3.6 Mb 633 634 Self-consistent Calculation 635 636 iteration # 1 ecut= 25.00 Ry beta= 0.70 637 Davidson diagonalization with overlap 638 ethr = 1.00E-06, avg # of iterations = 6.6 639 640 total cpu time spent up to now is 4.9 secs 641 642 total energy = -25.38978062 Ry 643 Harris-Foulkes estimate = -25.68123756 Ry 644 estimated scf accuracy < 0.00086564 Ry 645 646 iteration # 2 ecut= 25.00 Ry beta= 0.70 647 Davidson diagonalization with overlap 648 ethr = 8.66E-06, avg # of iterations = 2.0 649 650 total cpu time spent up to now is 5.0 secs 651 652 total energy = -25.39023431 Ry 653 Harris-Foulkes estimate = -25.39031697 Ry 654 estimated scf accuracy < 0.00017477 Ry 655 656 iteration # 3 ecut= 25.00 Ry beta= 0.70 657 Davidson diagonalization with overlap 658 ethr = 1.75E-06, avg # of iterations = 1.1 659 660 total cpu time spent up to now is 5.1 secs 661 662 total energy = -25.39024960 Ry 663 Harris-Foulkes estimate = -25.39025656 Ry 664 estimated scf accuracy < 0.00001723 Ry 665 666 iteration # 4 ecut= 25.00 Ry beta= 0.70 667 Davidson diagonalization with overlap 668 ethr = 1.72E-07, avg # of iterations = 1.2 669 670 total cpu time spent up to now is 5.3 secs 671 672 total energy = -25.39025124 Ry 673 Harris-Foulkes estimate = -25.39025158 Ry 674 estimated scf accuracy < 0.00000076 Ry 675 676 iteration # 5 ecut= 25.00 Ry beta= 0.70 677 Davidson diagonalization with overlap 678 ethr = 7.63E-09, avg # of iterations = 3.0 679 680 total cpu time spent up to now is 5.4 secs 681 682 total energy = -25.39025163 Ry 683 Harris-Foulkes estimate = -25.39025166 Ry 684 estimated scf accuracy < 0.00000008 Ry 685 686 iteration # 6 ecut= 25.00 Ry beta= 0.70 687 Davidson diagonalization with overlap 688 ethr = 7.92E-10, avg # of iterations = 1.0 689 690 total cpu time spent up to now is 5.6 secs 691 692 End of self-consistent calculation 693 694 k = 0.0000 0.0000 0.1758 ( 531 PWs) bands (ev): 695 696 -4.8198 9.0293 10.2830 10.2830 13.3627 17.0775 17.0775 17.4618 697 18.9632 698 699 k =-0.1525-0.2641 0.2929 ( 522 PWs) bands (ev): 700 701 -3.3507 3.6000 9.2268 11.6229 13.1494 13.5911 15.4243 19.1739 702 20.0847 703 704 k = 0.3049 0.5282-0.0586 ( 520 PWs) bands (ev): 705 706 -1.3712 0.3037 9.5724 9.9078 11.2118 14.8603 16.7332 18.6006 707 23.9921 708 709 k = 0.1525 0.2641 0.0586 ( 525 PWs) bands (ev): 710 711 -4.1630 5.6772 9.0495 10.6816 12.7384 16.7394 17.9220 18.4116 712 19.3749 713 714 k =-0.3049 0.0000 0.4101 ( 519 PWs) bands (ev): 715 716 -2.5650 4.9815 7.4063 7.6119 9.1986 15.7760 18.6847 19.3937 717 19.7776 718 719 k = 0.1525 0.7922 0.0586 ( 510 PWs) bands (ev): 720 721 0.0485 1.3379 4.7638 6.7971 11.8955 15.8351 17.7093 22.2404 722 22.5660 723 724 k = 0.0000 0.5282 0.1758 ( 521 PWs) bands (ev): 725 726 -2.0359 2.0865 6.9289 8.8408 12.8263 15.6358 18.5853 18.9898 727 20.3177 728 729 k = 0.6099 0.0000-0.2929 ( 510 PWs) bands (ev): 730 731 -0.8097 3.4110 4.7274 6.9658 8.4735 15.5451 20.7289 21.5690 732 24.3833 733 734 k = 0.0000 0.0000 0.5273 ( 522 PWs) bands (ev): 735 736 -2.4035 2.6568 10.4489 10.4489 12.8312 12.8312 13.2317 14.9817 737 23.5667 738 739 k = 0.4574 0.7922 0.1758 ( 520 PWs) bands (ev): 740 741 -0.3055 1.4323 5.3212 8.6726 10.2600 15.3862 17.3843 20.6460 742 22.2409 743 744 the Fermi energy is 13.1969 ev 745 746! total energy = -25.39025163 Ry 747 Harris-Foulkes estimate = -25.39025163 Ry 748 estimated scf accuracy < 8.0E-09 Ry 749 750 The total energy is the sum of the following terms: 751 752 one-electron contribution = 11.89669985 Ry 753 hartree contribution = 0.57917961 Ry 754 xc contribution = -6.79963525 Ry 755 ewald contribution = -31.06647876 Ry 756 smearing contrib. (-TS) = -0.00001707 Ry 757 758 convergence has been achieved in 6 iterations 759 760 Forces acting on atoms (cartesian axes, Ry/au): 761 762 atom 1 type 1 force = -0.00000000 0.00000000 -0.04260571 763 atom 2 type 1 force = 0.00000000 0.00000000 0.04260571 764 765 Total force = 0.060254 Total SCF correction = 0.000016 766 767 768 Computing stress (Cartesian axis) and pressure 769 770 total stress (Ry/bohr**3) (kbar) P= 525.83 771 0.00339000 -0.00000000 -0.00000000 498.69 -0.00 -0.00 772 0.00000000 0.00339000 -0.00000000 0.00 498.69 -0.00 773 -0.00000000 0.00000000 0.00394347 -0.00 0.00 580.10 774 775 776 number of scf cycles = 4 777 number of bfgs steps = 3 778 779 enthalpy old = -24.7319311401 Ry 780 enthalpy new = -24.7438811986 Ry 781 782 CASE: enthalpy_new < enthalpy_old 783 784 new trust radius = 0.1595170423 bohr 785 new conv_thr = 0.0000000426 Ry 786 787 new unit-cell volume = 191.30781 a.u.^3 ( 28.34889 Ang^3 ) 788 density = 8.77455 g/cm^3 789 790CELL_PARAMETERS (alat= 7.01033623) 791 0.545422573 0.000000000 0.718452599 792 -0.272711183 0.472349757 0.718452650 793 -0.272711183 -0.472349757 0.718452650 794 795ATOMIC_POSITIONS (crystal) 796As 0.248348594 0.248348567 0.248348567 797As -0.248348594 -0.248348567 -0.248348567 798 799 800 801 Writing output data file pwscf.save 802 NEW-OLD atomic charge density approx. for the potential 803 extrapolated charge 10.05954, renormalised to 10.00000 804 805 total cpu time spent up to now is 6.0 secs 806 807 per-process dynamical memory: 3.6 Mb 808 809 Self-consistent Calculation 810 811 iteration # 1 ecut= 25.00 Ry beta= 0.70 812 Davidson diagonalization with overlap 813 ethr = 1.00E-06, avg # of iterations = 8.2 814 815 total cpu time spent up to now is 