1 2 Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:17:52 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-relax1.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 = 14 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)= 1.000000 celldm(3)= 1.000000 43 celldm(4)= 0.495175 celldm(5)= 0.495175 celldm(6)= 0.495175 44 45 crystal axes: (cart. coord. in units of alat) 46 a(1) = ( 1.000000 0.000000 0.000000 ) 47 a(2) = ( 0.495175 0.868793 0.000000 ) 48 a(3) = ( 0.495175 0.287729 0.819765 ) 49 50 reciprocal axes: (cart. coord. in units 2 pi/alat) 51 b(1) = ( 1.000000 -0.569957 -0.403996 ) 52 b(2) = ( 0.000000 1.151022 -0.403996 ) 53 b(3) = ( 0.000000 0.000000 1.219862 ) 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 cell mass = 0.00700 AMU/(a.u.)^2 69 70 2 Sym. Ops., with inversion, found 71 72 73 74 Cartesian axes 75 76 site n. atom positions (alat units) 77 1 As tau( 1) = ( 0.5772212 0.3354030 0.2377400 ) 78 2 As tau( 2) = ( -0.5772212 -0.3354030 -0.2377400 ) 79 80 number of k points= 32 Methfessel-Paxton smearing, width (Ry)= 0.0050 81 cart. coord. in units 2pi/alat 82 k( 1) = ( 0.1250000 0.0726331 0.0514837), wk = 0.0625000 83 k( 2) = ( 0.1250000 0.0726331 0.3564493), wk = 0.0625000 84 k( 3) = ( 0.1250000 0.0726331 -0.5584473), wk = 0.0625000 85 k( 4) = ( 0.1250000 0.0726331 -0.2534818), wk = 0.0625000 86 k( 5) = ( 0.1250000 0.3603885 -0.0495153), wk = 0.0625000 87 k( 6) = ( 0.1250000 0.3603885 0.2554502), wk = 0.0625000 88 k( 7) = ( 0.1250000 0.3603885 -0.6594464), wk = 0.0625000 89 k( 8) = ( 0.1250000 0.3603885 -0.3544809), wk = 0.0625000 90 k( 9) = ( 0.1250000 -0.5028777 0.2534818), wk = 0.0625000 91 k( 10) = ( 0.1250000 -0.5028777 0.5584473), wk = 0.0625000 92 k( 11) = ( 0.1250000 -0.5028777 -0.3564493), wk = 0.0625000 93 k( 12) = ( 0.1250000 -0.5028777 -0.0514837), wk = 0.0625000 94 k( 13) = ( 0.1250000 -0.2151223 0.1524828), wk = 0.0625000 95 k( 14) = ( 0.1250000 -0.2151223 0.4574483), wk = 0.0625000 96 k( 15) = ( 0.1250000 -0.2151223 -0.4574483), wk = 0.0625000 97 k( 16) = ( 0.1250000 -0.2151223 -0.1524828), wk = 0.0625000 98 k( 17) = ( 0.3750000 -0.0698561 -0.0495153), wk = 0.0625000 99 k( 18) = ( 0.3750000 -0.0698561 0.2554502), wk = 0.0625000 100 k( 19) = ( 0.3750000 -0.0698561 -0.6594464), wk = 0.0625000 101 k( 20) = ( 0.3750000 -0.0698561 -0.3544809), wk = 0.0625000 102 k( 21) = ( 0.3750000 0.2178993 -0.1505144), wk = 0.0625000 103 k( 22) = ( 0.3750000 0.2178993 0.1544512), wk = 0.0625000 104 k( 23) = ( 0.3750000 0.2178993 -0.7604454), wk = 0.0625000 105 k( 24) = ( 0.3750000 0.2178993 -0.4554799), wk = 0.0625000 106 k( 25) = ( 0.3750000 -0.6453669 0.1524828), wk = 0.0625000 107 k( 26) = ( 0.3750000 -0.6453669 0.4574483), wk = 0.0625000 108 k( 27) = ( 0.3750000 -0.6453669 -0.4574483), wk = 0.0625000 109 k( 28) = ( 0.3750000 -0.6453669 -0.1524828), wk = 0.0625000 110 k( 29) = ( 0.3750000 -0.3576115 0.0514837), wk = 0.0625000 111 k( 30) = ( 0.3750000 -0.3576115 0.3564493), wk = 0.0625000 112 k( 31) = ( 0.3750000 -0.3576115 -0.5584473), wk = 0.0625000 113 k( 32) = ( 0.3750000 -0.3576115 -0.2534818), wk = 0.0625000 114 115 Dense grid: 4159 G-vectors FFT dimensions: ( 24, 24, 24) 116 117 Estimated max dynamical RAM per process > 5.87 MB 118 119 Initial potential from superposition of free atoms 120 121 starting charge 9.99960, renormalised to 10.00000 122 Starting wfc are 8 randomized atomic wfcs + 1 random wfc 123 124 total cpu time spent up to now is 0.3 secs 125 126 per-process dynamical memory: 5.0 Mb 127 128 Self-consistent Calculation 129 130 iteration # 1 ecut= 25.00 Ry beta= 0.70 131 Davidson diagonalization with overlap 132 ethr = 1.00E-02, avg # of iterations = 4.2 133 134 Threshold (ethr) on eigenvalues was too large: 135 Diagonalizing with lowered threshold 136 137 Davidson diagonalization with overlap 138 ethr = 1.54E-04, avg # of iterations = 1.5 139 140 total cpu time spent up to now is 1.4 secs 141 142 total energy = -25.43995377 Ry 143 Harris-Foulkes estimate = -25.44370976 Ry 144 estimated scf accuracy < 0.01555766 Ry 145 146 iteration # 2 ecut= 25.00 Ry beta= 0.70 147 Davidson diagonalization with overlap 148 ethr = 1.56E-04, avg # of iterations = 1.0 149 150 total cpu time spent up to now is 1.8 secs 151 152 total energy = -25.44008188 Ry 153 Harris-Foulkes estimate = -25.44026393 Ry 154 estimated scf accuracy < 0.00088611 Ry 155 156 iteration # 3 ecut= 25.00 Ry beta= 0.70 157 Davidson diagonalization with overlap 158 ethr = 8.86E-06, avg # of iterations = 1.8 159 160 total cpu time spent up to now is 2.2 secs 161 162 total energy = -25.44011454 Ry 163 Harris-Foulkes estimate = -25.44011592 Ry 164 estimated scf accuracy < 0.00000522 Ry 165 166 iteration # 4 ecut= 25.00 Ry beta= 0.70 167 Davidson diagonalization with overlap 168 ethr = 5.22E-08, avg # of iterations = 3.1 169 170 total cpu time spent up to now is 2.7 secs 171 172 total energy = -25.44012210 Ry 173 Harris-Foulkes estimate = -25.44012241 Ry 174 estimated scf accuracy < 0.00000067 Ry 175 176 iteration # 5 ecut= 25.00 Ry beta= 0.70 177 Davidson diagonalization with overlap 178 ethr = 6.69E-09, avg # of iterations = 1.4 179 180 total cpu time spent up to now is 3.1 secs 181 182 End of self-consistent calculation 183 184 k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev): 185 186 -6.9960 4.5196 5.9667 5.9667 8.4360 11.0403 11.7601 11.7602 187 16.5645 188 189 k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev): 190 191 -5.9250 0.3917 5.3512 5.6501 9.2996 10.5303 11.7005 13.5632 192 15.7170 193 194 k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev): 195 196 -4.3490 -2.4704 4.7883 6.1554 7.8796 10.8149 12.5849 13.8261 197 17.7263 198 199 k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev): 200 201 -6.3695 1.3043 4.9860 7.1720 8.5435 10.8049 12.4702 13.9612 202 15.3511 203 204 k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev): 205 206 -5.9250 0.3917 5.3512 5.6501 9.2996 10.5303 11.7005 13.5632 207 15.7167 208 209 k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev): 210 211 -5.5427 1.1265 3.5658 4.2978 7.5159 10.4217 13.7076 13.7746 212 16.9045 213 214 k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev): 215 216 -3.8393 -1.8099 2.3270 4.2466 8.0539 11.6204 13.3234 15.7202 217 17.3489 218 219 k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev): 220 221 -4.7124 -1.4722 3.0016 6.6926 7.7777 12.3034 13.0675 13.4304 222 16.0962 223 224 k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev): 225 226 -4.3490 -2.4704 4.7883 6.1554 7.8796 10.8149 12.5849 13.8261 227 17.7263 228 229 k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev): 230 231 -3.8393 -1.8099 2.3271 4.2466 8.0539 11.6204 13.3234 15.7202 232 17.3489 233 234 k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev): 235 236 -4.0542 -1.5061 3.7084 3.7296 6.0243 10.0593 15.9112 17.7151 237 18.4776 238 239 k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev): 240 241 -4.7124 -1.4722 3.0016 6.6926 7.7777 12.3034 13.0675 13.4304 242 16.0962 243 244 k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev): 245 246 -6.3695 1.3043 4.9860 7.1720 8.5435 10.8049 12.4702 13.9612 247 15.3511 248 249 k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev): 250 251 -4.7124 -1.4722 3.0016 6.6926 7.7777 12.3034 13.0675 13.4304 252 16.0962 253 254 k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev): 255 256 -4.7124 -1.4722 3.0016 6.6926 7.7777 12.3034 13.0675 13.4304 257 16.0962 258 259 k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev): 260 261 -6.3695 1.3043 4.9860 7.1720 8.5435 10.8049 12.4702 13.9612 262 15.3511 263 264 k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev): 265 266 -5.9250 0.3917 5.3512 5.6501 9.2996 10.5303 11.7005 13.5632 267 15.7167 268 269 k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev): 270 271 -5.5427 1.1264 3.5658 4.2978 7.5159 10.4217 13.7076 13.7746 272 16.9045 273 274 k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev): 275 276 -3.8393 -1.8099 2.3271 4.2466 8.0539 11.6204 13.3234 15.7202 277 17.3489 278 279 