1 2 Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:13:19 3 4 This program is part of the open-source Quantum ESPRESSO suite 5 for quantum simulation of materials; please cite 6 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); 7 URL http://www.quantum-espresso.org", 8 in publications or presentations arising from this work. More details at 9 http://www.quantum-espresso.org/quote 10 11 Serial version 12 Reading input from paw-vcbfgs.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 file Ge.pbe-kjpaw.UPF: wavefunction(s) 4S renormalized 19 20 G-vector sticks info 21 -------------------- 22 sticks: dense smooth PW G-vecs: dense smooth PW 23 Sum 313 313 109 3839 3839 749 24 25 26 27 bravais-lattice index = 0 28 lattice parameter (alat) = 7.7324 a.u. 29 unit-cell volume = 326.9062 (a.u.)^3 30 number of atoms/cell = 2 31 number of atomic types = 1 32 number of electrons = 8.00 33 number of Kohn-Sham states= 8 34 kinetic-energy cutoff = 20.0000 Ry 35 charge density cutoff = 80.0000 Ry 36 convergence threshold = 1.0E-06 37 mixing beta = 0.7000 38 number of iterations used = 8 plain mixing 39 Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) 40 nstep = 50 41 42 43 celldm(1)= 7.732372 celldm(2)= 0.000000 celldm(3)= 0.000000 44 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 45 46 crystal axes: (cart. coord. in units of alat) 47 a(1) = ( 0.000000 0.707107 0.707107 ) 48 a(2) = ( 0.707107 0.000000 0.707107 ) 49 a(3) = ( 0.707107 0.707107 0.000000 ) 50 51 reciprocal axes: (cart. coord. in units 2 pi/alat) 52 b(1) = ( -0.707107 0.707107 0.707107 ) 53 b(2) = ( 0.707107 -0.707107 0.707107 ) 54 b(3) = ( 0.707107 0.707107 -0.707107 ) 55 56 57 PseudoPot. # 1 for Ge read from file: 58 /home/giannozz/trunk/espresso/test-suite/..//pseudo/Ge.pbe-kjpaw.UPF 59 MD5 check sum: 1b4ce88ea9c19894198ac08649d0ed76 60 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 61 Generated using "atomic" code by A. Dal Corso (espresso distribution) 62 Shape of augmentation charge: BESSEL 63 Using radial grid of 1207 points, 4 beta functions with: 64 l(1) = 0 65 l(2) = 0 66 l(3) = 1 67 l(4) = 1 68 Q(r) pseudized with 0 coefficients 69 70 71 atomic species valence mass pseudopotential 72 Ge 4.00 72.61000 Ge( 1.00) 73 74 48 Sym. Ops., with inversion, found (24 have fractional translation) 75 76 77 78 Cartesian axes 79 80 site n. atom positions (alat units) 81 1 Ge tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 82 2 Ge tau( 2) = ( 0.3535534 0.3535534 0.3535534 ) 83 84 number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0100 85 cart. coord. in units 2pi/alat 86 k( 1) = ( 0.0883883 0.0883883 0.0883883), wk = 0.0625000 87 k( 2) = ( 0.2651650 0.2651650 -0.0883883), wk = 0.1875000 88 k( 3) = ( -0.2651650 -0.2651650 0.4419417), wk = 0.1875000 89 k( 4) = ( -0.0883883 -0.0883883 0.2651650), wk = 0.1875000 90 k( 5) = ( 0.4419417 0.0883883 0.0883883), wk = 0.1875000 91 k( 6) = ( -0.0883883 -0.4419417 0.6187184), wk = 0.3750000 92 k( 7) = ( 0.0883883 -0.2651650 0.4419417), wk = 0.3750000 93 k( 8) = ( -0.6187184 0.0883883 0.0883883), wk = 0.1875000 94 k( 9) = ( 