6.3 secs 816 817 total energy = -25.40060177 Ry 818 Harris-Foulkes estimate = -25.44671222 Ry 819 estimated scf accuracy < 0.00124011 Ry 820 821 iteration # 2 ecut= 25.00 Ry beta= 0.70 822 Davidson diagonalization with overlap 823 ethr = 1.24E-05, avg # of iterations = 1.0 824 825 total cpu time spent up to now is 6.4 secs 826 827 total energy = -25.40060421 Ry 828 Harris-Foulkes estimate = -25.40061787 Ry 829 estimated scf accuracy < 0.00009339 Ry 830 831 iteration # 3 ecut= 25.00 Ry beta= 0.70 832 Davidson diagonalization with overlap 833 ethr = 9.34E-07, avg # of iterations = 1.0 834 835 total cpu time spent up to now is 6.5 secs 836 837 total energy = -25.40060605 Ry 838 Harris-Foulkes estimate = -25.40060604 Ry 839 estimated scf accuracy < 0.00000005 Ry 840 841 iteration # 4 ecut= 25.00 Ry beta= 0.70 842 Davidson diagonalization with overlap 843 ethr = 4.70E-10, avg # of iterations = 4.0 844 845 total cpu time spent up to now is 6.7 secs 846 847 total energy = -25.40060672 Ry 848 Harris-Foulkes estimate = -25.40060673 Ry 849 estimated scf accuracy < 0.00000005 Ry 850 851 iteration # 5 ecut= 25.00 Ry beta= 0.70 852 Davidson diagonalization with overlap 853 ethr = 4.70E-10, avg # of iterations = 1.0 854 855 total cpu time spent up to now is 6.9 secs 856 857 End of self-consistent calculation 858 859 k = 0.0000 0.0000 0.1740 ( 531 PWs) bands (ev): 860 861 -4.8323 8.7450 10.3299 10.3299 13.2295 17.0744 17.0744 17.7063 862 18.7930 863 864 k =-0.1528-0.2646 0.2900 ( 522 PWs) bands (ev): 865 866 -3.3645 3.5628 9.0023 12.1614 12.4602 13.5133 15.3424 19.3063 867 19.7034 868 869 k = 0.3056 0.5293-0.0580 ( 520 PWs) bands (ev): 870 871 -1.3483 0.2511 9.6430 9.7335 11.0817 14.5825 16.6495 18.1914 872 23.6342 873 874 k = 0.1528 0.2646 0.0580 ( 525 PWs) bands (ev): 875 876 -4.1680 5.6533 9.0896 10.4995 12.5979 16.5035 18.1060 18.1527 877 18.7736 878 879 k =-0.3056 0.0000 0.4060 ( 519 PWs) bands (ev): 880 881 -2.5861 4.7703 7.5474 7.6656 8.8881 15.8381 18.6425 19.3133 882 19.6537 883 884 k = 0.1528 0.7939 0.0580 ( 510 PWs) bands (ev): 885 886 0.0518 1.3039 4.7332 6.6123 11.7686 15.7585 17.7044 22.0343 887 22.5982 888 889 k = 0.0000 0.5293 0.1740 ( 521 PWs) bands (ev): 890 891 -2.0359 2.0711 6.9582 8.6040 12.7322 15.2386 18.4923 18.9894 892 20.1208 893 894 k = 0.6111 0.0000-0.2900 ( 510 PWs) bands (ev): 895 896 -0.8224 3.6601 4.2749 7.0146 8.3186 15.4954 20.5134 21.2593 897 24.2156 898 899 k = 0.0000 0.0000 0.5220 ( 522 PWs) bands (ev): 900 901 -2.4222 2.3798 10.5756 10.5756 12.7333 12.7333 13.4269 14.8283 902 23.4466 903 904 k = 0.4584 0.7939 0.1740 ( 520 PWs) bands (ev): 905 906 -0.1908 1.0657 5.3558 8.7323 10.2023 15.3102 17.4874 20.5948 907 22.2516 908 909 the Fermi energy is 12.7897 ev 910 911! total energy = -25.40060672 Ry 912 Harris-Foulkes estimate = -25.40060672 Ry 913 estimated scf accuracy < 0.00000001 Ry 914 915 The total energy is the sum of the following terms: 916 917 one-electron contribution = 11.84274296 Ry 918 hartree contribution = 0.57430078 Ry 919 xc contribution = -6.78686844 Ry 920 ewald contribution = -31.03085500 Ry 921 smearing contrib. (-TS) = 0.00007299 Ry 922 923 convergence has been achieved in 5 iterations 924 925 Forces acting on atoms (cartesian axes, Ry/au): 926 927 atom 1 type 1 force = 0.00000000 0.00000000 0.00724301 928 atom 2 type 1 force = -0.00000000 0.00000000 -0.00724301 929 930 Total force = 0.010243 Total SCF correction = 0.000021 931 932 933 Computing stress (Cartesian axis) and pressure 934 935 total stress (Ry/bohr**3) (kbar) P= 494.44 936 0.00317558 -0.00000000 -0.00000000 467.14 -0.00 -0.00 937 0.00000000 0.00317558 0.00000000 0.00 467.14 0.00 938 -0.00000000 0.00000000 0.00373220 -0.00 0.00 549.02 939 940 941 number of scf cycles = 5 942 number of bfgs steps = 4 943 944 enthalpy old = -24.7438811986 Ry 945 enthalpy new = -24.7503645951 Ry 946 947 CASE: enthalpy_new < enthalpy_old 948 949 new trust radius = 0.0303454225 bohr 950 new conv_thr = 0.0000000072 Ry 951 952 new unit-cell volume = 192.20705 a.u.^3 ( 28.48215 Ang^3 ) 953 density = 8.73350 g/cm^3 954 955CELL_PARAMETERS (alat= 7.01033623) 956 0.543728797 0.000000000 0.726333847 957 -0.271864296 0.470882903 0.726333898 958 -0.271864296 -0.470882903 0.726333898 959 960ATOMIC_POSITIONS (crystal) 961As 0.249489770 0.249489744 0.249489744 962As -0.249489770 -0.249489744 -0.249489744 963 964 965 966 Writing output data file pwscf.save 967 NEW-OLD atomic charge density approx. for the potential 968 extrapolated charge 10.04678, renormalised to 10.00000 969 970 total cpu time spent up to now is 7.3 secs 971 972 per-process dynamical memory: 3.6 Mb 973 974 Self-consistent Calculation 975 976 iteration # 1 ecut= 25.00 Ry beta= 0.70 977 Davidson diagonalization with overlap 978 ethr = 1.00E-06, avg # of iterations = 4.2 979 980 total cpu time spent up to now is 7.5 secs 981 982 total energy = -25.40470684 Ry 983 Harris-Foulkes estimate = -25.44069097 Ry 984 estimated scf accuracy < 0.00001906 Ry 985 986 iteration # 2 ecut= 25.00 Ry beta= 0.70 987 Davidson diagonalization with overlap 988 ethr = 1.91E-07, avg # of iterations = 2.0 989 990 total cpu time spent up to now is 7.7 secs 991 992 total energy = -25.40471158 Ry 993 Harris-Foulkes estimate = -25.40471221 Ry 994 estimated scf accuracy < 0.00000236 Ry 995 996 iteration # 3 ecut= 25.00 Ry beta= 0.70 997 Davidson diagonalization with