k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev): 280 281 -4.7124 -1.4722 3.0016 6.6926 7.7777 12.3034 13.0675 13.4304 282 16.0962 283 284 k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev): 285 286 -5.5427 1.1265 3.5658 4.2978 7.5159 10.4217 13.7076 13.7746 287 16.9045 288 289 k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev): 290 291 -5.8586 0.8361 5.8840 5.8840 7.4114 10.0627 10.0627 12.1191 292 17.3944 293 294 k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev): 295 296 -4.8492 -0.0498 2.4338 4.7831 7.5088 11.6828 12.0642 14.4760 297 17.7700 298 299 k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev): 300 301 -4.0542 -1.5061 3.7084 3.7296 6.0243 10.0593 15.9112 17.7151 302 18.4776 303 304 k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev): 305 306 -3.8393 -1.8099 2.3271 4.2466 8.0539 11.6204 13.3234 15.7202 307 17.3489 308 309 k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev): 310 311 -4.8492 -0.0498 2.4338 4.7831 7.5088 11.6828 12.0642 14.4760 312 17.7701 313 314 k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev): 315 316 -4.8492 -0.0498 2.4338 4.7831 7.5088 11.6828 12.0642 14.4760 317 17.7700 318 319 k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev): 320 321 -3.8393 -1.8099 2.3270 4.2466 8.0539 11.6204 13.3234 15.7202 322 17.3489 323 324 k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev): 325 326 -4.7124 -1.4722 3.0016 6.6926 7.7777 12.3034 13.0675 13.4304 327 16.0962 328 329 k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev): 330 331 -4.0542 -1.5061 3.7084 3.7296 6.0243 10.0593 15.9112 17.7151 332 18.4776 333 334 k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev): 335 336 -3.8393 -1.8099 2.3271 4.2466 8.0539 11.6204 13.3234 15.7202 337 17.3489 338 339 k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev): 340 341 -4.3490 -2.4704 4.7883 6.1554 7.8796 10.8149 12.5849 13.8261 342 17.7262 343 344 the Fermi energy is 10.0033 ev 345 346! total energy = -25.44012218 Ry 347 Harris-Foulkes estimate = -25.44012218 Ry 348 estimated scf accuracy < 0.00000001 Ry 349 350 convergence has been achieved in 5 iterations 351 352 Forces acting on atoms (cartesian axes, Ry/au): 353 354 atom 1 type 1 force = -0.10311786 -0.05991789 -0.04247081 355 atom 2 type 1 force = 0.10311786 0.05991789 0.04247081 356 357 Total force = 0.179038 Total SCF correction = 0.000023 358 359 360 Computing stress (Cartesian axis) and pressure 361 362 total stress (Ry/bohr**3) (kbar) P= 217.52 363 0.00123597 -0.00028343 -0.00020091 181.82 -41.69 -29.55 364 -0.00028343 0.00155904 -0.00011672 -41.69 229.34 -17.17 365 -0.00020091 -0.00011672 0.00164099 -29.55 -17.17 241.40 366 367 368 Wentzcovitch Damped Cell Dynamics Minimization: 369 convergence thresholds EPSE = 1.00E-04 EPSF = 1.00E-03 370 371 Entering Dynamics; it = 1 time = 0.00000 pico-seconds 372 373 new lattice vectors (alat unit) : 374 1.011842653 -0.002715711 -0.001925011 375 0.498679490 0.880426878 -0.001924849 376 0.498679438 0.289765194 0.831379247 377 new unit-cell volume = 255.9441 (a.u.)^3 378 new positions in cryst coord 379As 0.288386144 0.288386159 0.288386166 380As -0.288386144 -0.288386159 -0.288386166 381 new positions in cart coord (alat unit) 382As 0.579425915 0.336684025 0.238648027 383As -0.579425915 -0.336684025 -0.238648027 384 385 Ekin = 0.00000000 Ry T = 0.0 K Etot = -25.44012218 386 new unit-cell volume = 255.94411 a.u.^3 ( 37.92700 Ang^3 ) 387 density = 6.55862 g/cm^3 388 389CELL_PARAMETERS (alat= 7.01033623) 390 1.011842653 -0.002715711 -0.001925011 391 0.498679490 0.880426878 -0.001924849 392 0.498679438 0.289765194 0.831379247 393 394ATOMIC_POSITIONS (crystal) 395As 0.288386144 0.288386159 0.288386166 396As -0.288386144 -0.288386159 -0.288386166 397 398 399 400 Writing output data file pwscf.save 401 NEW-OLD atomic charge density approx. for the potential 402 extrapolated charge 10.41311, renormalised to 10.00000 403 404 total cpu time spent up to now is 3.6 secs 405 406 per-process dynamical memory: 5.3 Mb 407 408 Self-consistent Calculation 409 410 iteration # 1 ecut= 25.00 Ry beta= 0.70 411 Davidson diagonalization with overlap 412 ethr = 1.00E-06, avg # of iterations = 4.2 413 414 total cpu time spent up to now is 4.5 secs 415 416 total energy = -25.45860856 Ry 417 Harris-Foulkes estimate = -25.70449924 Ry 418 estimated scf accuracy < 0.00082346 Ry 419 420 iteration # 2 ecut= 25.00 Ry beta= 0.70 421 Davidson diagonalization with overlap 422 ethr = 8.23E-06, avg # of iterations = 3.1 423 424 total cpu time spent up to now is 5.2 secs 425 426 total energy = -25.46012355 Ry 427 Harris-Foulkes estimate = -25.46039810 Ry 428 estimated scf accuracy < 0.00067885 Ry 429 430 iteration # 3 ecut= 25.00 Ry beta= 0.70 431 Davidson diagonalization with overlap 432 ethr = 6.79E-06, avg # of iterations = 1.0 433 434 total cpu time spent up to now is 5.5 secs 435 436 total energy = -25.46010233 Ry 437 Harris-Foulkes estimate = -25.46015331 Ry 438 estimated scf accuracy < 0.00014945 Ry 439 440 iteration # 4 ecut= 25.00 Ry beta= 0.70 441 Davidson diagonalization with overlap 442 ethr = 1.49E-06, avg # of iterations = 1.0 443 444 total cpu time spent up to now is 5.9 secs 445 446 total energy = -25.46008422 Ry 447 Harris-Foulkes estimate = -25.46010844 Ry 448 estimated scf accuracy < 0.00004698 Ry 449 450 iteration # 5 ecut= 25.00 Ry beta= 0.70 451 Davidson diagonalization with overlap 452 ethr = 4.70E-07, avg # of iterations = 2.4 453 454 total cpu time spent up to now is 6.4 secs 455 456 total energy = -25.46009200 Ry 457 Harris-Foulkes estimate = -25.46009259 Ry 458 estimated scf accuracy < 0.00000113 Ry 459 460 iteration # 6 ecut= 25.00 Ry beta= 0.70 461 Davidson diagonalization with overlap 462 ethr = 1.13E-08, avg # of iterations = 2.2 463 464 total cpu time spent up to now is 6.9 secs 465 466 total energy = -25.46009237 Ry 467 Harris-Foulkes estimate = -25.46009245 Ry 468 estimated scf accuracy < 0.00000020 Ry 469 470 iteration # 7 ecut= 25.00 Ry beta= 0.70 471 Davidson diagonalization with overlap 472 ethr = 2.02E-09, avg # of iterations = 1.0 473 474 total cpu time spent up to now is 7.2 secs 475 476 End of self-consistent calculation 477 478 k = 0.1238 0.0720 0.0510 ( 531 PWs) bands (ev): 479 480 -7.1390 3.6957 5.5400 5.5400 7.8026 10.3999 11.1877 11.1877 481 15.8506 482 483 k = 0.1244 0.0723 0.3512 ( 522 PWs) bands (ev): 484 485 -6.1040 -0.0926 4.9489 5.2924 8.6213 9.7786 10.9549 12.8748 486 15.0275 487 488 k = 0.1227 0.0713-0.5495 ( 520 PWs) bands (ev): 489 490 -4.5988 -2.7948 4.4621 5.7104 7.2602 10.1665 11.8237 13.0622 491 17.0367 492 493 k = 0.1233 0.0716-0.2492 ( 525 PWs) bands (ev): 494 495 -6.5395 0.7862 4.6176 6.5829 7.9753 10.2970 11.5902 13.1956 496 14.7696 497 498 k = 0.1244 0.3554-0.0481 ( 522 PWs) bands (ev): 499 500 -6.1040 -0.0926 4.9489 5.2924 8.6213 9.7786 10.9549 12.8748 501 15.0274 502 503 k = 0.1250 0.3557 0.2521 ( 519 PWs) bands (ev): 504 505 -5.7326 0.5606 3.2350 3.9402 6.9285 9.9142 12.8592 13.0477 506 16.0010 507 508 k = 0.1233 0.3547-0.6486 ( 510 PWs) bands (ev): 509 510 -4.1084 -2.1861 2.0666 3.8450 7.4613 10.8726 12.7556 14.9539 511 16.4087 512 513 k = 0.1238 0.3550-0.3484 ( 521 PWs) bands (ev): 514 515 -4.9484 -1.8629 2.7436 6.1568 7.2476 11.5345 12.2785 12.8609 516 15.3163 517 518 k = 0.1227-0.4949 0.2492 ( 520 PWs) bands (ev): 519 520 -4.5988 -2.7948 4.4621 5.7104 7.2602 10.1665 11.8237 13.0622 521 17.0367 522 523 k = 0.1233-0.4945 0.5495 ( 510 PWs) bands (ev): 524 525 -4.1084 -2.1861 2.0666 3.8450 7.4613 10.8726 12.7556 14.9539 526 16.4087 527 528 k = 0.1215-0.4955-0.3512 ( 510 PWs) bands (ev): 529 530 -4.3346 -1.8253 3.2424 3.3820 5.5125 9.6599 15.0079 16.7383 531 17.3747 532 533 k = 0.1221-0.4952-0.0510 ( 521 PWs) bands (ev): 534 535 -4.9484 -1.8629 2.7436 6.1568 7.2476 11.5345 12.2785 12.8609 536 15.3163 537 538 k = 0.1233-0.2115 0.1501 ( 525 PWs) bands (ev): 539 540 -6.5395 0.7862 4.6176 6.5829 7.9753 10.2970 11.5902 13.1956 541 14.7696 542 543 k = 0.1238-0.2111 0.4504 ( 521 PWs) bands (ev): 544 545 -4.9484 -1.8629 