0.2651650 0.2651650 0.2651650), wk = 0.0625000 95 k( 10) = ( -0.2651650 -0.2651650 0.7954951), wk = 0.1875000 96 97 Dense grid: 3839 G-vectors FFT dimensions: ( 24, 24, 24) 98 99 Estimated max dynamical RAM per process > 6.62 MB 100 101 Check: negative/imaginary core charge= -0.000010 0.000000 102 103 Initial potential from superposition of free atoms 104 Check: negative starting charge= -0.021245 105 106 starting charge 7.99847, renormalised to 8.00000 107 108 negative rho (up, down): 2.125E-02 0.000E+00 109 Starting wfc are 8 randomized atomic wfcs 110 111 total cpu time spent up to now is 1.3 secs 112 113 per-process dynamical memory: 4.3 Mb 114 115 Self-consistent Calculation 116 117 iteration # 1 ecut= 20.00 Ry beta= 0.70 118 Davidson diagonalization with overlap 119 ethr = 1.00E-02, avg # of iterations = 3.0 120 121 Threshold (ethr) on eigenvalues was too large: 122 Diagonalizing with lowered threshold 123 124 Davidson diagonalization with overlap 125 ethr = 3.90E-04, avg # of iterations = 1.8 126 127 negative rho (up, down): 3.951E-02 0.000E+00 128 129 total cpu time spent up to now is 1.8 secs 130 131 total energy = -328.23170489 Ry 132 Harris-Foulkes estimate = -328.23757398 Ry 133 estimated scf accuracy < 0.03036788 Ry 134 135 iteration # 2 ecut= 20.00 Ry beta= 0.70 136 Davidson diagonalization with overlap 137 ethr = 3.80E-04, avg # of iterations = 1.0 138 139 negative rho (up, down): 4.622E-02 0.000E+00 140 141 total cpu time spent up to now is 2.1 secs 142 143 total energy = -328.23221901 Ry 144 Harris-Foulkes estimate = -328.23239412 Ry 145 estimated scf accuracy < 0.00179906 Ry 146 147 iteration # 3 ecut= 20.00 Ry beta= 0.70 148 Davidson diagonalization with overlap 149 ethr = 2.25E-05, avg # of iterations = 1.9 150 151 negative rho (up, down): 4.583E-02 0.000E+00 152 153 total cpu time spent up to now is 2.4 secs 154 155 total energy = -328.23228606 Ry 156 Harris-Foulkes estimate = -328.23228284 Ry 157 estimated scf accuracy < 0.00001149 Ry 158 159 iteration # 4 ecut= 20.00 Ry beta= 0.70 160 Davidson diagonalization with overlap 161 ethr = 1.44E-07, avg # of iterations = 3.0 162 163 negative rho (up, down): 4.519E-02 0.000E+00 164 165 total cpu time spent up to now is 2.7 secs 166 167 End of self-consistent calculation 168 169 k = 0.0884 0.0884 0.0884 ( 513 PWs) bands (ev): 170 171 -6.8762 2.7542 4.9215 4.9215 6.0125 8.2132 8.2132 8.5858 172 173 k = 0.2652 0.2652-0.0884 ( 501 PWs) bands (ev): 174 175 -5.9805 -0.2092 2.8444 4.3685 6.6694 8.9758 9.1526 10.7856 176 177 k =-0.2652-0.2652 0.4419 ( 492 PWs) bands (ev): 178 179 -5.0472 -2.0032 2.7175 3.6023 6.4777 8.7824 9.6777 12.3240 180 181 k =-0.0884-0.0884 0.2652 ( 498 PWs) bands (ev): 182 183 -6.4115 1.0178 3.8036 3.9041 7.0577 7.6964 9.7151 10.0130 184 185 k = 0.4419 0.0884 0.0884 ( 490 PWs) bands (ev): 186 187 -5.5029 -0.7997 2.5791 3.0188 6.5570 7.8588 10.8642 11.5350 188 189 k =-0.0884-0.4419 0.6187 ( 494 PWs) bands (ev): 190 191 -4.1071 -2.6352 1.3966 2.3769 7.5093 9.3290 10.2822 12.0931 192 193 k = 0.0884-0.2652 0.4419 ( 494 PWs) bands (ev): 194 195 -5.1637 -1.4673 1.9259 3.2883 