overlap 998 ethr = 2.36E-08, avg # of iterations = 1.1 999 1000 total cpu time spent up to now is 7.8 secs 1001 1002 total energy = -25.40471165 Ry 1003 Harris-Foulkes estimate = -25.40471166 Ry 1004 estimated scf accuracy < 0.00000009 Ry 1005 1006 iteration # 4 ecut= 25.00 Ry beta= 0.70 1007 Davidson diagonalization with overlap 1008 ethr = 9.40E-10, avg # of iterations = 2.2 1009 1010 total cpu time spent up to now is 7.9 secs 1011 1012 End of self-consistent calculation 1013 1014 k = 0.0000 0.0000 0.1721 ( 531 PWs) bands (ev): 1015 1016 -4.8684 8.5218 10.3471 10.3471 13.1538 16.9881 16.9881 17.6923 1017 18.7833 1018 1019 k =-0.1533-0.2655 0.2868 ( 522 PWs) bands (ev): 1020 1021 -3.4069 3.5408 8.7825 12.2042 12.3208 13.4821 15.2822 19.3381 1022 19.4614 1023 1024 k = 0.3065 0.5309-0.0574 ( 520 PWs) bands (ev): 1025 1026 -1.3612 0.2051 9.5378 9.6195 11.0434 14.4602 16.5245 17.8732 1027 23.2228 1028 1029 k = 0.1533 0.2655 0.0574 ( 525 PWs) bands (ev): 1030 1031 -4.1937 5.6149 9.0944 10.3726 12.4652 16.3434 17.8815 17.9764 1032 18.6180 1033 1034 k =-0.3065 0.0000 0.4016 ( 519 PWs) bands (ev): 1035 1036 -2.6456 4.6118 7.5214 7.7041 8.8034 15.7623 18.6183 19.3228 1037 19.6757 1038 1039 k = 0.1533 0.7964 0.0574 ( 510 PWs) bands (ev): 1040 1041 -0.0156 1.2829 4.7084 6.4701 11.6582 15.7371 17.6956 21.8549 1042 22.5381 1043 1044 k = 0.0000 0.5309 0.1721 ( 521 PWs) bands (ev): 1045 1046 -2.0589 2.0442 6.8979 8.4938 12.5607 15.0159 18.3718 18.9588 1047 20.0346 1048 1049 k = 0.6131 0.0000-0.2868 ( 510 PWs) bands (ev): 1050 1051 -0.8624 3.5819 4.1804 7.0437 8.2275 15.3333 20.3662 21.1607 1052 24.0839 1053 1054 k = 0.0000 0.0000 0.5163 ( 522 PWs) bands (ev): 1055 1056 -2.5081 2.1955 10.6186 10.6186 12.7373 12.7373 13.5006 14.8818 1057 23.2834 1058 1059 k = 0.4598 0.7964 0.1721 ( 520 PWs) bands (ev): 1060 1061 -0.2908 0.9360 5.3488 8.7523 10.2179 15.3101 17.5576 20.5942 1062 22.0236 1063 1064 the Fermi energy is 12.7946 ev 1065 1066! total energy = -25.40471166 Ry 1067 Harris-Foulkes estimate = -25.40471166 Ry 1068 estimated scf accuracy < 2.8E-09 Ry 1069 1070 The total energy is the sum of the following terms: 1071 1072 one-electron contribution = 11.77377374 Ry 1073 hartree contribution = 0.58046190 Ry 1074 xc contribution = -6.77983684 Ry 1075 ewald contribution = -30.97912861 Ry 1076 smearing contrib. (-TS) = 0.00001815 Ry 1077 1078 convergence has been achieved in 4 iterations 1079 1080 Forces acting on atoms (cartesian axes, Ry/au): 1081 1082 atom 1 type 1 force = 0.00000000 -0.00000000 0.00217846 1083 atom 2 type 1 force = -0.00000000 0.00000000 -0.00217846 1084 1085 Total force = 0.003081 Total SCF correction = 0.000004 1086 1087 1088 Computing stress (Cartesian axis) and pressure 1089 1090 total stress (Ry/bohr**3) (kbar) P= 480.35 1091 0.00311301 0.00000000 -0.00000000 457.94 0.00 -0.00 1092 0.00000000 0.00311301 0.00000000 0.00 457.94 0.00 1093 -0.00000000 0.00000000 0.00356997 -0.00 0.00 525.16 1094 1095 1096 number of scf cycles = 6 1097 number of bfgs steps = 5 1098 1099 enthalpy old = -24.7503645951 Ry 1100 enthalpy new = -24.7514130786 Ry 1101 1102 CASE: enthalpy_new < enthalpy_old 1103 1104 new trust radius = 0.0451299230 bohr 1105 new conv_thr = 0.0000000022 Ry 1106 1107 new unit-cell volume = 192.30794 a.u.^3 ( 28.49710 Ang^3 ) 1108 density = 8.72892 g/cm^3 1109 1110CELL_PARAMETERS (alat= 7.01033623) 1111 0.539498736 0.000000000 0.738155717 1112 -0.269749272 0.467219562 0.738155770 1113 -0.269749272 -0.467219562 0.738155770 1114 1115ATOMIC_POSITIONS (crystal) 1116As 0.250230244 0.250230218 0.250230218 1117As -0.250230244 -0.250230218 -0.250230218 1118 1119 1120 1121 Writing output data file pwscf.save 1122 NEW-OLD atomic charge density approx. for the potential 1123 extrapolated charge 10.00525, renormalised to 10.00000 1124 1125 total cpu time spent up to now is 8.3 secs 1126 1127 per-process dynamical memory: 3.6 Mb 1128 1129 Self-consistent Calculation 1130 1131 iteration # 1 ecut= 25.00 Ry beta= 0.70 1132 Davidson diagonalization with overlap 1133 ethr = 1.00E-06, avg # of iterations = 4.2 1134 1135 total cpu time spent up to now is 8.6 secs 1136 1137 total energy = -25.40615028 Ry 1138 Harris-Foulkes estimate = -25.41017949 Ry 1139 estimated scf accuracy < 0.00001076 Ry 1140 1141 iteration # 2 ecut= 25.00 Ry beta= 0.70 1142 Davidson diagonalization with overlap 1143 ethr = 1.08E-07, avg # of iterations = 1.0 1144 1145 total cpu time spent up to now is 8.7 secs 1146 1147 total energy = -25.40615049 Ry 1148 Harris-Foulkes estimate = -25.40615045 Ry 1149 estimated scf accuracy < 0.00000091 Ry 1150 1151 iteration # 3 ecut= 25.00 Ry beta= 0.70 1152 Davidson diagonalization with overlap 1153 ethr = 9.06E-09, avg # of iterations = 1.0 1154 1155 total cpu time spent up to now is 8.8 secs 1156 1157 End of self-consistent calculation 1158 1159 k = 0.0000 0.0000 0.1693 ( 531 PWs) bands (ev): 1160 1161 -4.8845 8.2744 10.4947 10.4947 13.2148 16.9902 16.9902 17.8216 1162 18.9005 1163 1164 k =-0.1545-0.2675 0.2822 ( 522 PWs) bands (ev): 1165 1166 -3.4250 3.6024 8.5226 12.2806 12.3366 13.5717 15.3496 19.2306 1167 19.5376 1168 1169 k = 0.3089 0.5351-0.0564 ( 520 PWs) bands (ev): 1170 1171 -1.3175 0.2074 9.3179 9.6824 11.1041 14.4010 16.4804 17.5058 1172 22.6964 1173 1174 k = 0.1545 0.2675 0.0564 ( 525 PWs) bands (ev): 1175 1176 -4.1881 5.6729 9.2086 10.2617 12.3700 16.2290 17.5992 