2.7436 6.1569 7.2476 11.5345 12.2785 12.8609 546 15.3163 547 548 k = 0.1221-0.2121-0.4504 ( 521 PWs) bands (ev): 549 550 -4.9485 -1.8629 2.7436 6.1568 7.2476 11.5345 12.2785 12.8609 551 15.3163 552 553 k = 0.1227-0.2118-0.1501 ( 525 PWs) bands (ev): 554 555 -6.5395 0.7862 4.6176 6.5829 7.9753 10.2970 11.5902 13.1956 556 14.7696 557 558 k = 0.3703-0.0679-0.0481 ( 522 PWs) bands (ev): 559 560 -6.1040 -0.0926 4.9489 5.2924 8.6213 9.7786 10.9549 12.8748 561 15.0274 562 563 k = 0.3709-0.0676 0.2521 ( 519 PWs) bands (ev): 564 565 -5.7326 0.5606 3.2350 3.9402 6.9285 9.9142 12.8592 13.0477 566 16.0010 567 568 k = 0.3692-0.0686-0.6486 ( 510 PWs) bands (ev): 569 570 -4.1084 -2.1861 2.0666 3.8450 7.4613 10.8726 12.7556 14.9539 571 16.4087 572 573 k = 0.3698-0.0682-0.3484 ( 521 PWs) bands (ev): 574 575 -4.9485 -1.8629 2.7436 6.1569 7.2476 11.5345 12.2785 12.8609 576 15.3163 577 578 k = 0.3709 0.2155-0.1472 ( 519 PWs) bands (ev): 579 580 -5.7326 0.5606 3.2350 3.9402 6.9285 9.9142 12.8592 13.0477 581 16.0010 582 583 k = 0.3715 0.2159 0.1530 ( 522 PWs) bands (ev): 584 585 -6.0213 0.3365 5.4803 5.4803 6.7061 9.4594 9.4594 11.2681 586 16.7047 587 588 k = 0.3698 0.2149-0.7477 ( 520 PWs) bands (ev): 589 590 -5.0512 -0.5731 2.1761 4.4290 6.9025 10.9015 11.3374 13.7575 591 16.9831 592 593 k = 0.3703 0.2152-0.4475 ( 510 PWs) bands (ev): 594 595 -4.3346 -1.8253 3.2424 3.3820 5.5125 9.6599 15.0079 16.7383 596 17.3747 597 598 k = 0.3692-0.6347 0.1501 ( 510 PWs) bands (ev): 599 600 -4.1084 -2.1861 2.0666 3.8450 7.4613 10.8726 12.7556 14.9539 601 16.4087 602 603 k = 0.3698-0.6344 0.4504 ( 520 PWs) bands (ev): 604 605 -5.0512 -0.5731 2.1761 4.4290 6.9025 10.9015 11.3374 13.7575 606 16.9831 607 608 k = 0.3680-0.6354-0.4504 ( 520 PWs) bands (ev): 609 610 -5.0512 -0.5731 2.1761 4.4290 6.9025 10.9015 11.3374 13.7575 611 16.9831 612 613 k = 0.3686-0.6350-0.1501 ( 510 PWs) bands (ev): 614 615 -4.1084 -2.1861 2.0666 3.8450 7.4613 10.8726 12.7556 14.9539 616 16.4087 617 618 k = 0.3698-0.3513 0.0510 ( 521 PWs) bands (ev): 619 620 -4.9484 -1.8629 2.7436 6.1569 7.2476 11.5345 12.2785 12.8609 621 15.3163 622 623 k = 0.3703-0.3510 0.3512 ( 510 PWs) bands (ev): 624 625 -4.3346 -1.8253 3.2424 3.3820 5.5125 9.6599 15.0079 16.7383 626 17.3747 627 628 k = 0.3686-0.3520-0.5495 ( 510 PWs) bands (ev): 629 630 -4.1084 -2.1861 2.0666 3.8450 7.4613 10.8726 12.7556 14.9539 631 16.4087 632 633 k = 0.3692-0.3516-0.2492 ( 520 PWs) bands (ev): 634 635 -4.5988 -2.7948 4.4621 5.7104 7.2602 10.1665 11.8237 13.0622 636 17.0367 637 638 the Fermi energy is 8.9906 ev 639 640! total energy = -25.46009238 Ry 641 Harris-Foulkes estimate = -25.46009238 Ry 642 estimated scf accuracy < 0.00000001 Ry 643 644 convergence has been achieved in 7 iterations 645 646 Forces acting on atoms (cartesian axes, Ry/au): 647 648 atom 1 type 1 force = -0.08520934 -0.04951205 -0.03509532 649 atom 2 type 1 force = 0.08520934 0.04951205 0.03509532 650 651 Total force = 0.147944 Total SCF correction = 0.000023 652 653 654 Computing stress (Cartesian axis) and pressure 655 656 total stress (Ry/bohr**3) (kbar) P= 143.05 657 0.00086728 -0.00012280 -0.00008704 127.58 -18.06 -12.80 658 -0.00012280 0.00100726 -0.00005058 -18.06 148.17 -7.44 659 -0.00008704 -0.00005058 0.00104277 -12.80 -7.44 153.40 660 661 662 Entering Dynamics; it = 2 time = 0.00726 pico-seconds 663 664 new lattice vectors (alat unit) : 665 1.035662444 -0.006572611 -0.004658880 666 0.507123599 0.903031061 -0.004658620 667 0.507123526 0.294671805 0.853613256 668 new unit-cell volume = 277.0123 (a.u.)^3 669 new positions in cryst coord 670As 0.284850348 0.284850374 0.284850340 671As -0.284850348 -0.284850374 -0.284850340 672 new positions in cart coord (alat unit) 673As 0.583917463 0.339293889 0.240497933 674As -0.583917463 -0.339293889 -0.240497933 675 676 Ekin = 0.02014338 Ry T = 706.8 K Etot = -25.43994899 677 new unit-cell volume = 277.01233 a.u.^3 ( 41.04899 Ang^3 ) 678 density = 6.05980 g/cm^3 679 680CELL_PARAMETERS (alat= 7.01033623) 681 1.035662444 -0.006572611 -0.004658880 682 0.507123599 0.903031061 -0.004658620 683 0.507123526 0.294671805 0.853613256 684 685ATOMIC_POSITIONS (crystal) 686As 0.284850348 0.284850374 0.284850340 687As -0.284850348 -0.284850374 -0.284850340 688 689 690 691 Writing output data file pwscf.save 692 NEW-OLD atomic charge density approx. for the potential 693 extrapolated charge 10.76052, renormalised to 10.00000 694 695 total cpu time spent up to now is 7.8 secs 696 697 per-process dynamical memory: 5.4 Mb 698 699 Self-consistent Calculation 700 701 iteration # 1 ecut= 25.00 Ry beta= 0.70 702 Davidson diagonalization with overlap 703 ethr = 1.00E-06, avg # of iterations = 4.8 704 705 total cpu time spent up to now is 8.7 secs 706 707 total energy = -25.47744718 Ry 708 Harris-Foulkes estimate = -25.91217889 Ry 709 estimated scf accuracy < 0.00269230 Ry 710 711 iteration # 2 ecut= 25.00 Ry beta= 0.70 712 Davidson diagonalization with overlap 713 ethr = 2.69E-05, avg # of iterations = 3.1 714 715 total cpu time spent up to now is 9.4 secs 716 717 total energy = -25.48275706 Ry 718 Harris-Foulkes estimate = -25.48371130 Ry 719 estimated scf accuracy < 0.00243509 Ry 720 721 iteration # 3 ecut= 25.00 Ry beta= 0.70 722 Davidson diagonalization with overlap 723 ethr = 2.44E-05, avg # of iterations = 1.0 724 725 total cpu time spent up to now is 9.7 secs 726 727 total energy = -25.48267040 Ry 728 Harris-Foulkes estimate = -25.48285639 Ry 729 estimated scf accuracy < 0.00056797 Ry 730 731 iteration # 4 ecut= 25.00 Ry beta= 0.70 732 Davidson diagonalization with overlap 733 ethr = 5.68E-06, avg # of iterations = 1.0 734 735 total cpu time spent up to now is 10.1 secs 736 737 total energy = -25.48259700 Ry 738 Harris-Foulkes estimate = -25.48269156 Ry 739 estimated scf accuracy < 0.00018863 Ry 740 741 iteration # 5 ecut= 25.00 Ry beta= 0.70 742 Davidson diagonalization with overlap 743 ethr = 1.89E-06, avg # of iterations = 2.1 744 745 total cpu time spent up to now is 10.5 secs 746 747 total energy = -25.48262218 Ry 748 Harris-Foulkes estimate = -25.48262563 Ry 749 estimated scf accuracy < 0.00000652 Ry 750 751 iteration # 6 ecut= 25.00 Ry beta= 0.70 752 Davidson diagonalization with overlap 753 ethr = 6.52E-08, avg # of iterations = 2.5 754 755 total cpu time spent up to now is 11.0 secs 756 757 total energy = -25.48262557 Ry 758 Harris-Foulkes estimate = -25.48262569 Ry 759 estimated scf accuracy < 0.00000043 Ry 760 761 iteration # 7 ecut= 25.00 Ry beta= 0.70 762 Davidson diagonalization with overlap 763 ethr = 4.28E-09, avg # of iterations = 1.8 764 765 total cpu time spent up to now is 11.4 secs 766 767 End of self-consistent calculation 768 769 k = 0.1214 0.0705 0.0500 ( 531 PWs) bands (ev): 770 771 -7.3958 2.1406 4.8134 4.8134 6.7360 9.2815 10.1558 10.1558 772 14.5877 773 774 k = 0.1227 0.0713 0.3418 ( 522 PWs) bands (ev): 775 776 -6.4264 -0.9951 4.2045 4.6909 7.4546 8.4354 9.6020 11.6648 777 13.8031 778 779 k = 0.1187 0.0690-0.5337 ( 520 PWs) bands (ev): 780 781 -5.0424 -3.4006 3.9113 4.8909 6.1714 8.9979 10.4173 11.5749 782 15.8398 783 784 k = 0.1201 0.0698-0.2418 ( 525 PWs) bands (ev): 785 786 -6.8443 -0.1813 3.9898 5.5434 6.9367 9.3852 10.0528 11.7987 787 13.7045 788 789 k = 0.1227 0.3461-0.0459 ( 522 PWs) bands (ev): 790 791 -6.4264 -0.9951 4.2045 4.6909 7.4546 8.4354 9.6020 11.6648 792 13.8031 793 794 k = 0.1240 0.3469 0.2459 ( 519 PWs) bands (ev): 795 796 -6.0766 -0.5006 2.6579 3.3347 5.8636 9.0443 11.4135 11.7447 797 14.3729 798 799 k = 0.1201 0.3446-0.6296 ( 510 PWs) bands (ev): 800 801 -4.5951 -2.8757 1.6091 3.1159 6.3907 9.5728 11.7629 13.5183 802 14.7116 803 804 k = 0.1214 0.3454-0.3378 ( 521 PWs) bands (ev): 805 806 -5.3727 -2.5755 2.2980 5.1805 6.2804 10.1402 10.8754 11.7933 807 13.9317 808 809 k = 0.1187-0.4807 0.2418 ( 520 PWs) bands (ev): 810 811 -5.0424 -3.4006 3.9113 4.8909 6.1714 8.9979 10.4173 11.5749 812 15.8398 813 814 k = 0.1201-0.4799 0.5337 ( 510 PWs) bands (ev): 815 816 -4.5951 -2.8757 1.6091 3.1159 6.3907 9.5728 11.7629 13.5183 817 14.7116 818 819 