7.5389 8.6175 10.1160 11.2503 196 197 k =-0.6187 0.0884 0.0884 ( 486 PWs) bands (ev): 198 199 -4.2034 -2.5746 1.9318 2.5450 6.2053 7.2026 12.8217 13.2751 200 201 k = 0.2652 0.2652 0.2652 ( 492 PWs) bands (ev): 202 203 -5.6244 -1.2493 4.0527 4.0527 5.3610 9.0089 9.0089 12.4683 204 205 k =-0.2652-0.2652 0.7955 ( 495 PWs) bands (ev): 206 207 -4.6005 -2.1914 1.3709 3.3003 6.8247 10.0928 10.8039 11.8078 208 209 the Fermi energy is 5.0366 ev 210 211! total energy = -328.23229381 Ry 212 Harris-Foulkes estimate = -328.23229390 Ry 213 estimated scf accuracy < 0.00000063 Ry 214 215 total all-electron energy = -8395.997053 Ry 216 217 The total energy is the sum of the following terms: 218 219 one-electron contribution = 4.98589730 Ry 220 hartree contribution = 1.21038135 Ry 221 xc contribution = -32.27010673 Ry 222 ewald contribution = -15.76351071 Ry 223 one-center paw contrib. = -286.39499538 Ry 224 smearing contrib. (-TS) = 0.00004036 Ry 225 226 convergence has been achieved in 4 iterations 227 228 negative rho (up, down): 4.519E-02 0.000E+00 229 230 Forces acting on atoms (cartesian axes, Ry/au): 231 232 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 233 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 234 235 Total force = 0.000000 Total SCF correction = 0.000000 236 237 238 Computing stress (Cartesian axis) and pressure 239 240 241 negative rho (up, down): 4.519E-02 0.000E+00 242 total stress (Ry/bohr**3) (kbar) P= -0.77 243 -0.00000524 0.00000000 0.00000000 -0.77 0.00 0.00 244 -0.00000000 -0.00000524 0.00000000 -0.00 -0.77 0.00 245 -0.00000000 0.00000000 -0.00000524 -0.00 0.00 -0.77 246 247 248 BFGS Geometry Optimization 249 250 number of scf cycles = 1 251 number of bfgs steps = 0 252 253 enthalpy new = -328.2322938106 Ry 254 255 new trust radius = 0.0004736136 bohr 256 new conv_thr = 0.0000010000 Ry 257 258 new unit-cell volume = 326.77779 a.u.^3 ( 48.42347 Ang^3 ) 259 density = 4.97989 g/cm^3 260 261CELL_PARAMETERS (angstrom) 262 -0.000000000 2.892956989 2.892956989 263 2.892956989 0.000000000 2.892956989 264 2.892956989 2.892956989 0.000000000 265 266ATOMIC_POSITIONS (crystal) 267Ge 0.000000000 0.000000000 0.000000000 268Ge 0.250000000 0.250000000 0.250000000 269 270 271 272 Writing output data file pwscf.save 273 Check: negative starting charge= -0.021245 274 NEW-OLD atomic charge density approx. for the potential 275 276 Check: negative/imaginary core charge= -0.000010 0.000000 277 Check: negative starting charge= -0.021243 278 279 negative rho (up, down): 4.518E-02 0.000E+00 280 extrapolated charge 7.99686, renormalised to 8.00000 281 282 total cpu time spent up to now is 4.5 secs 283 284 per-process dynamical memory: 6.9 Mb 285 286 Self-consistent Calculation 287 288 iteration # 1 ecut= 20.00 Ry beta= 0.70 289 Davidson diagonalization with overlap 290 ethr = 1.00E-06, avg # of iterations = 2.0 291 292 Threshold (ethr) on eigenvalues was too large: 293 Diagonalizing with lowered threshold 294 295 Davidson diagonalization with overlap 296 ethr = 6.05E-11, avg # of iterations = 2.0 297 298 negative rho (up, down): 4.520E-02 0.000E+00 