17.8446 1177 18.5714 1178 1179 k =-0.3089 0.0000 0.3951 ( 519 PWs) bands (ev): 1180 1181 -2.6869 4.4588 7.5629 7.8634 8.7963 15.7402 18.7361 19.5191 1182 19.9072 1183 1184 k = 0.1545 0.8026 0.0564 ( 510 PWs) bands (ev): 1185 1186 -0.0481 1.3360 4.7393 6.3245 11.5988 15.8452 17.8154 21.7161 1187 22.6164 1188 1189 k = 0.0000 0.5351 0.1693 ( 521 PWs) bands (ev): 1190 1191 -2.0351 2.0940 6.8807 8.4199 12.3839 14.7946 18.3278 19.0670 1192 20.0763 1193 1194 k = 0.6179 0.0000-0.2822 ( 510 PWs) bands (ev): 1195 1196 -0.8532 3.5335 4.1230 7.1823 8.1787 15.1753 20.2845 21.1800 1197 24.0390 1198 1199 k = 0.0000 0.0000 0.5080 ( 522 PWs) bands (ev): 1200 1201 -2.5952 1.9839 10.8005 10.8005 12.8741 12.8741 13.7766 15.1431 1202 23.1789 1203 1204 k = 0.4634 0.8026 0.1693 ( 520 PWs) bands (ev): 1205 1206 -0.3963 0.8217 5.4146 8.8845 10.3686 15.4528 17.8460 20.7223 1207 21.8295 1208 1209 the Fermi energy is 12.9314 ev 1210 1211! total energy = -25.40615051 Ry 1212 Harris-Foulkes estimate = -25.40615051 Ry 1213 estimated scf accuracy < 8.2E-10 Ry 1214 1215 The total energy is the sum of the following terms: 1216 1217 one-electron contribution = 11.75888329 Ry 1218 hartree contribution = 0.58344315 Ry 1219 xc contribution = -6.77985140 Ry 1220 ewald contribution = -30.96864367 Ry 1221 smearing contrib. (-TS) = 0.00001812 Ry 1222 1223 convergence has been achieved in 3 iterations 1224 1225 Forces acting on atoms (cartesian axes, Ry/au): 1226 1227 atom 1 type 1 force = -0.00000000 0.00000000 -0.00093854 1228 atom 2 type 1 force = 0.00000000 -0.00000000 0.00093854 1229 1230 Total force = 0.001327 Total SCF correction = 0.000002 1231 1232 1233 Computing stress (Cartesian axis) and pressure 1234 1235 total stress (Ry/bohr**3) (kbar) P= 478.07 1236 0.00316738 -0.00000000 -0.00000000 465.94 -0.00 -0.00 1237 -0.00000000 0.00316738 0.00000000 -0.00 465.94 0.00 1238 -0.00000000 0.00000000 0.00341472 -0.00 0.00 502.32 1239 1240 1241 number of scf cycles = 7 1242 number of bfgs steps = 6 1243 1244 enthalpy old = -24.7514130786 Ry 1245 enthalpy new = -24.7525090096 Ry 1246 1247 CASE: enthalpy_new < enthalpy_old 1248 1249 new trust radius = 0.0451322681 bohr 1250 new conv_thr = 0.0000000010 Ry 1251 1252 new unit-cell volume = 191.31213 a.u.^3 ( 28.34953 Ang^3 ) 1253 density = 8.77435 g/cm^3 1254 1255CELL_PARAMETERS (alat= 7.01033623) 1256 0.533774669 0.000000000 0.750167473 1257 -0.266887248 0.462262374 0.750167529 1258 -0.266887248 -0.462262374 0.750167529 1259 1260ATOMIC_POSITIONS (crystal) 1261As 0.250427008 0.250426982 0.250426982 1262As -0.250427008 -0.250426982 -0.250426982 1263 1264 1265 1266 Writing output data file pwscf.save 1267 NEW-OLD atomic charge density approx. for the potential 1268 extrapolated charge 9.94795, renormalised to 10.00000 1269 1270 total cpu time spent up to now is 9.3 secs 1271 1272 per-process dynamical memory: 3.6 Mb 1273 1274 Self-consistent Calculation 1275 1276 iteration # 1 ecut= 25.00 Ry beta= 0.70 1277 Davidson diagonalization with overlap 1278 ethr = 1.00E-06, avg # of iterations = 4.8 1279 1280 Threshold (ethr) on eigenvalues was too large: 1281 Diagonalizing with lowered threshold 1282 1283 Davidson diagonalization with overlap 1284 ethr = 6.52E-08, avg # of iterations = 1.0 1285 1286 total cpu time spent up to now is 9.6 secs 1287 1288 total energy = -25.40319975 Ry 1289 Harris-Foulkes estimate = -25.36315409 Ry 1290 estimated scf accuracy < 0.00000653 Ry 1291 1292 iteration # 2 ecut= 25.00 Ry beta= 0.70 1293 Davidson diagonalization with overlap 1294 ethr = 6.53E-08, avg # of iterations = 2.3 1295 1296 total cpu time spent up to now is 9.8 secs 1297 1298 total energy = -25.40320497 Ry 1299 Harris-Foulkes estimate = -25.40320548 Ry 1300 estimated scf accuracy < 0.00000197 Ry 1301 1302 iteration # 3 ecut= 25.00 Ry beta= 0.70 1303 Davidson diagonalization with overlap 1304 ethr = 1.97E-08, avg # of iterations = 1.5 1305 1306 total cpu time spent up to now is 9.9 secs 1307 1308 total energy = -25.40320497 Ry 1309 Harris-Foulkes estimate = -25.40320503 Ry 1310 estimated scf accuracy < 0.00000028 Ry 1311 1312 iteration # 4 ecut= 25.00 Ry beta= 0.70 1313 Davidson diagonalization with overlap 1314 ethr = 2.75E-09, avg # of iterations = 1.8 1315 1316 total cpu time spent up to now is 10.0 secs 1317 1318 total energy = -25.40320499 Ry 1319 Harris-Foulkes estimate = -25.40320500 Ry 1320 estimated scf accuracy < 7.1E-09 Ry 1321 1322 iteration # 5 ecut= 25.00 Ry beta= 0.70 1323 Davidson diagonalization with overlap 1324 ethr = 7.05E-11, avg # of iterations = 2.5 1325 1326 total cpu time spent up to now is 10.2 secs 1327 1328 End of self-consistent calculation 1329 1330 k = 0.0000 0.0000 0.1666 ( 531 PWs) bands (ev): 1331 1332 -4.8648 8.0791 10.7614 10.7614 13.4382 17.1183 17.1183 18.1032 1333 18.8110 1334 1335 k =-0.1561-0.2704 0.2777 ( 522 PWs) bands (ev): 1336 1337 -3.3999 3.7480 8.3246 12.4254 12.5044 13.7855 15.5462 19.1058 1338 19.8990 1339 1340 k = 0.3122 0.5408-0.0555 ( 520 PWs) bands (ev): 1341 1342 -1.2129 0.2756 9.1631 9.8428 11.2660 14.4495 16.5654 17.2214 1343 22.2448 1344 1345 k = 0.1561 0.2704 0.0555 ( 525 PWs) bands (ev): 1346 1347 -4.1408 5.8389 9.4270 10.2041 12.3694 16.1906 17.3900 17.8302 1348 18.6646 1349 1350 k =-0.3122 0.0000 0.3888 ( 519 PWs) bands (ev): 1351 1352 -2.6828 4.3672 7.6884 8.1219 8.8992 15.8104 18.9944 19.8753 1353 20.3088 1354 1355 k = 