k = 0.1161-0.4822-0.3418 ( 510 PWs) bands (ev): 820 821 -4.8397 -2.4292 2.3699 2.8293 4.5960 8.9673 13.3663 14.9486 822 15.4152 823 824 k = 0.1174-0.4815-0.0500 ( 521 PWs) bands (ev): 825 826 -5.3727 -2.5755 2.2980 5.1805 6.2804 10.1402 10.8754 11.7933 827 13.9317 828 829 k = 0.1201-0.2051 0.1459 ( 525 PWs) bands (ev): 830 831 -6.8443 -0.1813 3.9898 5.5434 6.9367 9.3852 10.0528 11.7987 832 13.7045 833 834 k = 0.1214-0.2043 0.4377 ( 521 PWs) bands (ev): 835 836 -5.3727 -2.5755 2.2980 5.1805 6.2804 10.1402 10.8754 11.7933 837 13.9317 838 839 k = 0.1174-0.2066-0.4377 ( 521 PWs) bands (ev): 840 841 -5.3727 -2.5755 2.2980 5.1805 6.2804 10.1402 10.8754 11.7933 842 13.9317 843 844 k = 0.1187-0.2059-0.1459 ( 525 PWs) bands (ev): 845 846 -6.8443 -0.1813 3.9898 5.5434 6.9367 9.3852 10.0528 11.7987 847 13.7045 848 849 k = 0.3615-0.0648-0.0459 ( 522 PWs) bands (ev): 850 851 -6.4264 -0.9951 4.2045 4.6909 7.4546 8.4354 9.6020 11.6648 852 13.8031 853 854 k = 0.3628-0.0640 0.2459 ( 519 PWs) bands (ev): 855 856 -6.0766 -0.5006 2.6579 3.3347 5.8636 9.0443 11.4135 11.7447 857 14.3729 858 859 k = 0.3588-0.0663-0.6296 ( 510 PWs) bands (ev): 860 861 -4.5951 -2.8757 1.6091 3.1159 6.3907 9.5728 11.7629 13.5183 862 14.7116 863 864 k = 0.3602-0.0656-0.3378 ( 521 PWs) bands (ev): 865 866 -5.3727 -2.5755 2.2980 5.1805 6.2804 10.1402 10.8754 11.7933 867 13.9317 868 869 k = 0.3628 0.2108-0.1419 ( 519 PWs) bands (ev): 870 871 -6.0766 -0.5006 2.6579 3.3347 5.8636 9.0443 11.4135 11.7447 872 14.3729 873 874 k = 0.3641 0.2116 0.1500 ( 522 PWs) bands (ev): 875 876 -6.3150 -0.6759 4.8048 4.8048 5.6084 8.3786 8.3786 9.7421 877 15.4921 878 879 k = 0.3602 0.2093-0.7255 ( 520 PWs) bands (ev): 880 881 -5.4152 -1.5594 1.7265 3.8321 5.8421 9.5555 10.0389 12.4680 882 15.5952 883 884 k = 0.3615 0.2100-0.4337 ( 510 PWs) bands (ev): 885 886 -4.8397 -2.4292 2.3699 2.8293 4.5960 8.9673 13.3663 14.9486 887 15.4152 888 889 k = 0.3588-0.6160 0.1459 ( 510 PWs) bands (ev): 890 891 -4.5951 -2.8757 1.6091 3.1159 6.3907 9.5728 11.7629 13.5183 892 14.7116 893 894 k = 0.3602-0.6153 0.4377 ( 520 PWs) bands (ev): 895 896 -5.4152 -1.5594 1.7265 3.8321 5.8421 9.5555 10.0389 12.4680 897 15.5952 898 899 k = 0.3562-0.6176-0.4377 ( 520 PWs) bands (ev): 900 901 -5.4152 -1.5594 1.7265 3.8321 5.8421 9.5555 10.0389 12.4680 902 15.5952 903 904 k = 0.3575-0.6168-0.1459 ( 510 PWs) bands (ev): 905 906 -4.5951 -2.8757 1.6091 3.1159 6.3907 9.5728 11.7629 13.5183 907 14.7116 908 909 k = 0.3602-0.3404 0.0500 ( 521 PWs) bands (ev): 910 911 -5.3727 -2.5755 2.2980 5.1805 6.2804 10.1402 10.8754 11.7933 912 13.9317 913 914 k = 0.3615-0.3397 0.3418 ( 510 PWs) bands (ev): 915 916 -4.8397 -2.4292 2.3699 2.8293 4.5960 8.9673 13.3663 14.9486 917 15.4152 918 919 k = 0.3575-0.3419-0.5337 ( 510 PWs) bands (ev): 920 921 -4.5951 -2.8757 1.6091 3.1159 6.3907 9.5728 11.7629 13.5183 922 14.7116 923 924 k = 0.3588-0.3412-0.2418 ( 520 PWs) bands (ev): 925 926 -5.0424 -3.4006 3.9113 4.8909 6.1714 8.9979 10.4173 11.5749 927 15.8398 928 929 the Fermi energy is 7.8950 ev 930 931! total energy = -25.48262559 Ry 932 Harris-Foulkes estimate = -25.48262562 Ry 933 estimated scf accuracy < 0.00000009 Ry 934 935 convergence has been achieved in 7 iterations 936 937 Forces acting on atoms (cartesian axes, Ry/au): 938 939 atom 1 type 1 force = -0.05293481 -0.03075850 -0.02180223 940 atom 2 type 1 force = 0.05293481 0.03075850 0.02180223 941 942 Total force = 0.091908 Total SCF correction = 0.000170 943 944 945 Computing stress (Cartesian axis) and pressure 946 947 total stress (Ry/bohr**3) (kbar) P= 33.16 948 0.00030132 0.00008863 0.00006282 44.33 13.04 9.24 949 0.00008863 0.00020029 0.00003650 13.04 29.46 5.37 950 0.00006282 0.00003650 0.00017467 9.24 5.37 25.69 951 952 953 Entering Dynamics; it = 3 time = 0.01452 pico-seconds 954 955 new lattice vectors (alat unit) : 956 1.063153112 -0.004058968 -0.002877112 957 0.519240751 0.927767028 -0.002876984 958 0.519240667 0.301712654 0.877357447 959 new unit-cell volume = 299.4245 (a.u.)^3 960 new positions in cryst coord 961As 0.280296970 0.280297003 0.280296982 962As -0.280296970 -0.280297003 -0.280296982 963 new positions in cart coord (alat unit) 964As 0.589081814 0.343481748 0.244307788 965As -0.589081814 -0.343481748 -0.244307788 966 967 Ekin = 0.04390948 Ry T = 1123.7 K Etot = -25.43871611 968 new unit-cell volume = 299.42453 a.u.^3 ( 44.37014 Ang^3 ) 969 density = 5.60622 g/cm^3 970 971CELL_PARAMETERS (alat= 7.01033623) 972 1.063153112 -0.004058968 -0.002877112 973 0.519240751 0.927767028 -0.002876984 974 0.519240667 0.301712654 0.877357447 975 976ATOMIC_POSITIONS (crystal) 977As 0.280296970 0.280297003 0.280296982 978As -0.280296970 -0.280297003 -0.280296982 979 980 981 982 Writing output data file pwscf.save 983 NEW-OLD atomic charge density approx. for the potential 984 extrapolated charge 10.74848, renormalised to 10.00000 985 986 total cpu time spent up to now is 11.9 secs 987 988 per-process dynamical memory: 5.4 Mb 989 990 Self-consistent Calculation 991 992 iteration # 1 ecut= 25.00 Ry beta= 0.70 993 Davidson diagonalization with overlap 994 ethr = 1.00E-06, avg # of iterations = 5.2 995 996 total cpu time spent up to now is 12.9 secs 997 998 total energy = -25.48340597 Ry 999 Harris-Foulkes estimate = -25.88980743 Ry 1000 estimated scf accuracy < 0.00271788 Ry 1001 1002 iteration # 2 ecut= 25.00 Ry beta= 0.70 1003 Davidson diagonalization with overlap 1004 ethr = 2.72E-05, avg # of iterations = 3.1 1005 1006 total cpu time spent up to now is 13.6 secs 1007 1008 total energy = -25.48874007 Ry 1009 Harris-Foulkes estimate = -25.48968004 Ry 1010 estimated scf accuracy < 0.00242578 Ry 1011 1012 iteration # 3 ecut= 25.00 Ry beta= 0.70 1013 Davidson diagonalization with overlap 1014 ethr = 2.43E-05, avg # of iterations = 1.0 1015 1016 total cpu time spent up to now is 13.9 secs 1017 1018 total energy = -25.48862777 Ry 1019 Harris-Foulkes estimate = -25.48883854 Ry 1020 estimated scf accuracy < 0.00056399 Ry 1021 1022 iteration # 4 ecut= 25.00 Ry beta= 0.70 1023 Davidson diagonalization with overlap 1024 ethr = 5.64E-06, avg # of iterations = 1.0 1025 1026 total cpu time spent up to now is 14.3 secs 1027 1028 total energy = -25.48859156 Ry 1029 Harris-Foulkes estimate = -25.48865494 Ry 1030 estimated scf accuracy < 0.00013559 Ry 1031 1032 iteration # 5 ecut= 25.00 Ry beta= 0.70 1033 Davidson diagonalization with overlap 1034 ethr = 1.36E-06, avg # of iterations = 2.5 1035 1036 total cpu time spent up to now is 14.8 secs 1037 1038 total energy = -25.48860985 Ry 1039 Harris-Foulkes estimate = -25.48861373 Ry 1040 estimated scf accuracy < 0.00000735 Ry 1041 1042 iteration # 6 ecut= 25.00 Ry beta= 0.70 1043 Davidson diagonalization with overlap 1044 ethr = 7.35E-08, avg # of iterations = 2.3 1045 1046 total cpu time spent up to now is 15.2 secs 1047 1048 total energy = -25.48861227 Ry 1049 Harris-Foulkes estimate = -25.48861236 Ry 1050 estimated scf accuracy < 0.00000030 Ry 1051 1052 iteration # 7 ecut= 25.00 Ry beta= 0.70 1053 Davidson diagonalization with overlap 1054 ethr = 2.96E-09, avg # of iterations = 1.7 1055 1056 total cpu time spent up to now is 15.6 secs 1057 1058 End of self-consistent calculation 1059 1060 k = 0.1180 0.0689 0.0490 ( 531 PWs) bands (ev): 1061 1062 -7.6349 0.6493 4.2081 4.2110 5.7401 8.3137 9.1783 9.1966 1063 13.4580 1064 1065 k = 0.1187 0.0693 0.3333 ( 522 PWs) bands (ev): 1066 1067 -6.7271 -1.8794 3.4754 4.2082 6.4762 7.1951 8.3135 10.5233 1068 12.7041 1069 1070 k = 0.1164 0.0680-0.5197 ( 520 PWs) bands (ev): 1071 1072 -5.4463 -3.9915 3.4647 4.0758 5.2013 7.9216 9.0431 10.0223 1073 14.8032 1074 1075 k = 0.1172 0.0684-0.2354 ( 525 PWs) bands (ev): 1076 1077 -7.1262 -1.1202 3.4693 4.6004 5.9311 8.4558 8.7497 10.4549 1078 12.6471 1079 1080 k = 0.1187 0.3376-0.0439 ( 522 PWs) bands (ev): 1081 1082 -6.7271 -1.8793 3.4754 4.2082 6.4761 7.1951 8.3135 10.5232 1083 12.7040 1084 1085 k = 0.1195 0.3381 0.2404 ( 519 PWs) bands (ev): 1086 1087 -6.3979 -1.5520 2.1532 2.8367 4.8356 8.3386 10.1762 10.5374 1088 12.8428 1089 