299 300 total cpu time spent up to now is 5.0 secs 301 302 End of self-consistent calculation 303 304 k = 0.0884 0.0884 0.0884 ( 513 PWs) bands (ev): 305 306 -6.8737 2.7601 4.9263 4.9263 6.0195 8.2189 8.2189 8.5925 307 308 k = 0.2652 0.2652-0.0884 ( 501 PWs) bands (ev): 309 310 -5.9777 -0.2045 2.8487 4.3731 6.6762 8.9816 9.1590 10.7932 311 312 k =-0.2652-0.2652 0.4420 ( 492 PWs) bands (ev): 313 314 -5.0440 -1.9993 2.7219 3.6066 6.4843 8.7885 9.6837 12.3319 315 316 k =-0.0884-0.0884 0.2652 ( 498 PWs) bands (ev): 317 318 -6.4088 1.0231 3.8082 3.9085 7.0642 7.7028 9.7214 10.0198 319 320 k = 0.4420 0.0884 0.0884 ( 490 PWs) bands (ev): 321 322 -5.5000 -0.7950 2.5832 3.0229 6.5629 7.8653 10.8713 11.5419 323 324 k =-0.0884-0.4420 0.6188 ( 494 PWs) bands (ev): 325 326 -4.1036 -2.6312 1.4003 2.3808 7.5156 9.3359 10.2891 12.1007 327 328 k = 0.0884-0.2652 0.4420 ( 494 PWs) bands (ev): 329 330 -5.1606 -1.4630 1.9299 3.2925 7.5456 8.6238 10.1228 11.2573 331 332 k =-0.6188 0.0884 0.0884 ( 486 PWs) bands (ev): 333 334 -4.2000 -2.5705 1.9356 2.5489 6.2112 7.2087 12.8299 13.2828 335 336 k = 0.2652 0.2652 0.2652 ( 492 PWs) bands (ev): 337 338 -5.6215 -1.2452 4.0572 4.0572 5.3679 9.0146 9.0146 12.4766 339 340 k =-0.2652-0.2652 0.7956 ( 495 PWs) bands (ev): 341 342 -4.5971 -2.1873 1.3747 3.3045 6.8309 10.1001 10.8104 11.8156 343 344 the Fermi energy is 5.0414 ev 345 346! total energy = -328.23229451 Ry 347 Harris-Foulkes estimate = -328.23039182 Ry 348 estimated scf accuracy < 4.9E-09 Ry 349 350 total all-electron energy = -8395.997053 Ry 351 352 The total energy is the sum of the following terms: 353 354 one-electron contribution = 4.98876100 Ry 355 hartree contribution = 1.21013938 Ry 356 xc contribution = -32.27054208 Ry 357 ewald contribution = -15.76557558 Ry 358 one-center paw contrib. = -286.39511735 Ry 359 smearing contrib. (-TS) = 0.00004012 Ry 360 361 convergence has been achieved in 1 iterations 362 363 negative rho (up, down): 4.520E-02 0.000E+00 364 365 Forces acting on atoms (cartesian axes, Ry/au): 366 367 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 368 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 369 370 Total force = 0.000000 Total SCF correction = 0.000000 371 372 373 Computing stress (Cartesian axis) and pressure 374 375 376 negative rho (up, down): 4.520E-02 0.000E+00 377 total stress (Ry/bohr**3) (kbar) P= -0.49 378 -0.00000330 0.00000000 0.00000000 -0.49 0.00 0.00 379 0.00000000 -0.00000330 0.00000000 0.00 -0.49 0.00 380 0.00000000 0.00000000 -0.00000330 0.00 0.00 -0.49 381 382 383 bfgs converged in 2 scf cycles and 1 bfgs steps 384 (criteria: energy < 1.0E-04 Ry, force < 1.0E-03Ry/Bohr, cell < 5.0E-01kbar) 385 386 End of BFGS Geometry Optimization 387 388 Final enthalpy = -328.2322945116 Ry 389Begin final coordinates 390 new unit-cell volume = 326.77779 a.u.^3 ( 48.42347 Ang^3 ) 391 density = 4.97989 g/cm^3 392 393CELL_PARAMETERS (angstrom) 394 -0.000000000 2.892956989 2.892956989 395 2.892956989 0.000000000 2.892956989 396 2.892956989 2.892956989 0.000000000 397 398ATOMIC_POSITIONS (crystal) 399Ge 0.000000000 0.000000000 0.000000000 400Ge 0.250000000 0.250000000 0.250000000 401End final coordinates 402 403 404 405 A final scf calculation at the relaxed structure. 