0.1561 0.8112 0.0555 ( 510 PWs) bands (ev): 1356 1357 -0.0151 1.4671 4.8345 6.2378 11.6279 16.0704 18.0698 21.6664 1358 22.6764 1359 1360 k = 0.0000 0.5408 0.1666 ( 521 PWs) bands (ev): 1361 1362 -1.9558 2.2290 6.9341 8.4242 12.2676 14.6625 18.4131 19.3123 1363 20.2687 1364 1365 k = 0.6245 0.0000-0.2777 ( 510 PWs) bands (ev): 1366 1367 -0.7781 3.5648 4.1202 7.4133 8.2051 15.1057 20.3147 21.3265 1368 24.0848 1369 1370 k = 0.0000 0.0000 0.4999 ( 522 PWs) bands (ev): 1371 1372 -2.6427 1.8223 11.0990 11.0990 13.1312 13.1312 14.2173 15.5656 1373 23.1898 1374 1375 k = 0.4684 0.8112 0.1666 ( 520 PWs) bands (ev): 1376 1377 -0.4525 0.7648 5.5583 9.1166 10.6356 15.7228 18.3036 20.8722 1378 21.8699 1379 1380 the Fermi energy is 13.1885 ev 1381 1382! total energy = -25.40320499 Ry 1383 Harris-Foulkes estimate = -25.40320499 Ry 1384 estimated scf accuracy < 9.4E-10 Ry 1385 1386 The total energy is the sum of the following terms: 1387 1388 one-electron contribution = 11.82566107 Ry 1389 hartree contribution = 0.57945328 Ry 1390 xc contribution = -6.78865716 Ry 1391 ewald contribution = -31.01968031 Ry 1392 smearing contrib. (-TS) = 0.00001812 Ry 1393 1394 convergence has been achieved in 5 iterations 1395 1396 Forces acting on atoms (cartesian axes, Ry/au): 1397 1398 atom 1 type 1 force = -0.00000000 0.00000000 -0.00184042 1399 atom 2 type 1 force = 0.00000000 0.00000000 0.00184042 1400 1401 Total force = 0.002603 Total SCF correction = 0.000002 1402 1403 1404 Computing stress (Cartesian axis) and pressure 1405 1406 total stress (Ry/bohr**3) (kbar) P= 491.79 1407 0.00336290 -0.00000000 -0.00000000 494.70 -0.00 -0.00 1408 -0.00000000 0.00336290 0.00000000 -0.00 494.70 0.00 1409 -0.00000000 -0.00000000 0.00330352 -0.00 -0.00 485.96 1410 1411 1412 number of scf cycles = 8 1413 number of bfgs steps = 7 1414 1415 enthalpy old = -24.7525090096 Ry 1416 enthalpy new = -24.7529481677 Ry 1417 1418 CASE: enthalpy_new < enthalpy_old 1419 1420 new trust radius = 0.0098897105 bohr 1421 new conv_thr = 0.0000000018 Ry 1422 1423 new unit-cell volume = 190.99432 a.u.^3 ( 28.30244 Ang^3 ) 1424 density = 8.78895 g/cm^3 1425 1426CELL_PARAMETERS (alat= 7.01033623) 1427 0.534287031 0.000000000 0.747485585 1428 -0.267143429 0.462706093 0.747485642 1429 -0.267143429 -0.462706093 0.747485642 1430 1431ATOMIC_POSITIONS (crystal) 1432As 0.250142892 0.250142866 0.250142866 1433As -0.250142892 -0.250142866 -0.250142866 1434 1435 1436 1437 Writing output data file pwscf.save 1438 NEW-OLD atomic charge density approx. for the potential 1439 extrapolated charge 9.98336, renormalised to 10.00000 1440 1441 total cpu time spent up to now is 10.6 secs 1442 1443 per-process dynamical memory: 3.6 Mb 1444 1445 Self-consistent Calculation 1446 1447 iteration # 1 ecut= 25.00 Ry beta= 0.70 1448 Davidson diagonalization with overlap 1449 ethr = 1.00E-06, avg # of iterations = 3.1 1450 1451 Threshold (ethr) on eigenvalues was too large: 1452 Diagonalizing with lowered threshold 1453 1454 Davidson diagonalization with overlap 1455 ethr = 1.64E-08, avg # of iterations = 1.4 1456 1457 total cpu time spent up to now is 10.9 secs 1458 1459 total energy = -25.40217353 Ry 1460 Harris-Foulkes estimate = -25.38935431 Ry 1461 estimated scf accuracy < 0.00000165 Ry 1462 1463 iteration # 2 ecut= 25.00 Ry beta= 0.70 1464 Davidson diagonalization with overlap 1465 ethr = 1.65E-08, avg # of iterations = 2.0 1466 1467 total cpu time spent up to now is 11.1 secs 1468 1469 total energy = -25.40217418 Ry 1470 Harris-Foulkes estimate = -25.40217424 Ry 1471 estimated scf accuracy < 0.00000022 Ry 1472 1473 iteration # 3 ecut= 25.00 Ry beta= 0.70 1474 Davidson diagonalization with overlap 1475 ethr = 2.16E-09, avg # of iterations = 1.0 1476 1477 total cpu time spent up to now is 11.2 secs 1478 1479 total energy = -25.40217418 Ry 1480 Harris-Foulkes estimate = -25.40217418 Ry 1481 estimated scf accuracy < 0.00000002 Ry 1482 1483 iteration # 4 ecut= 25.00 Ry beta= 0.70 1484 Davidson diagonalization with overlap 1485 ethr = 1.60E-10, avg # of iterations = 1.4 1486 1487 total cpu time spent up to now is 11.3 secs 1488 1489 End of self-consistent calculation 1490 1491 k = 0.0000 0.0000 0.1672 ( 531 PWs) bands (ev): 1492 1493 -4.8525 8.1616 10.7561 10.7561 13.4668 17.1473 17.1473 18.1149 1494 18.8774 1495 1496 k =-0.1560-0.2701 0.2787 ( 522 PWs) bands (ev): 1497 1498 -3.3857 3.7597 8.3907 12.4669 12.4934 13.7962 15.5767 19.1863 1499 19.8837 1500 1501 k = 0.3119 0.5403-0.0557 ( 520 PWs) bands (ev): 1502 1503 -1.2075 0.2904 9.2246 9.8511 11.2821 14.4864 16.6081 17.3273 1504 22.3742 1505 1506 k = 0.1560 0.2701 0.0557 ( 525 PWs) bands (ev): 1507 1508 -4.1319 5.8526 9.4254 10.2578 12.4110 16.2650 17.4679 17.8849 1509 18.7063 1510 1511 k =-0.3119 0.0000 0.3902 ( 519 PWs) bands (ev): 1512 1513 -2.6633 4.4236 7.6998 8.1100 8.9186 15.8332 19.0068 19.8771 1514 20.3132 1515 1516 k = 0.1560 0.8104 0.0557 ( 510 PWs) bands (ev): 1517 1518 0.0074 1.4761 4.8424 6.2799 11.6691 16.0869 18.0660 21.7441 1519 22.7623 1520 1521 k = 0.0000 0.5403 0.1672 ( 521 PWs) bands (ev): 1522 1523 -1.9477 2.2387 6.9547 8.4567 12.3356 14.7332 18.4479 19.3294 1524 20.2978 1525 1526 k = 0.6239 0.0000-0.2787 ( 510 PWs) bands (ev): 1527 1528 -0.7644 3.5991 4.1419 7.4043 8.2385 15.1500 20.3719 21.3713 1529 24.1598 1530 1531 k = 0.0000 0.0000 0.5017 ( 522 PWs) bands (ev): 1532 1533 -2.6146 1.8796 