1090 k = 0.1172 0.3367-0.6126 ( 510 PWs) bands (ev): 1091 1092 -5.0460 -3.5394 1.1976 2.4204 5.3792 8.4359 10.8756 12.1370 1093 13.1272 1094 1095 k = 0.1180 0.3372-0.3282 ( 521 PWs) bands (ev): 1096 1097 -5.7687 -3.2430 1.9105 4.2426 5.3501 8.7946 9.6221 10.7204 1098 12.6986 1099 1100 k = 0.1164-0.4686 0.2347 ( 520 PWs) bands (ev): 1101 1102 -5.4462 -3.9914 3.4646 4.0757 5.2012 7.9215 9.0431 10.0221 1103 14.8033 1104 1105 k = 0.1172-0.4682 0.5191 ( 510 PWs) bands (ev): 1106 1107 -5.0460 -3.5394 1.1975 2.4204 5.3792 8.4359 10.8756 12.1370 1108 13.1271 1109 1110 k = 0.1149-0.4695-0.3339 ( 510 PWs) bands (ev): 1111 1112 -5.3009 -3.0404 1.5630 2.3727 3.7174 8.3759 11.8074 13.2715 1113 13.5962 1114 1115 k = 0.1156-0.4691-0.0496 ( 521 PWs) bands (ev): 1116 1117 -5.7614 -3.2542 1.9154 4.2478 5.3440 8.7894 9.6205 10.7097 1118 12.6929 1119 1120 k = 0.1172-0.1999 0.1419 ( 525 PWs) bands (ev): 1121 1122 -7.1262 -1.1201 3.4692 4.6005 5.9310 8.4558 8.7497 10.4550 1123 12.6472 1124 1125 k = 0.1180-0.1994 0.4262 ( 521 PWs) bands (ev): 1126 1127 -5.7687 -3.2430 1.9106 4.2426 5.3502 8.7947 9.6221 10.7204 1128 12.6986 1129 1130 k = 0.1157-0.2008-0.4268 ( 521 PWs) bands (ev): 1131 1132 -5.7614 -3.2543 1.9154 4.2479 5.3440 8.7895 9.6207 10.7097 1133 12.6929 1134 1135 k = 0.1164-0.2003-0.1425 ( 525 PWs) bands (ev): 1136 1137 -7.1237 -1.1251 3.4653 4.6016 5.9409 8.4536 8.7476 10.4450 1138 12.6473 1139 1140 k = 0.3524-0.0626-0.0445 ( 522 PWs) bands (ev): 1141 1142 -6.7265 -1.8728 3.4701 4.2043 6.4652 7.1844 8.3066 10.5385 1143 12.7107 1144 1145 k = 0.3531-0.0622 0.2398 ( 519 PWs) bands (ev): 1146 1147 -6.4025 -1.5415 2.1477 2.8433 4.8321 8.3387 10.1649 10.5422 1148 12.8489 1149 1150 k = 0.3508-0.0635-0.6132 ( 510 PWs) bands (ev): 1151 1152 -5.0546 -3.5320 1.1992 2.4227 5.3832 8.4498 10.8812 12.1237 1153 13.1204 1154 1155 k = 0.3516-0.0631-0.3289 ( 521 PWs) bands (ev): 1156 1157 -5.7635 -3.2502 1.9166 4.2386 5.3499 8.8039 9.6023 10.7093 1158 12.6937 1159 1160 k = 0.3531 0.2061-0.1374 ( 519 PWs) bands (ev): 1161 1162 -6.4025 -1.5415 2.1477 2.8434 4.8321 8.3386 10.1648 10.5421 1163 12.8488 1164 1165 k = 0.3539 0.2066 0.1469 ( 522 PWs) bands (ev): 1166 1167 -6.5921 -1.7765 4.2690 4.2697 4.8357 7.3762 7.3910 8.3319 1168 14.3964 1169 1170 k = 0.3516 0.2052-0.7061 ( 520 PWs) bands (ev): 1171 1172 -5.7545 -2.5524 1.3349 3.3520 4.9033 8.4167 8.8460 11.2794 1173 14.3242 1174 1175 k = 0.3524 0.2057-0.4217 ( 510 PWs) bands (ev): 1176 1177 -5.3152 -3.0255 1.5633 2.3821 3.7195 8.3790 11.8087 13.2632 1178 13.5946 1179 1180 k = 0.3508-0.6001 0.1412 ( 510 PWs) bands (ev): 1181 1182 -5.0546 -3.5320 1.1992 2.4227 5.3831 8.4498 10.8812 12.1238 1183 13.1203 1184 1185 k = 0.3516-0.5996 0.4256 ( 520 PWs) bands (ev): 1186 1187 -5.7545 -2.5524 1.3349 3.3520 4.9033 8.4167 8.8460 11.2794 1188 14.3243 1189 1190 k = 0.3493-0.6010-0.4275 ( 520 PWs) bands (ev): 1191 1192 -5.7524 -2.5492 1.3331 3.3444 4.8912 8.4162 8.8441 11.2950 1193 14.3266 1194 1195 k = 0.3500-0.6005-0.1431 ( 510 PWs) bands (ev): 1196 1197 -5.0498 -3.5340 1.1982 2.4197 5.3814 8.4256 10.8802 12.1255 1198 13.1366 1199 1200 k = 0.3516-0.3314 0.0483 ( 521 PWs) bands (ev): 1201 1202 -5.7635 -3.2501 1.9165 4.2385 5.3499 8.8038 9.6022 10.7093 1203 12.6938 1204 1205 k = 0.3524-0.3309 0.3327 ( 510 PWs) bands (ev): 1206 1207 -5.3152 -3.0255 1.5633 2.3821 3.7196 8.3791 11.8088 13.2631 1208 13.5946 1209 1210 k = 0.3500-0.3323-0.5203 ( 510 PWs) bands (ev): 1211 1212 -5.0498 -3.5340 1.1982 2.4198 5.3815 8.4257 10.8802 12.1254 1213 13.1366 1214 1215 k = 0.3508-0.3318-0.2360 ( 520 PWs) bands (ev): 1216 1217 -5.4356 -3.9990 3.4567 4.0823 5.1874 7.9079 9.0356 10.0311 1218 14.8077 1219 1220 the Fermi energy is 6.5305 ev 1221 1222! total energy = -25.48861230 Ry 1223 Harris-Foulkes estimate = -25.48861231 Ry 1224 estimated scf accuracy < 8.0E-09 Ry 1225 1226 convergence has been achieved in 7 iterations 1227 1228 Forces acting on atoms (cartesian axes, Ry/au): 1229 1230 atom 1 type 1 force = -0.02088795 -0.01249704 -0.00888702 1231 atom 2 type 1 force = 0.02088795 0.01249704 0.00888702 1232 1233 Total force = 0.036646 Total SCF correction = 0.000073 1234 1235 1236 Computing stress (Cartesian axis) and pressure 1237 1238 total stress (Ry/bohr**3) (kbar) P= -45.69 1239 -0.00015350 0.00018739 0.00013324 -22.58 27.57 19.60 1240 0.00018739 -0.00036071 0.00008175 27.57 -53.06 12.03 1241 0.00013324 0.00008175 -0.00041752 19.60 12.03 -61.42 1242 1243 1244 Entering Dynamics; it = 4 time = 0.02178 pico-seconds 1245 1246 new lattice vectors (alat unit) : 1247 1.053193482 -0.000998547 -0.000703577 1248 0.532984101 0.912802237 -0.000632356 1249 0.532987490 0.309788206 0.860343585 1250 new unit-cell volume = 285.2599 (a.u.)^3 1251 new positions in cryst coord 1252As 0.275909823 0.275332662 0.275337639 1253As -0.275909823 -0.275332662 -0.275337639 1254 new positions in cart coord (alat unit) 1255As 0.584085876 0.336345114 0.236516739 1256As -0.584085876 -0.336345114 -0.236516739 1257 1258 Ekin = 0.04765317 Ry T = 1306.4 K Etot = -25.44095914 1259 new unit-cell volume = 285.25992 a.u.^3 ( 42.27116 Ang^3 ) 1260 density = 5.88460 g/cm^3 1261 1262CELL_PARAMETERS (alat= 7.01033623) 1263 1.053193482 -0.000998547 -0.000703577 1264 0.532984101 0.912802237 -0.000632356 1265 0.532987490 0.309788206 0.860343585 1266 1267ATOMIC_POSITIONS (crystal) 1268As 0.275909823 0.275332662 0.275337639 1269As -0.275909823 -0.275332662 -0.275337639 1270 1271 1272 1273 Writing output data file pwscf.save 1274 NEW-OLD atomic charge density approx. for the potential 1275 extrapolated charge 9.50347, renormalised to 10.00000 1276 1277 total cpu time spent up to now is 16.1 secs 1278 1279 per-process dynamical memory: 5.4 Mb 1280 1281 Self-consistent Calculation 1282 1283 iteration # 1 ecut= 25.00 Ry beta= 0.70 1284 Davidson diagonalization with overlap 1285 ethr = 1.00E-06, avg # of iterations = 5.2 1286 1287 total cpu time spent up to now is 17.1 secs 1288 1289 total energy = -25.49454181 Ry 1290 Harris-Foulkes estimate = -25.21952532 Ry 1291 estimated scf accuracy < 0.00268019 Ry 1292 1293 iteration # 2 ecut= 25.00 Ry beta= 0.70 1294 Davidson diagonalization with overlap 1295 ethr = 2.68E-05, avg # of iterations = 2.8 1296 1297 total cpu time spent up to now is 17.7 secs 1298 1299 total energy = -25.49723057 Ry 1300 Harris-Foulkes estimate = -25.49778036 Ry 1301 estimated scf accuracy < 0.00121551 Ry 1302 1303 iteration # 3 ecut= 25.00 Ry beta= 0.70 1304 Davidson diagonalization with overlap 1305 ethr = 1.22E-05, avg # of iterations = 1.0 1306 1307 total cpu time spent up to now is 18.0 secs 1308 1309 total energy = -25.49723393 Ry 1310 Harris-Foulkes estimate = -25.49731779 Ry 1311 estimated scf accuracy < 0.00015832 Ry 1312 1313 iteration # 4 ecut= 25.00 Ry beta= 0.70 1314 Davidson diagonalization with overlap 1315 ethr = 1.58E-06, avg # of iterations = 2.0 1316 1317 total cpu time spent up to now is 18.5 secs 1318 1319 total energy = -25.49725832 Ry 1320 Harris-Foulkes estimate = -25.49725880 Ry 1321 estimated scf accuracy < 0.00000103 Ry 1322 1323 iteration # 5 ecut= 25.00 Ry beta= 0.70 1324 Davidson diagonalization with overlap 1325 ethr = 1.03E-08, avg # of iterations = 3.1 1326 1327 total cpu time spent up to now is 19.0 secs 1328 1329 total energy = -25.49725992 Ry 1330 Harris-Foulkes estimate = -25.49726010 Ry 1331 estimated scf accuracy < 0.00000034 Ry 1332 1333 iteration # 6 ecut= 25.00 Ry beta= 0.70 1334 Davidson diagonalization with overlap 1335 ethr = 3.38E-09, avg # of iterations = 1.4 1336 1337 total cpu time spent up to now is 19.4 secs 1338 1339 End of self-consistent calculation 1340 1341 k = 0.1188 0.0676 0.0474 ( 531 PWs) bands (ev): 1342 1343 -7.3392 1.3000 4.9288 5.0147 6.1801 9.2175 9.8901 9.9926 1344 14.0218 1345 1346 k = 0.1190 0.0677 0.3378 ( 522 PWs) bands (ev): 1347 1348 -6.3722 -1.3152 3.7763 5.0344 7.3580 7.7804 8.7005 11.3748 1349 13.3237 1350 1351 k = 0.1184 0.0674-0.5335 ( 520 PWs) bands (ev): 1352 1353 -4.9514 -3.5737 4.1913 4.3964 5.7724 8.6944 9.3692 10.3042 1354 15.4017 1355 1356 k = 0.1186 