406 The G-vectors are recalculated for the final unit cell 407 Results may differ from those at the preceding step. 408 409 G-vector sticks info 410 -------------------- 411 sticks: dense smooth PW G-vecs: dense smooth PW 412 Sum 313 313 109 3839 3839 749 413 414 415 416 bravais-lattice index = 0 417 lattice parameter (alat) = 7.7324 a.u. 418 unit-cell volume = 326.7778 (a.u.)^3 419 number of atoms/cell = 2 420 number of atomic types = 1 421 number of electrons = 8.00 422 number of Kohn-Sham states= 8 423 kinetic-energy cutoff = 20.0000 Ry 424 charge density cutoff = 80.0000 Ry 425 convergence threshold = 1.0E-06 426 mixing beta = 0.7000 427 number of iterations used = 8 plain mixing 428 Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) 429 430 celldm(1)= 7.732372 celldm(2)= 0.000000 celldm(3)= 0.000000 431 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 432 433 crystal axes: (cart. coord. in units of alat) 434 a(1) = ( -0.000000 0.707014 0.707014 ) 435 a(2) = ( 0.707014 0.000000 0.707014 ) 436 a(3) = ( 0.707014 0.707014 0.000000 ) 437 438 reciprocal axes: (cart. coord. in units 2 pi/alat) 439 b(1) = ( -0.707199 0.707199 0.707199 ) 440 b(2) = ( 0.707199 -0.707199 0.707199 ) 441 b(3) = ( 0.707199 0.707199 -0.707199 ) 442 443 444 PseudoPot. # 1 for Ge read from file: 445 /home/giannozz/trunk/espresso/test-suite/..//pseudo/Ge.pbe-kjpaw.UPF 446 MD5 check sum: 1b4ce88ea9c19894198ac08649d0ed76 447 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 448 Generated using "atomic" code by A. Dal Corso (espresso distribution) 449 Shape of augmentation charge: BESSEL 450 Using radial grid of 1207 points, 4 beta functions with: 451 l(1) = 0 452 l(2) = 0 453 l(3) = 1 454 l(4) = 1 455 Q(r) pseudized with 0 coefficients 456 457 458 atomic species valence mass pseudopotential 459 Ge 4.00 72.61000 Ge( 1.00) 460 461 48 Sym. Ops., with inversion, found (24 have fractional translation) 462 463 464 465 Cartesian axes 466 467 site n. atom positions (alat units) 468 1 Ge tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 469 2 Ge tau( 2) = ( 0.3535071 0.3535071 0.3535071 ) 470 471 number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0100 472 cart. coord. in units 2pi/alat 473 k( 1) = ( 0.0883999 0.0883999 0.0883999), wk = 0.0625000 474 k( 2) = ( 0.2651998 0.2651998 -0.0883999), wk = 0.1875000 475 k( 3) = ( -0.2651998 -0.2651998 0.4419996), wk = 0.1875000 476 k( 4) = ( -0.0883999 -0.0883999 0.2651998), wk = 0.1875000 477 k( 5) = ( 0.4419996 0.0883999 0.0883999), wk = 0.1875000 478 k( 6) = ( -0.0883999 -0.4419996 0.6187995), wk = 0.3750000 479 k( 7) = ( 0.0883999 -0.2651998 0.4419996), wk = 0.3750000 480 k( 8) = ( -0.6187995 0.0883999 0.0883999), wk = 0.1875000 481 k( 9) = ( 0.2651998 0.2651998 0.2651998), wk = 0.0625000 482 k( 10) = ( -0.2651998 -0.2651998 0.7955993), wk = 0.1875000 483 484 Dense grid: 3839 G-vectors FFT dimensions: ( 24, 24, 24) 485 486 Estimated max dynamical RAM per process > 6.65 MB 487 