11.0874 11.0874 13.1292 13.1292 14.1982 15.5487 1534 23.2516 1535 1536 k = 0.4679 0.8104 0.1672 ( 520 PWs) bands (ev): 1537 1538 -0.4174 0.8038 5.5593 9.1109 10.6328 15.7275 18.2904 20.9121 1539 21.9142 1540 1541 the Fermi energy is 13.4095 ev 1542 1543! total energy = -25.40217418 Ry 1544 Harris-Foulkes estimate = -25.40217418 Ry 1545 estimated scf accuracy < 2.6E-10 Ry 1546 1547 The total energy is the sum of the following terms: 1548 1549 one-electron contribution = 11.84843316 Ry 1550 hartree contribution = 0.57791914 Ry 1551 xc contribution = -6.79138614 Ry 1552 ewald contribution = -31.03714940 Ry 1553 smearing contrib. (-TS) = 0.00000906 Ry 1554 1555 convergence has been achieved in 4 iterations 1556 1557 Forces acting on atoms (cartesian axes, Ry/au): 1558 1559 atom 1 type 1 force = -0.00000000 0.00000000 -0.00062490 1560 atom 2 type 1 force = 0.00000000 0.00000000 0.00062490 1561 1562 Total force = 0.000884 Total SCF correction = 0.000001 1563 1564 1565 Computing stress (Cartesian axis) and pressure 1566 1567 total stress (Ry/bohr**3) (kbar) P= 496.88 1568 0.00337773 -0.00000000 -0.00000000 496.88 -0.00 -0.00 1569 -0.00000000 0.00337773 0.00000000 -0.00 496.88 0.00 1570 -0.00000000 0.00000000 0.00337777 -0.00 0.00 496.89 1571 1572 1573 number of scf cycles = 9 1574 number of bfgs steps = 8 1575 1576 enthalpy old = -24.7529481677 Ry 1577 enthalpy new = -24.7529975803 Ry 1578 1579 CASE: enthalpy_new < enthalpy_old 1580 1581 new trust radius = 0.0021564219 bohr 1582 new conv_thr = 0.0000000010 Ry 1583 1584 new unit-cell volume = 190.79974 a.u.^3 ( 28.27360 Ang^3 ) 1585 density = 8.79791 g/cm^3 1586 1587CELL_PARAMETERS (alat= 7.01033623) 1588 0.534112779 0.000000000 0.747211384 1589 -0.267056304 0.462555186 0.747211442 1590 -0.267056304 -0.462555186 0.747211442 1591 1592ATOMIC_POSITIONS (crystal) 1593As 0.250005719 0.250005692 0.250005692 1594As -0.250005719 -0.250005692 -0.250005692 1595 1596 1597 1598 Writing output data file pwscf.save 1599 NEW-OLD atomic charge density approx. for the potential 1600 extrapolated charge 9.98980, renormalised to 10.00000 1601 1602 total cpu time spent up to now is 11.7 secs 1603 1604 per-process dynamical memory: 3.6 Mb 1605 1606 Self-consistent Calculation 1607 1608 iteration # 1 ecut= 25.00 Ry beta= 0.70 1609 Davidson diagonalization with overlap 1610 ethr = 1.00E-06, avg # of iterations = 2.0 1611 1612 Threshold (ethr) on eigenvalues was too large: 1613 Diagonalizing with lowered threshold 1614 1615 Davidson diagonalization with overlap 1616 ethr = 3.74E-09, avg # of iterations = 2.3 1617 1618 total cpu time spent up to now is 12.0 secs 1619 1620 total energy = -25.40151612 Ry 1621 Harris-Foulkes estimate = -25.39365474 Ry 1622 estimated scf accuracy < 0.00000036 Ry 1623 1624 iteration # 2 ecut= 25.00 Ry beta= 0.70 1625 Davidson diagonalization with overlap 1626 ethr = 3.55E-09, avg # of iterations = 2.0 1627 1628 total cpu time spent up to now is 12.2 secs 1629 1630 total energy = -25.40151634 Ry 1631 Harris-Foulkes estimate = -25.40151636 Ry 1632 estimated scf accuracy < 0.00000007 Ry 1633 1634 iteration # 3 ecut= 25.00 Ry beta= 0.70 1635 Davidson diagonalization with overlap 1636 ethr = 6.87E-10, avg # of iterations = 1.0 1637 1638 total cpu time spent up to now is 12.3 secs 1639 1640 total energy = -25.40151634 Ry 1641 Harris-Foulkes estimate = -25.40151634 Ry 1642 estimated scf accuracy < 7.7E-09 Ry 1643 1644 iteration # 4 ecut= 25.00 Ry beta= 0.70 1645 Davidson diagonalization with overlap 1646 ethr = 7.70E-11, avg # of iterations = 1.8 1647 1648 total cpu time spent up to now is 12.4 secs 1649 1650 End of self-consistent calculation 1651 1652 k = 0.0000 0.0000 0.1673 ( 531 PWs) bands (ev): 1653 1654 -4.8461 8.1811 10.7721 10.7721 13.4935 17.1679 17.1679 18.1382 1655 18.8949 1656 1657 k =-0.1560-0.2702 0.2788 ( 522 PWs) bands (ev): 1658 1659 -3.3782 3.7741 8.4047 12.4946 12.4996 13.8151 15.6016 19.2104 1660 19.9027 1661 1662 k = 0.3120 0.5405-0.0558 ( 520 PWs) bands (ev): 1663 1664 -1.1982 0.3011 9.2393 9.8655 11.2994 14.5050 16.6312 17.3510 1665 22.3967 1666 1667 k = 0.1560 0.2702 0.0558 ( 525 PWs) bands (ev): 1668 1669 -4.1250 5.8694 9.4397 10.2749 12.4280 16.2907 17.4857 17.9064 1670 18.7298 1671 1672 k =-0.3120 0.0000 0.3903 ( 519 PWs) bands (ev): 1673 1674 -2.6550 4.4400 7.7129 8.1227 8.9342 15.8475 19.0291 19.9017 1675 20.3414 1676 1677 k = 0.1560 0.8107 0.0558 ( 510 PWs) bands (ev): 1678 1679 0.0189 1.4886 4.8522 6.2915 11.6875 16.1082 18.0823 21.7709 1680 22.7868 1681 1682 k = 0.0000 0.5405 0.1673 ( 521 PWs) bands (ev): 1683 1684 -1.9389 2.2518 6.9667 8.4705 12.3546 14.7531 18.4681 19.3526 1685 20.3226 1686 1687 k = 0.6241 0.0000-0.2788 ( 510 PWs) bands (ev): 1688 1689 -0.7537 3.6147 4.1510 7.4163 8.2538 15.1640 20.3966 21.3985 1690 24.1908 1691 1692 k = 0.0000 0.0000 0.5019 ( 522 PWs) bands (ev): 1693 1694 -2.6064 1.8921 11.1029 11.1029 13.1460 13.1460 14.2202 15.5704 1695 23.2768 1696 1697 k = 0.4681 0.8107 0.1673 ( 520 PWs) bands (ev): 1698 1699 -0.4069 0.8159 5.5696 9.1243 10.6498 15.7474 18.3154 20.9338 1700 21.9393 1701 1702 the Fermi energy is 13.4363 ev 1703 1704! total energy = -25.40151634 Ry 1705 Harris-Foulkes estimate = -25.40151634 Ry 1706 estimated scf accuracy < 1.3E-10 Ry 1707 1708 The total energy is the sum of the following terms: 1709 1710 one-electron contribution = 11.86226070 Ry 1711 hartree