0.0675-0.2431 ( 525 PWs) bands (ev): 1357 1358 -6.7929 -0.4260 4.1816 5.0300 6.3757 9.0852 9.5247 11.0060 1359 13.1000 1360 1361 k = 0.1190 0.3413-0.0513 ( 522 PWs) bands (ev): 1362 1363 -6.3688 -1.3051 3.7714 5.0212 7.3397 7.7691 8.6903 11.3737 1364 13.3163 1365 1366 k = 0.1192 0.3414 0.2391 ( 519 PWs) bands (ev): 1367 1368 -6.0302 -0.9755 2.5839 3.4808 5.0899 9.4066 11.1213 11.3997 1369 13.3401 1370 1371 k = 0.1186 0.3411-0.6322 ( 510 PWs) bands (ev): 1372 1373 -4.5689 -2.9828 1.5750 2.6832 5.8565 9.2921 11.7899 12.9721 1374 13.6369 1375 1376 k = 0.1188 0.3412-0.3417 ( 521 PWs) bands (ev): 1377 1378 -5.3238 -2.7015 2.4404 4.5551 5.7789 9.2227 10.5274 11.4422 1379 13.2257 1380 1381 k = 0.1184-0.4798 0.2447 ( 520 PWs) bands (ev): 1382 1383 -4.9424 -3.5685 4.1749 4.3891 5.7571 8.6740 9.3578 10.2937 1384 15.4193 1385 1386 k = 0.1186-0.4797 0.5351 ( 510 PWs) bands (ev): 1387 1388 -4.5640 -2.9832 1.5702 2.6821 5.8560 9.2768 11.7854 12.9668 1389 13.6326 1390 1391 k = 0.1180-0.4800-0.3362 ( 510 PWs) bands (ev): 1392 1393 -4.8832 -2.3438 1.7235 2.9888 3.9768 9.2041 12.4722 13.9130 1394 14.2463 1395 1396 k = 0.1182-0.4799-0.0457 ( 521 PWs) bands (ev): 1397 1398 -5.3495 -2.6441 2.4208 4.5140 5.8066 9.1817 10.4697 11.5057 1399 13.2350 1400 1401 k = 0.1186-0.2061 0.1460 ( 525 PWs) bands (ev): 1402 1403 -6.7915 -0.4192 4.1649 5.0346 6.3707 9.0843 9.5138 11.0049 1404 13.1002 1405 1406 k = 0.1188-0.2060 0.4365 ( 521 PWs) bands (ev): 1407 1408 -5.3258 -2.7067 2.4449 4.5615 5.7869 9.2204 10.5438 11.4462 1409 13.2249 1410 1411 k = 0.1182-0.2063-0.4348 ( 521 PWs) bands (ev): 1412 1413 -5.3551 -2.6481 2.4223 4.5239 5.8165 9.1936 10.5005 11.5152 1414 13.2401 1415 1416 k = 0.1184-0.2062-0.1444 ( 525 PWs) bands (ev): 1417 1418 -6.8004 -0.3721 4.1352 5.0388 6.3112 9.0495 9.5336 11.0610 1419 13.1256 1420 1421 k = 0.3560-0.0709-0.0497 ( 522 PWs) bands (ev): 1422 1423 -6.3623 -1.3154 3.7927 4.9995 7.3537 7.7859 8.7047 11.2613 1424 13.2962 1425 1426 k = 0.3562-0.0708 0.2407 ( 519 PWs) bands (ev): 1427 1428 -6.0049 -1.0309 2.5909 3.4937 5.0962 9.3951 11.1455 11.3495 1429 13.2922 1430 1431 k = 0.3556-0.0711-0.6305 ( 510 PWs) bands (ev): 1432 1433 -4.5244 -3.0126 1.5750 2.6573 5.8131 9.2301 11.7828 13.0481 1434 13.6529 1435 1436 k = 0.3558-0.0710-0.3401 ( 521 PWs) bands (ev): 1437 1438 -5.3358 -2.6512 2.3986 4.5491 5.7613 9.1269 10.5326 11.5100 1439 13.2227 1440 1441 k = 0.3562 0.2028-0.1484 ( 519 PWs) bands (ev): 1442 1443 -6.0047 -1.0297 2.5826 3.5096 5.0916 9.3892 11.1337 11.3417 1444 13.2912 1445 1446 k = 0.3563 0.2029 0.1421 ( 522 PWs) bands (ev): 1447 1448 -6.1986 -1.6437 5.0719 5.1200 6.0166 7.9391 8.0051 8.9895 1449 15.1497 1450 1451 k = 0.3558 0.2026-0.7292 ( 520 PWs) bands (ev): 1452 1453 -5.2662 -2.2677 1.7446 4.0597 5.4534 9.4538 9.5276 12.3396 1454 14.8029 1455 1456 k = 0.3560 0.2027-0.4388 ( 510 PWs) bands (ev): 1457 1458 -4.8198 -2.4263 1.7265 3.0076 3.9350 9.1934 12.4485 13.8956 1459 14.3369 1460 1461 k = 0.3556-0.6183 0.1477 ( 510 PWs) bands (ev): 1462 1463 -4.5215 -3.0081 1.5731 2.6515 5.8020 9.2174 11.7876 13.0465 1464 13.6483 1465 1466 k = 0.3558-0.6183 0.4381 ( 520 PWs) bands (ev): 1467 1468 -5.2635 -2.2657 1.7488 4.0467 5.4422 9.4588 9.5177 12.3474 1469 14.8256 1470 1471 k = 0.3552-0.6185-0.4332 ( 520 PWs) bands (ev): 1472 1473 -5.2676 -2.2774 1.7721 4.0469 5.4717 9.4824 9.4981 12.2804 1474 14.8875 1475 1476 k = 0.3554-0.6184-0.1428 ( 510 PWs) bands (ev): 1477 1478 -4.5346 -2.9998 1.5644 2.6697 5.8023 9.3040 11.7677 13.0259 1479 13.5710 1480 1481 k = 0.3558-0.3446 0.0490 ( 521 PWs) bands (ev): 1482 1483 -5.3322 -2.6526 2.4019 4.5455 5.7595 9.1127 10.5179 11.5039 1484 13.2175 1485 1486 k = 0.3560-0.3446 0.3394 ( 510 PWs) bands (ev): 1487 1488 -4.8160 -2.4266 1.7268 2.9901 3.9424 9.1938 12.4497 13.8881 1489 14.3351 1490 1491 k = 0.3554-0.3448-0.5319 ( 510 PWs) bands (ev): 1492 1493 -4.5325 -3.0048 1.5614 2.6745 5.8127 9.3012 11.7593 13.0225 1494 13.5708 1495 1496 k = 0.3556-0.3447-0.2414 ( 520 PWs) bands (ev): 1497 1498 -4.9768 -3.5119 4.1685 4.3408 5.7829 8.6971 9.3608 10.2137 1499 15.4652 1500 1501 the Fermi energy is 7.7198 ev 1502 1503! total energy = -25.49725996 Ry 1504 Harris-Foulkes estimate = -25.49725996 Ry 1505 estimated scf accuracy < 5.0E-09 Ry 1506 1507 convergence has been achieved in 6 iterations 1508 1509 Forces acting on atoms (cartesian axes, Ry/au): 1510 1511 atom 1 type 1 force = -0.00964441 -0.00424655 -0.00282757 1512 atom 2 type 1 force = 0.00964441 0.00424655 0.00282757 1513 1514 Total force = 0.015430 Total SCF correction = 0.000049 1515 1516 1517 Computing stress (Cartesian axis) and pressure 1518 1519 total stress (Ry/bohr**3) (kbar) P= -22.01 1520 -0.00003831 0.00009976 0.00006956 -5.64 14.67 10.23 1521 0.00009976 -0.00019333 0.00002371 14.67 -28.44 3.49 1522 0.00006956 0.00002371 -0.00021732 10.23 3.49 -31.97 1523 1524 1525 Entering Dynamics; it = 5 time = 0.02904 pico-seconds 1526 1527 new lattice vectors (alat unit) : 1528 1.055084685 0.004362977 0.003068063 1529 0.549663110 0.912576131 0.002895041 1530 0.549642951 0.319014654 0.859496477 1531 new unit-cell volume = 283.7247 (a.u.)^3 1532 new positions in cryst coord 1533As 0.266718781 0.275329663 0.277246332 1534As -0.266718781 -0.275329663 -0.277246332 1535 new positions in cart coord (alat unit) 1536As 0.585135952 0.340868609 0.239907646 1537As -0.585135952 -0.340868609 -0.239907646 1538 1539 Ekin = 0.02805434 Ry T = 1225.9 K Etot = -25.46920561 1540 new unit-cell volume = 283.72474 a.u.^3 ( 42.04367 Ang^3 ) 1541 density = 5.91644 g/cm^3 1542 1543CELL_PARAMETERS (alat= 7.01033623) 1544 1.055084685 0.004362977 0.003068063 1545 0.549663110 0.912576131 0.002895041 1546 0.549642951 0.319014654 0.859496477 1547 1548ATOMIC_POSITIONS (crystal) 1549As 0.266718781 0.275329663 0.277246332 1550As -0.266718781 -0.275329663 -0.277246332 1551 1552 1553 1554 Writing output data file pwscf.save 1555 NEW-OLD atomic charge density approx. for the potential 1556 extrapolated charge 9.94589, renormalised to 10.00000 1557 1558 total cpu time spent up to now is 19.9 secs 1559 1560 per-process dynamical memory: 5.4 Mb 1561 1562 Self-consistent Calculation 1563 1564 iteration # 1 ecut= 25.00 Ry beta= 0.70 1565 Davidson diagonalization with overlap 1566 ethr = 1.00E-06, avg # of iterations = 5.2 1567 1568 total cpu time spent up to now is 20.8 secs 1569 1570 total energy = -25.49848261 Ry 1571 Harris-Foulkes estimate = -25.46794358 Ry 1572 estimated scf accuracy < 0.00022798 Ry 1573 1574 iteration # 2 ecut= 25.00 Ry beta= 0.70 1575 Davidson diagonalization with overlap 1576 ethr = 2.28E-06, avg # of iterations = 2.0 1577 1578 total cpu time spent up to now is 21.3 secs 1579 1580 total energy = -25.49855274 Ry 1581 Harris-Foulkes estimate = -25.49857050 Ry 1582 estimated scf accuracy < 0.00003627 Ry 1583 1584 iteration # 3 ecut= 25.00 Ry beta= 0.70 1585 Davidson diagonalization with overlap 1586 ethr = 3.63E-07, avg # of iterations = 1.6 1587 1588 total cpu time spent up to now is 21.7 secs 1589 1590 total energy = -25.49855723 Ry 1591 Harris-Foulkes estimate = -25.49855752 Ry 1592 estimated scf accuracy < 0.00000153 Ry 1593 1594 iteration # 4 ecut= 25.00 Ry beta= 0.70 1595 Davidson diagonalization with overlap 1596 ethr = 1.53E-08, avg # of iterations = 2.3 1597 1598 total cpu time spent up to now is 22.1 secs 1599 1600 End of self-consistent calculation 1601 1602 k = 0.1181 0.0657 0.0455 ( 531 PWs) bands (ev): 1603 1604 -7.2855 1.2708 5.1889 5.2268 6.1206 9.4453 9.9943 10.1336 1605 14.0760 1606 1607 k = 0.1172 0.0653 0.3371 ( 522 PWs) bands (ev): 1608 1609 -6.3209 -1.2255 3.7661 5.2232 7.5363 7.8392 8.7530 11.3631 1610 13.5774 1611 1612 k = 0.1198 0.0665-0.5376 ( 520 PWs) bands (ev): 1613 1614 -4.9194 -3.4137 4.3178 4.4313 5.8328 8.8060 9.3310 10.0708 1615 15.1592 1616 1617 k = 0.1189 0.0661-0.2460 ( 525 PWs) bands (ev): 1618 1619 -6.7301 -0.2826 4.3791 4.9357 6.4398 8.9681 9.6765 10.9976 1620 13.1441 1621 1622 k = 0.1172 0.3405-0.0559 ( 522 PWs) bands (ev): 1623 1624 -6.3082 -1.2128 3.7353 5.2168 7.5084 7.8169 8.7029 11.3937 