488 Check: negative/imaginary core charge= -0.000010 0.000000 489 490 Initial potential from superposition of free atoms 491 Check: negative starting charge= -0.021243 492 493 starting charge 7.99847, renormalised to 8.00000 494 495 negative rho (up, down): 2.125E-02 0.000E+00 496 Starting wfc are 8 randomized atomic wfcs 497 498 Writing output data file pwscf.save 499 500 total cpu time spent up to now is 6.9 secs 501 502 per-process dynamical memory: 8.1 Mb 503 504 Self-consistent Calculation 505 506 iteration # 1 ecut= 20.00 Ry beta= 0.70 507 Davidson diagonalization with overlap 508 ethr = 1.00E-06, avg # of iterations = 8.9 509 510 negative rho (up, down): 3.927E-02 0.000E+00 511 512 total cpu time spent up to now is 7.4 secs 513 514 total energy = -328.23169771 Ry 515 Harris-Foulkes estimate = -328.23808677 Ry 516 estimated scf accuracy < 0.03099255 Ry 517 518 iteration # 2 ecut= 20.00 Ry beta= 0.70 519 Davidson diagonalization with overlap 520 ethr = 3.87E-04, avg # of iterations = 1.0 521 522 negative rho (up, down): 4.600E-02 0.000E+00 523 524 total cpu time spent up to now is 7.7 secs 525 526 total energy = -328.23222929 Ry 527 Harris-Foulkes estimate = -328.23242147 Ry 528 estimated scf accuracy < 0.00171376 Ry 529 530 iteration # 3 ecut= 20.00 Ry beta= 0.70 531 Davidson diagonalization with overlap 532 ethr = 2.14E-05, avg # of iterations = 1.0 533 534 negative rho (up, down): 4.583E-02 0.000E+00 535 536 total cpu time spent up to now is 8.0 secs 537 538 total energy = -328.23228817 Ry 539 Harris-Foulkes estimate = -328.23228322 Ry 540 estimated scf accuracy < 0.00001342 Ry 541 542 iteration # 4 ecut= 20.00 Ry beta= 0.70 543 Davidson diagonalization with overlap 544 ethr = 1.68E-07, avg # of iterations = 2.3 545 546 negative rho (up, down): 4.522E-02 0.000E+00 547 548 total cpu time spent up to now is 8.3 secs 549 550 End of self-consistent calculation 551 552 k = 0.0884 0.0884 0.0884 ( 513 PWs) bands (ev): 553 554 -6.8748 2.7592 4.9255 4.9255 6.0183 8.2177 8.2177 8.5910 555 556 k = 0.2652 0.2652-0.0884 ( 501 PWs) bands (ev): 557 558 -5.9787 -0.2055 2.8475 4.3723 6.6749 8.9804 9.1573 10.7912 559 560 k =-0.2652-0.2652 0.4420 ( 492 PWs) bands (ev): 561 562 -5.0449 -2.0004 2.7207 3.6057 6.4828 8.7867 9.6824 12.3296 563 564 k =-0.0884-0.0884 0.2652 ( 498 PWs) bands (ev): 565 566 -6.4098 1.0222 3.8072 3.9076 7.0627 7.7015 9.7203 10.0182 567 568 k = 0.4420 0.0884 0.0884 ( 490 PWs) bands (ev): 569 570 -5.5009 -0.7959 2.5820 3.0219 6.5608 7.8636 10.8696 11.5408 571 572 k =-0.0884-0.4420 0.6188 ( 494 PWs) bands (ev): 573 574 -4.1045 -2.6320 1.3989 2.3796 7.5137 9.3343 10.2870 12.0991 575 576 k = 0.0884-0.2652 0.4420 ( 494 PWs) bands (ev): 577 578 -5.1615 -1.4639 1.9285 3.2915 7.5442 8.6221 10.1207 11.2559 579 580 k =-0.6188 0.0884 0.0884 ( 486 PWs) bands (ev): 581 582 -4.2009 -2.5714 1.9343 2.5479 6.2089 7.2067 12.8283 13.2817 583 584 k = 0.2652 0.2652 0.2652 ( 492 PWs) bands (ev): 585 586 -5.6224 -1.2463 4.0563 4.0563 5.3662 9.0133 9.0133 12.4736 587 588 k =-0.2652-0.2652 0.7956 ( 495 PWs) bands (ev): 589 590 -4.5980 -2.1883 1.3732 3.3035 6.8291 