contribution = 0.57698784 Ry 1712 xc contribution = -6.79306467 Ry 1713 ewald contribution = -31.04770927 Ry 1714 smearing contrib. (-TS) = 0.00000906 Ry 1715 1716 convergence has been achieved in 4 iterations 1717 1718 Forces acting on atoms (cartesian axes, Ry/au): 1719 1720 atom 1 type 1 force = -0.00000000 0.00000000 -0.00002533 1721 atom 2 type 1 force = 0.00000000 -0.00000000 0.00002533 1722 1723 Total force = 0.000036 Total SCF correction = 0.000000 1724 1725 1726 Computing stress (Cartesian axis) and pressure 1727 1728 total stress (Ry/bohr**3) (kbar) P= 499.90 1729 0.00339784 -0.00000000 -0.00000000 499.84 -0.00 -0.00 1730 0.00000000 0.00339784 0.00000000 0.00 499.84 0.00 1731 -0.00000000 0.00000000 0.00339904 -0.00 0.00 500.02 1732 1733 1734 bfgs converged in 10 scf cycles and 9 bfgs steps 1735 (criteria: energy < 1.0E-04 Ry, force < 1.0E-03Ry/Bohr, cell < 5.0E-01kbar) 1736 1737 End of BFGS Geometry Optimization 1738 1739 Final enthalpy = -24.7530010968 Ry 1740Begin final coordinates 1741 new unit-cell volume = 190.79974 a.u.^3 ( 28.27360 Ang^3 ) 1742 density = 8.79791 g/cm^3 1743 1744CELL_PARAMETERS (alat= 7.01033623) 1745 0.534112779 0.000000000 0.747211384 1746 -0.267056304 0.462555186 0.747211442 1747 -0.267056304 -0.462555186 0.747211442 1748 1749ATOMIC_POSITIONS (crystal) 1750As 0.250005719 0.250005692 0.250005692 1751As -0.250005719 -0.250005692 -0.250005692 1752End final coordinates 1753 1754 1755 1756 A final scf calculation at the relaxed structure. 1757 The G-vectors are recalculated for the final unit cell 1758 Results may differ from those at the preceding step. 1759 1760 G-vector sticks info 1761 -------------------- 1762 sticks: dense smooth PW G-vecs: dense smooth PW 1763 Sum 287 287 93 3221 3221 633 1764 1765 1766 1767 bravais-lattice index = 0 1768 lattice parameter (alat) = 7.0103 a.u. 1769 unit-cell volume = 190.7997 (a.u.)^3 1770 number of atoms/cell = 2 1771 number of atomic types = 1 1772 number of electrons = 10.00 1773 number of Kohn-Sham states= 9 1774 kinetic-energy cutoff = 25.0000 Ry 1775 charge density cutoff = 100.0000 Ry 1776 convergence threshold = 1.0E-09 1777 mixing beta = 0.7000 1778 number of iterations used = 8 plain mixing 1779 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) 1780 1781 celldm(1)= 7.010336 celldm(2)= 0.000000 celldm(3)= 0.000000 1782 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 1783 1784 crystal axes: (cart. coord. in units of alat) 1785 a(1) = ( 0.534113 0.000000 0.747211 ) 1786 a(2) = ( -0.267056 0.462555 0.747211 ) 1787 a(3) = ( -0.267056 -0.462555 0.747211 ) 1788 1789 reciprocal axes: (cart. coord. in units 2 pi/alat) 1790 b(1) = ( 1.248176 0.000000 0.446103 ) 1791 b(2) = ( -0.624088 1.080952 0.446103 ) 1792 b(3) = ( -0.624088 -1.080952 0.446103 ) 1793 1794 1795 PseudoPot. # 1 for As read from file: 1796 /home/giannozz/trunk/espresso/test-suite/..//pseudo/As.pz-bhs.UPF 1797 MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 1798 Pseudo is Norm-conserving, Zval = 5.0 1799 Generated by new atomic code, or converted to UPF format 1800 Using radial grid of 525 points, 2 beta functions with: 1801 l(1) = 0 1802 l(2) = 1 1803 1804 atomic species valence mass pseudopotential 1805 As 5.00 74.90000 As( 1.00) 1806 1807 12 Sym. Ops., with inversion, found 1808 1809 1810 1811 Cartesian axes 1812 1813 site n. atom positions (alat units) 1814 1 As tau( 1) = ( 0.0000001 0.0000000 0.5604213 ) 1815 2 As tau( 2) = ( -0.0000001 -0.0000000 -0.5604213 ) 1816 1817 number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0050 1818 cart. coord. in units 2pi/alat 1819 k( 1) = ( 0.0000000 0.0000000 0.1672887), wk = 0.0625000 1820 k( 2) = ( -0.1560220 -0.2702380 0.2788145), wk = 0.1875000 1821 k( 3) = ( 0.3120440 0.5404761 -0.0557629), wk = 0.1875000 1822 k( 4) = ( 0.1560220 0.2702380 0.0557629), wk = 0.1875000 1823 k( 5) = ( -0.3120440 0.0000000 0.3903402), wk = 0.1875000 1824 k( 6) = ( 0.1560220 0.8107141 0.0557629), wk = 0.3750000 1825 k( 7) = ( 0.0000000 0.5404761 0.1672887), wk = 0.3750000 1826 k( 8) = ( 0.6240880 0.0000000 -0.2788145), wk = 0.1875000 1827 k( 9) = ( 0.0000000 0.0000000 0.5018660), wk = 0.0625000 1828 k( 10) = ( 0.4680660 0.8107141 0.1672886), wk = 0.1875000 1829 1830 Dense grid: 3221 G-vectors FFT dimensions: ( 24, 24, 24) 1831 1832 Estimated max dynamical RAM per process > 3.64 MB 1833 1834 Initial potential from superposition of free atoms 1835 1836 starting charge 9.99960, renormalised to 10.00000 1837 Starting wfc are 8 randomized atomic wfcs + 1 random wfc 1838 1839 Writing output data file pwscf.save 1840 1841 total cpu time spent up to now is 12.9 secs 1842 1843 per-process dynamical memory: 3.0 Mb 1844 1845 Self-consistent Calculation 1846 1847 iteration # 1 ecut= 25.00 Ry beta= 0.70 1848 Davidson diagonalization with overlap 1849 ethr = 1.00E-06, avg # of iterations = 10.9 1850 1851 total cpu time spent up to now is 13.3 secs 1852 1853 total energy = -25.39786349 Ry 1854 Harris-Foulkes estimate = -25.40003088 Ry 1855 estimated scf accuracy < 0.01490712 Ry 1856 1857 iteration # 2 ecut= 25.00 Ry beta= 0.70 1858 Davidson diagonalization with overlap 1859 ethr = 1.49E-04, avg # of iterations = 1.0 1860 1861 total cpu time spent up to now is 13.4 secs 1862 1863 total energy = -25.39784199 Ry 1864 Harris-Foulkes estimate = -25.39797660 Ry 1865 estimated scf accuracy < 0.00110532 Ry 1866 1867 