1625 13.5214 1626 1627 k = 0.1164 0.3401 0.2357 ( 519 PWs) bands (ev): 1628 1629 -5.9658 -1.0152 2.6967 3.7267 5.0372 9.8624 11.3316 11.5167 1630 13.2109 1631 1632 k = 0.1189 0.3413-0.6390 ( 510 PWs) bands (ev): 1633 1634 -4.4779 -2.9124 1.6492 2.6746 5.9441 9.4269 12.0604 13.1212 1635 13.5116 1636 1637 k = 0.1181 0.3409-0.3475 ( 521 PWs) bands (ev): 1638 1639 -5.2581 -2.5384 2.4855 4.5508 5.7931 9.0649 10.6286 11.6881 1640 13.1837 1641 1642 k = 0.1198-0.4838 0.2484 ( 520 PWs) bands (ev): 1643 1644 -4.8613 -3.4499 4.2798 4.4134 5.8086 8.7685 9.2897 10.0567 1645 15.2054 1646 1647 k = 0.1189-0.4843 0.5400 ( 510 PWs) bands (ev): 1648 1649 -4.4439 -2.9457 1.6479 2.6649 5.9596 9.3661 12.1090 13.1209 1650 13.4597 1651 1652 k = 0.1214-0.4830-0.3347 ( 510 PWs) bands (ev): 1653 1654 -4.7398 -2.3711 1.7555 3.2095 3.9053 9.5258 12.4375 13.6954 1655 14.2476 1656 1657 k = 0.1206-0.4834-0.0431 ( 521 PWs) bands (ev): 1658 1659 -5.2453 -2.5539 2.5724 4.4365 5.7986 9.0237 10.5527 11.6686 1660 13.2872 1661 1662 k = 0.1189-0.2091 0.1470 ( 525 PWs) bands (ev): 1663 1664 -6.7235 -0.2818 4.3499 4.9683 6.3976 8.9866 9.6726 10.9729 1665 13.1038 1666 1667 k = 0.1181-0.2095 0.4386 ( 521 PWs) bands (ev): 1668 1669 -5.2647 -2.5476 2.4863 4.5755 5.8278 9.0363 10.6627 11.7326 1670 13.1501 1671 1672 k = 0.1206-0.2082-0.4361 ( 521 PWs) bands (ev): 1673 1674 -5.2712 -2.5376 2.5444 4.4708 5.8492 9.0164 10.6130 11.7509 1675 13.2559 1676 1677 k = 0.1198-0.2086-0.1446 ( 525 PWs) bands (ev): 1678 1679 -6.7262 -0.2634 4.3728 5.0508 6.1339 9.0018 9.8330 10.9868 1680 12.9796 1681 1682 k = 0.3559-0.0772-0.0535 ( 522 PWs) bands (ev): 1683 1684 -6.2742 -1.2684 3.6584 5.3267 7.6389 7.8101 8.5781 11.3203 1685 13.3210 1686 1687 k = 0.3551-0.0776 0.2381 ( 519 PWs) bands (ev): 1688 1689 -5.9368 -1.0228 2.6847 3.6966 5.0418 9.6535 11.3314 11.5172 1690 13.3256 1691 1692 k = 0.3576-0.0764-0.6366 ( 510 PWs) bands (ev): 1693 1694 -4.4894 -2.8107 1.6332 2.6223 5.7300 9.4571 11.8128 13.1005 1695 13.7300 1696 1697 k = 0.3567-0.0768-0.3451 ( 521 PWs) bands (ev): 1698 1699 -5.2268 -2.5406 2.5616 4.4654 5.6114 9.0281 10.6567 11.5435 1700 13.3900 1701 1702 k = 0.3551 0.1976-0.1549 ( 519 PWs) bands (ev): 1703 1704 -5.9405 -1.0049 2.6656 3.7185 5.0313 9.6114 11.3036 11.5144 1705 13.3653 1706 1707 k = 0.3542 0.1971 0.1366 ( 522 PWs) bands (ev): 1708 1709 -6.1408 -1.8048 5.2624 5.4817 6.4167 7.9847 8.2116 9.1018 1710 15.2185 1711 1712 k = 0.3567 0.1984-0.7381 ( 520 PWs) bands (ev): 1713 1714 -5.2011 -2.3149 1.8889 4.2568 5.5328 9.6391 9.7518 12.5580 1715 14.7734 1716 1717 k = 0.3559 0.1980-0.4465 ( 510 PWs) bands (ev): 1718 1719 -4.7720 -2.2035 1.6019 3.2132 3.8593 9.2994 12.4219 13.8972 1720 14.3161 1721 1722 k = 0.3576-0.6268 0.1494 ( 510 PWs) bands (ev): 1723 1724 -4.4790 -2.8045 1.6324 2.6055 5.6976 9.4275 11.8421 13.0865 1725 13.7224 1726 1727 k = 0.3567-0.6272 0.4410 ( 520 PWs) bands (ev): 1728 1729 -5.1862 -2.3237 1.8834 4.2454 5.5160 9.6250 9.7527 12.5863 1730 14.8025 1731 1732 k = 0.3593-0.6259-0.4337 ( 520 PWs) bands (ev): 1733 1734 -5.1521 -2.4099 1.8469 4.3276 5.6373 9.5348 9.8316 12.5333 1735 14.8318 1736 1737 k = 0.3584-0.6264-0.1422 ( 510 PWs) bands (ev): 1738 1739 -4.3992 -2.9437 1.6522 2.6146 5.7893 9.4307 12.0903 13.0848 1740 13.4587 1741 1742 k = 0.3567-0.3520 0.0480 ( 521 PWs) bands (ev): 1743 1744 -5.2071 -2.5667 2.5914 4.4555 5.5944 9.0083 10.6327 11.4977 1745 13.3907 1746 1747 k = 0.3559-0.3524 0.3395 ( 510 PWs) bands (ev): 1748 1749 -4.7378 -2.2560 1.6287 3.1834 3.8653 9.3273 12.4138 13.8449 1750 14.3244 1751 1752 k = 0.3584-0.3512-0.5352 ( 510 PWs) bands (ev): 1753 1754 -4.3737 -2.9846 1.6515 2.6216 5.8357 9.3965 12.1133 13.0834 1755 13.4361 1756 1757 k = 0.3576-0.3516-0.2436 ( 520 PWs) bands (ev): 1758 1759 -4.7482 -3.5638 4.1620 4.4169 5.9096 8.8056 9.2327 9.9592 1760 15.3688 1761 1762 the Fermi energy is 7.7586 ev 1763 1764! total energy = -25.49855749 Ry 1765 Harris-Foulkes estimate = -25.49855755 Ry 1766 estimated scf accuracy < 0.00000009 Ry 1767 1768 convergence has been achieved in 4 iterations 1769 1770 Forces acting on atoms (cartesian axes, Ry/au): 1771 1772 atom 1 type 1 force = 0.00391065 -0.00201351 -0.00189884 1773 atom 2 type 1 force = -0.00391065 0.00201351 0.00189884 1774 1775 Total force = 0.006775 Total SCF correction = 0.000275 1776 1777 1778 Computing stress (Cartesian axis) and pressure 1779 1780 total stress (Ry/bohr**3) (kbar) P= -22.05 1781 -0.00011072 0.00003272 0.00002803 -16.29 4.81 4.12 1782 0.00003272 -0.00016059 0.00000165 4.81 -23.62 0.24 1783 0.00002803 0.00000165 -0.00017830 4.12 0.24 -26.23 1784 1785 1786 Entering Dynamics; it = 6 time = 0.03630 pico-seconds 1787 1788 new lattice vectors (alat unit) : 1789 1.057860757 0.010286603 0.007120510 1790 0.567268634 0.911287964 0.006486662 1791 0.567128507 0.317443653 0.857281494 1792 new unit-cell volume = 281.4371 (a.u.)^3 1793 new positions in cryst coord 1794As 0.266827854 0.275382610 0.277283069 1795As -0.266827854 -0.275382610 -0.277283069 1796 new positions in cart coord (alat unit) 1797As 0.595737766 0.341719360 0.241395908 1798As -0.595737766 -0.341719360 -0.241395908 1799 1800 Ekin = 0.01813955 Ry T = 1108.0 K Etot = -25.48041793 1801 new unit-cell volume = 281.43706 a.u.^3 ( 41.70467 Ang^3 ) 1802 density = 5.96453 g/cm^3 1803 1804CELL_PARAMETERS (alat= 7.01033623) 1805 1.057860757 0.010286603 0.007120510 1806 0.567268634 0.911287964 0.006486662 1807 0.567128507 0.317443653 0.857281494 1808 1809ATOMIC_POSITIONS (crystal) 1810As 0.266827854 0.275382610 0.277283069 1811As -0.266827854 -0.275382610 -0.277283069 1812 1813 1814 1815 Writing output data file pwscf.save 1816 NEW-OLD atomic charge density approx. for the potential 1817 extrapolated charge 9.91872, renormalised to 10.00000 1818 1819 total cpu time spent up to now is 22.6 secs 1820 1821 per-process dynamical memory: 5.4 Mb 1822 1823 Self-consistent Calculation 1824 1825 iteration # 1 ecut= 25.00 Ry beta= 0.70 1826 Davidson diagonalization with overlap 1827 ethr = 1.00E-06, avg # of iterations = 4.7 1828 1829 total cpu time spent up to now is 23.5 secs 1830 1831 total energy = -25.49871971 Ry 1832 Harris-Foulkes estimate = -25.45267738 Ry 1833 estimated scf accuracy < 0.00007297 Ry 1834 1835 iteration # 2 ecut= 25.00 Ry beta= 0.70 1836 Davidson diagonalization with overlap 1837 ethr = 7.30E-07, avg # of iterations = 2.8 1838 1839 total cpu time spent up to now is 24.0 secs 1840 1841 total energy = -25.49878831 Ry 1842 Harris-Foulkes estimate = -25.49880557 Ry 1843 estimated scf accuracy < 0.00003763 Ry 1844 1845 iteration # 3 ecut= 25.00 Ry beta= 0.70 1846 Davidson diagonalization with overlap 1847 ethr = 3.76E-07, avg # of iterations = 1.1 1848 1849 total cpu time spent up to now is 24.4 secs 1850 1851 total energy = -25.49879089 Ry 1852 Harris-Foulkes estimate = -25.49879215 Ry 1853 estimated scf accuracy < 0.00000340 Ry 1854 1855 iteration # 4 ecut= 25.00 Ry beta= 0.70 1856 Davidson diagonalization with overlap 1857 ethr = 3.40E-08, avg # of iterations = 1.0 1858 1859 total cpu time spent up to now is 24.8 secs 1860 1861 total energy = -25.49879078 Ry 1862 Harris-Foulkes estimate = -25.49879113 Ry 1863 estimated scf accuracy < 0.00000066 Ry 1864 1865 iteration # 5 ecut= 25.00 Ry beta= 0.70 1866 Davidson diagonalization with overlap 1867 ethr = 6.58E-09, avg # of iterations = 2.9 1868 1869 total cpu time spent up to now is 25.3 secs 1870 1871 End of self-consistent calculation 1872 1873 k = 0.1172 0.0639 0.0446 ( 531 PWs) bands (ev): 1874 1875 -7.2765 1.3456 5.3674 5.3926 6.1617 9.5573 10.0902 10.3014 1876 14.2950 1877 1878 k = 0.1153 0.0630 0.3378 ( 522 PWs) bands (ev): 1879 1880 -6.3081 -1.1218 3.7355 5.3410 7.7763 7.9787 8.9620 11.4332 1881 13.7448 1882 1883 k = 0.1212 0.0656-0.5419 ( 520 PWs) bands (ev): 1884 1885 -4.8816 -3.3276 4.3101 4.5157 6.0010 8.9462 9.4928 10.0017 1886 15.0555 1887 1888 k = 0.1192 0.0647-0.2486 ( 525 PWs) bands (ev): 1889 1890 -6.7052 -0.1435 4.5279 4.9411 6.4255 9.0528 9.7883 11.1193 1891 13.2549 1892 1893 k = 0.1152 0.3402-0.0564 ( 522 