10.0984 10.8092 11.8139 591 592 the Fermi energy is 5.0406 ev 593 594! total energy = -328.23229450 Ry 595 Harris-Foulkes estimate = -328.23229453 Ry 596 estimated scf accuracy < 0.00000054 Ry 597 598 total all-electron energy = -8395.997053 Ry 599 600 The total energy is the sum of the following terms: 601 602 one-electron contribution = 4.98883334 Ry 603 hartree contribution = 1.20999621 Ry 604 xc contribution = -32.27046829 Ry 605 ewald contribution = -15.76557558 Ry 606 one-center paw contrib. = -286.39512037 Ry 607 smearing contrib. (-TS) = 0.00004021 Ry 608 609 convergence has been achieved in 4 iterations 610 611 negative rho (up, down): 4.522E-02 0.000E+00 612 613 Forces acting on atoms (cartesian axes, Ry/au): 614 615 atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 616 atom 2 type 1 force = -0.00000000 -0.00000000 0.00000000 617 618 Total force = 0.000000 Total SCF correction = 0.000000 619 620 621 Computing stress (Cartesian axis) and pressure 622 623 624 negative rho (up, down): 4.522E-02 0.000E+00 625 total stress (Ry/bohr**3) (kbar) P= -0.52 626 -0.00000356 0.00000000 0.00000000 -0.52 0.00 0.00 627 0.00000000 -0.00000356 0.00000000 0.00 -0.52 0.00 628 0.00000000 0.00000000 -0.00000356 0.00 0.00 -0.52 629 630 631 Writing output data file pwscf.save 632 633 init_run : 1.86s CPU 1.87s WALL ( 2 calls) 634 electrons : 3.25s CPU 3.32s WALL ( 3 calls) 635 update_pot : 0.60s CPU 0.60s WALL ( 1 calls) 636 forces : 0.68s CPU 0.68s WALL ( 3 calls) 637 stress : 1.36s CPU 1.36s WALL ( 3 calls) 638 639 Called by init_run: 640 wfcinit : 0.09s CPU 0.10s WALL ( 2 calls) 641 potinit : 0.43s CPU 0.44s WALL ( 2 calls) 642 643 Called by electrons: 644 c_bands : 1.41s CPU 1.42s WALL ( 11 calls) 645 sum_band : 0.32s CPU 0.31s WALL ( 11 calls) 646 v_of_rho : 0.15s CPU 0.14s WALL ( 12 calls) 647 newd : 0.04s CPU 0.04s WALL ( 12 calls) 648 PAW_pot : 1.97s CPU 1.98s WALL ( 13 calls) 649 mix_rho : 0.00s CPU 0.00s WALL ( 11 calls) 650 651 Called by c_bands: 652 init_us_2 : 0.04s CPU 0.05s WALL ( 310 calls) 653 cegterg : 1.38s CPU 1.38s WALL ( 110 calls) 654 655 Called by sum_band: 656 sum_band:bec : 0.00s CPU 0.00s WALL ( 120 calls) 657 addusdens : 0.04s CPU 0.04s WALL ( 11 calls) 658 659 Called by *egterg: 660 h_psi : 1.23s CPU 1.20s WALL ( 409 calls) 661 s_psi : 0.03s CPU 0.04s WALL ( 409 calls) 662 g_psi : 0.01s CPU 0.01s WALL ( 279 calls) 663 cdiaghg : 0.05s CPU 0.06s WALL ( 359 calls) 664 665 Called by h_psi: 666 h_psi:pot : 1.23s CPU 1.20s WALL ( 409 calls) 667 h_psi:calbec : 0.05s CPU 0.05s WALL ( 409 calls) 668 vloc_psi : 1.12s CPU 1.11s WALL ( 409 calls) 669 add_vuspsi : 0.05s CPU 0.04s WALL ( 409 calls) 670 671 General routines 672 calbec : 0.09s CPU 0.09s WALL ( 679 calls) 673 fft : 0.09s CPU 0.07s WALL ( 235 calls) 674 fftw : 1.18s CPU 1.19s WALL ( 6098 calls) 675 676 677 PWSCF : 8.43s CPU 8.52s WALL 678 679 680 This run was terminated on: 10:13:28 12Jul2017 681 682=------------------------------------------------------------------------------= 683 JOB DONE. 684=------------------------------------------------------------------------------= 685