iteration # 3 ecut= 25.00 Ry beta= 0.70 1868 Davidson diagonalization with overlap 1869 ethr = 1.11E-05, avg # of iterations = 1.0 1870 1871 total cpu time spent up to now is 13.5 secs 1872 1873 total energy = -25.39785212 Ry 1874 Harris-Foulkes estimate = -25.39785260 Ry 1875 estimated scf accuracy < 0.00000171 Ry 1876 1877 iteration # 4 ecut= 25.00 Ry beta= 0.70 1878 Davidson diagonalization with overlap 1879 ethr = 1.71E-08, avg # of iterations = 3.0 1880 1881 total cpu time spent up to now is 13.7 secs 1882 1883 total energy = -25.39785383 Ry 1884 Harris-Foulkes estimate = -25.39785388 Ry 1885 estimated scf accuracy < 0.00000012 Ry 1886 1887 iteration # 5 ecut= 25.00 Ry beta= 0.70 1888 Davidson diagonalization with overlap 1889 ethr = 1.18E-09, avg # of iterations = 1.5 1890 1891 total cpu time spent up to now is 13.8 secs 1892 1893 total energy = -25.39785384 Ry 1894 Harris-Foulkes estimate = -25.39785384 Ry 1895 estimated scf accuracy < 5.7E-09 Ry 1896 1897 iteration # 6 ecut= 25.00 Ry beta= 0.70 1898 Davidson diagonalization with overlap 1899 ethr = 5.68E-11, avg # of iterations = 2.0 1900 1901 total cpu time spent up to now is 13.9 secs 1902 1903 End of self-consistent calculation 1904 1905 k = 0.0000 0.0000 0.1673 ( 396 PWs) bands (ev): 1906 1907 -4.8415 8.1940 10.7721 10.7721 13.5173 17.1701 17.1701 18.1436 1908 18.8986 1909 1910 k =-0.1560-0.2702 0.2788 ( 397 PWs) bands (ev): 1911 1912 -3.3731 3.7836 8.4063 12.4956 12.5008 13.8201 15.6150 19.2148 1913 19.9070 1914 1915 k = 0.3120 0.5405-0.0558 ( 401 PWs) bands (ev): 1916 1917 -1.1925 0.3079 9.2414 9.8659 11.3046 14.5063 16.6392 17.3575 1918 22.4006 1919 1920 k = 0.1560 0.2702 0.0558 ( 396 PWs) bands (ev): 1921 1922 -4.1203 5.8812 9.4403 10.2794 12.4305 16.3064 17.4908 17.9082 1923 18.7352 1924 1925 k =-0.3120 0.0000 0.3903 ( 407 PWs) bands (ev): 1926 1927 -2.6500 4.4492 7.7150 8.1229 8.9379 15.8499 19.0313 19.9060 1928 20.3503 1929 1930 k = 0.1560 0.8107 0.0558 ( 402 PWs) bands (ev): 1931 1932 0.0252 1.4955 4.8533 6.2926 11.6907 16.1116 18.0851 21.7742 1933 22.7876 1934 1935 k = 0.0000 0.5405 0.1673 ( 405 PWs) bands (ev): 1936 1937 -1.9336 2.2602 6.9681 8.4725 12.3583 14.7563 18.4723 19.3595 1938 20.3261 1939 1940 k = 0.6241 0.0000-0.2788 ( 410 PWs) bands (ev): 1941 1942 -0.7483 3.6230 4.1519 7.4165 8.2564 15.1665 20.3980 21.4016 1943 24.1952 1944 1945 k = 0.0000 0.0000 0.5019 ( 407 PWs) bands (ev): 1946 1947 -2.6011 1.8994 11.1036 11.1036 13.1472 13.1472 14.2308 15.5784 1948 23.2830 1949 1950 k = 0.4681 0.8107 0.1673 ( 403 PWs) bands (ev): 1951 1952 -0.4008 0.8235 5.5709 9.1248 10.6549 15.7489 18.3234 20.9368 1953 21.9430 1954 1955 the Fermi energy is 13.4600 ev 1956 1957! total energy = -25.39785384 Ry 1958 Harris-Foulkes estimate = -25.39785384 Ry 1959 estimated scf accuracy < 4.1E-11 Ry 1960 1961 The total energy is the sum of the following terms: 1962 1963 one-electron contribution = 11.86640263 Ry 1964 hartree contribution = 0.57607634 Ry 1965 xc contribution = -6.79263256 Ry 1966 ewald contribution = -31.04770931 Ry 1967 smearing contrib. (-TS) = 0.00000906 Ry 1968 1969 convergence has been achieved in 6 iterations 1970 1971 Forces acting on atoms (cartesian axes, Ry/au): 1972 1973 atom 1 type 1 force = -0.00000000 0.00000000 -0.00002481 1974 atom 2 type 1 force = 0.00000000 0.00000000 0.00002481 1975 1976 Total force = 0.000035 Total SCF correction = 0.000000 1977 1978 1979 Computing stress (Cartesian axis) and pressure 1980 1981 total stress (Ry/bohr**3) (kbar) P= 501.85 1982 0.00341036 -0.00000000 -0.00000000 501.68 -0.00 -0.00 1983 0.00000000 0.00341036 -0.00000000 0.00 501.68 -0.00 1984 -0.00000000 -0.00000000 0.00341382 -0.00 -0.00 502.19 1985 1986 1987 Writing output data file pwscf.save 1988 1989 init_run : 0.38s CPU 0.39s WALL ( 2 calls) 1990 electrons : 9.38s CPU 9.48s WALL ( 11 calls) 1991 update_pot : 1.45s CPU 1.46s WALL ( 9 calls) 1992 forces : 0.67s CPU 0.67s WALL ( 11 calls) 1993 stress : 1.36s CPU 1.37s WALL ( 11 calls) 1994 1995 Called by init_run: 1996 wfcinit : 0.09s CPU 0.09s WALL ( 2 calls) 1997 potinit : 0.07s CPU 0.07s WALL ( 2 calls) 1998 1999 Called by electrons: 2000 c_bands : 7.90s CPU 7.97s WALL ( 59 calls) 2001 sum_band : 1.29s CPU 1.30s WALL ( 59 calls) 2002 v_of_rho : 0.10s CPU 0.15s WALL ( 66 calls) 2003 mix_rho : 0.07s CPU 0.04s WALL ( 59 calls) 2004 2005 Called by c_bands: 2006 init_us_2 : 0.20s CPU 0.18s WALL ( 1420 calls) 2007 cegterg : 7.80s CPU 7.84s WALL ( 590 calls) 2008 2009 Called by sum_band: 2010 2011 Called by *egterg: 2012 h_psi : 6.46s CPU 6.47s WALL ( 2052 calls) 2013 g_psi : 0.04s CPU 0.05s WALL ( 1442 calls) 2014 cdiaghg : 0.38s CPU 0.38s WALL ( 1902 calls) 2015 2016 Called by h_psi: 2017 h_psi:pot : 6.44s CPU 6.45s WALL ( 2052 calls) 2018 h_psi:calbec : 0.14s CPU 0.13s WALL ( 2052 calls) 2019 vloc_psi : 6.18s CPU 6.20s WALL ( 2052 calls) 2020 add_vuspsi : 0.11s CPU 0.11s WALL ( 2052 calls) 2021 2022 General routines 2023 calbec : 0.18s CPU 0.18s WALL ( 2602 calls) 2024 fft : 0.09s CPU 0.10s WALL ( 325 calls) 2025 fftw : 6.76s CPU 6.71s WALL ( 34672 calls) 2026 2027 2028 PWSCF : 13.92s CPU 14.04s WALL 2029 2030 2031 This run was terminated on: 10:20:14 12Jul2017 2032 2033=------------------------------------------------------------------------------= 2034 JOB DONE. 2035=------------------------------------------------------------------------------= 2036