PWs) bands (ev): 1894 1895 -6.2982 -1.1158 3.7074 5.3441 7.7593 7.9657 8.9201 11.4687 1896 13.6964 1897 1898 k = 0.1133 0.3393 0.2369 ( 519 PWs) bands (ev): 1899 1900 -5.9497 -0.9545 2.7694 3.8302 5.1755 10.0253 11.6083 11.7030 1901 13.4024 1902 1903 k = 0.1192 0.3419-0.6429 ( 510 PWs) bands (ev): 1904 1905 -4.4292 -2.8329 1.7166 2.6982 6.0282 9.6397 12.1757 13.2656 1906 13.5631 1907 1908 k = 0.1172 0.3410-0.3496 ( 521 PWs) bands (ev): 1909 1910 -5.2317 -2.4163 2.5179 4.6412 5.7705 9.1416 10.8444 11.9185 1911 13.3493 1912 1913 k = 0.1213-0.4887 0.2466 ( 520 PWs) bands (ev): 1914 1915 -4.8282 -3.3707 4.2860 4.5045 5.9867 8.9246 9.4572 9.9992 1916 15.0811 1917 1918 k = 0.1193-0.4896 0.5398 ( 510 PWs) bands (ev): 1919 1920 -4.3973 -2.8675 1.7197 2.6885 6.0438 9.5871 12.2284 13.2629 1921 13.5253 1922 1923 k = 0.1252-0.4870-0.3399 ( 510 PWs) bands (ev): 1924 1925 -4.6384 -2.3420 1.8196 3.2807 3.9534 9.5562 12.5258 13.7863 1926 14.3614 1927 1928 k = 0.1232-0.4879-0.0467 ( 521 PWs) bands (ev): 1929 1930 -5.1759 -2.4831 2.6353 4.5464 5.7548 9.0395 10.7279 11.7906 1931 13.3672 1932 1933 k = 0.1192-0.2124 0.1456 ( 525 PWs) bands (ev): 1934 1935 -6.6991 -0.1495 4.5074 4.9750 6.3910 9.0683 9.7932 11.0957 1936 13.2126 1937 1938 k = 0.1173-0.2133 0.4388 ( 521 PWs) bands (ev): 1939 1940 -5.2358 -2.4221 2.5147 4.6630 5.7963 9.1135 10.8699 11.9523 1941 13.3162 1942 1943 k = 0.1232-0.2107-0.4409 ( 521 PWs) bands (ev): 1944 1945 -5.1988 -2.4606 2.6044 4.5727 5.7959 9.0220 10.7640 11.8701 1946 13.3305 1947 1948 k = 0.1212-0.2116-0.1477 ( 525 PWs) bands (ev): 1949 1950 -6.6861 -0.1168 4.4552 5.0705 6.1583 9.0589 9.8918 11.0512 1951 13.0589 1952 1953 k = 0.3557-0.0838-0.0585 ( 522 PWs) bands (ev): 1954 1955 -6.2498 -1.0976 3.5992 5.3680 7.7608 7.8783 8.7284 11.4451 1956 13.4974 1957 1958 k = 0.3537-0.0847 0.2348 ( 519 PWs) bands (ev): 1959 1960 -5.9398 -0.9279 2.6998 3.9039 5.1439 9.8003 11.5530 11.6917 1961 13.5450 1962 1963 k = 0.3596-0.0821-0.6449 ( 510 PWs) bands (ev): 1964 1965 -4.4826 -2.6903 1.7169 2.6388 5.7852 9.7176 12.0301 13.2281 1966 13.7949 1967 1968 k = 0.3577-0.0830-0.3517 ( 521 PWs) bands (ev): 1969 1970 -5.1601 -2.4248 2.6057 4.5044 5.5594 9.0768 10.7046 11.6744 1971 13.4961 1972 1973 k = 0.3537 0.1925-0.1594 ( 519 PWs) bands (ev): 1974 1975 -5.9450 -0.9095 2.6883 3.9135 5.1354 9.7658 11.5340 11.6956 1976 13.5902 1977 1978 k = 0.3517 0.1916 0.1338 ( 522 PWs) bands (ev): 1979 1980 -6.1788 -1.7781 5.4718 5.6275 6.7014 8.1615 8.4791 9.3463 1981 15.2940 1982 1983 k = 0.3576 0.1942-0.7459 ( 520 PWs) bands (ev): 1984 1985 -5.2394 -2.2360 1.9600 4.4314 5.7512 9.8624 9.9979 12.7416 1986 14.8349 1987 1988 k = 0.3557 0.1933-0.4527 ( 510 PWs) bands (ev): 1989 1990 -4.7463 -2.1244 1.6616 3.3936 3.8889 9.3658 12.5414 14.0663 1991 14.3987 1992 1993 k = 0.3597-0.6364 0.1435 ( 510 PWs) bands (ev): 1994 1995 -4.4763 -2.6863 1.7175 2.6275 5.7616 9.6993 12.0592 13.2107 1996 13.7932 1997 1998 k = 0.3577-0.6373 0.4368 ( 520 PWs) bands (ev): 1999 2000 -5.2266 -2.2448 1.9499 4.4291 5.7417 9.8331 10.0182 12.7678 2001 14.8410 2002 2003 k = 0.3636-0.6347-0.4430 ( 520 PWs) bands (ev): 2004 2005 -5.1771 -2.3012 1.9345 4.4114 5.7691 9.7382 10.0580 12.8197 2006 14.9740 2007 2008 k = 0.3617-0.6356-0.1497 ( 510 PWs) bands (ev): 2009 2010 -4.3671 -2.8157 1.7063 2.6194 5.8421 9.5697 12.2767 13.1398 2011 13.5795 2012 2013 k = 0.3577-0.3601 0.0425 ( 521 PWs) bands (ev): 2014 2015 -5.1410 -2.4535 2.6338 4.5002 5.5440 9.0660 10.6941 11.6286 2016 13.4985 2017 2018 k = 0.3557-0.3610 0.3358 ( 510 PWs) bands (ev): 2019 2020 -4.7109 -2.1811 1.6892 3.3751 3.8891 9.3902 12.5319 14.0181 2021 14.4074 2022 2023 k = 0.3616-0.3584-0.5440 ( 510 PWs) bands (ev): 2024 2025 -4.3406 -2.8550 1.7082 2.6219 5.8801 9.5351 12.3020 13.1417 2026 13.5581 2027 2028 k = 0.3597-0.3593-0.2507 ( 520 PWs) bands (ev): 2029 2030 -4.6405 -3.4791 4.1318 4.4385 5.9651 8.8157 9.3146 9.8968 2031 15.2988 2032 2033 the Fermi energy is 7.8242 ev 2034 2035! total energy = -25.49879101 Ry 2036 Harris-Foulkes estimate = -25.49879102 Ry 2037 estimated scf accuracy < 0.00000002 Ry 2038 2039 convergence has been achieved in 5 iterations 2040 2041 Forces acting on atoms (cartesian axes, Ry/au): 2042 2043 atom 1 type 1 force = 0.00319110 -0.00281932 -0.00293349 2044 atom 2 type 1 force = -0.00319110 0.00281932 0.00293349 2045 2046 Total force = 0.007313 Total SCF correction = 0.000105 2047 2048 2049 Computing stress (Cartesian axis) and pressure 2050 2051 total stress (Ry/bohr**3) (kbar) P= -12.06 2052 -0.00008557 -0.00004643 -0.00003211 -12.59 -6.83 -4.72 2053 -0.00004643 -0.00007551 0.00001107 -6.83 -11.11 1.63 2054 -0.00003211 0.00001107 -0.00008492 -4.72 1.63 -12.49 2055 2056 2057 Entering Dynamics; it = 7 time = 0.04356 pico-seconds 2058 2059 new lattice vectors (alat unit) : 2060 1.060764688 0.007355942 0.004859131 2061 0.561823496 0.909144634 0.003818901 2062 0.561581405 0.316968820 0.854328069 2063 new unit-cell volume = 281.6429 (a.u.)^3 2064 new positions in cryst coord 2065As 0.267150922 0.275253315 0.277070148 2066As -0.267150922 -0.275253315 -0.277070148 2067 new positions in cart coord (alat unit) 2068As 0.593625487 0.340032818 0.239058091 2069As -0.593625487 -0.340032818 -0.239058091 2070 2071 Ekin = 0.00762309 Ry T = 967.9 K Etot = -25.49116792 2072 new unit-cell volume = 281.64290 a.u.^3 ( 41.73517 Ang^3 ) 2073 density = 5.96017 g/cm^3 2074 2075CELL_PARAMETERS (alat= 7.01033623) 2076 1.060764688 0.007355942 0.004859131 2077 0.561823496 0.909144634 0.003818901 2078 0.561581405 0.316968820 0.854328069 2079 2080ATOMIC_POSITIONS (crystal) 2081As 0.267150922 0.275253315 0.277070148 2082As -0.267150922 -0.275253315 -0.277070148 2083 2084 2085 2086 Writing output data file pwscf.save 2087 NEW-OLD atomic charge density approx. for the potential 2088 extrapolated charge 10.00731, renormalised to 10.00000 2089 2090 total cpu time spent up to now is 25.8 secs 2091 2092 per-process dynamical memory: 5.4 Mb 2093 2094 Self-consistent Calculation 2095 2096 iteration # 1 ecut= 25.00 Ry beta= 0.70 2097 Davidson diagonalization with overlap 2098 ethr = 1.00E-06, avg # of iterations = 3.7 2099 2100 Threshold (ethr) on eigenvalues was too large: 2101 Diagonalizing with lowered threshold 2102 2103 Davidson diagonalization with overlap 2104 ethr = 5.09E-08, avg # of iterations = 1.1 2105 2106 total cpu time spent up to now is 27.0 secs 2107 2108 total energy = -25.49894385 Ry 2109 Harris-Foulkes estimate = -25.50309984 Ry 2110 estimated scf accuracy < 0.00000508 Ry 2111 2112 iteration # 2 ecut= 25.00 Ry beta= 0.70 2113 Davidson diagonalization with overlap 2114 ethr = 5.08E-08, avg # of iterations = 2.0 2115 2116 total cpu time spent up to now is 27.4 secs 2117 2118 total energy = -25.49894507 Ry 2119 Harris-Foulkes estimate = -25.49894534 Ry 2120 estimated scf accuracy < 0.00000059 Ry 2121 2122 iteration # 3 ecut= 25.00 Ry beta= 0.70 2123 Davidson diagonalization with overlap 2124 ethr = 5.89E-09, avg # of iterations = 1.9 2125 2126 total cpu time spent up to now is 27.8 secs 2127 2128 End of self-consistent calculation 2129 2130 k = 0.1172 0.0649 0.0452 ( 531 PWs) bands (ev): 2131 2132 -7.2720 1.3527 5.3058 5.3882 6.1725 9.5473 10.0654 10.2950 2133 14.2703 2134 2135 k = 0.1158 0.0645 0.3389 ( 522 PWs) bands (ev): 2136 2137 -6.2965 -1.1264 3.7554 5.3088 7.7120 7.9505 8.9093 11.4099 2138 13.6993 2139 2140 k = 0.1199 0.0657-0.5421 ( 520 PWs) bands (ev): 2141 2142 -4.8719 -3.3279 4.3150 4.4788 5.9592 8.9180 9.4443 10.0130 2143 15.1441 2144 2145 k = 0.1185 0.0653-0.2484 ( 525 PWs) bands (ev): 2146 2147 -6.7043 -0.1440 4.4767 4.9668 6.4227 9.0460 9.7689 11.1230 2148 13.2352 2149 2150 k = 0.1157 0.3412-0.0563 ( 522 PWs) bands (ev): 2151 2152 -6.2886 -1.1224 3.7290 5.3185 7.6991 7.9381 8.8747 11.4488 2153 13.6560 2154 2155 k = 0.1144 0.3408 0.2373 ( 519 PWs) bands (ev): 2156 2157 -5.9350 -0.9693 2.7451 3.8462 5.1439 9.9738 11.5526 11.6458 2158 13.3630 2159 2160 k = 0.1184 0.3420-0.6437 ( 510 PWs) bands (ev): 2161 2162 -4.4142 -2.8403 1.7046 2.6837 5.9770 9.5904 12.1697 13.2729 2163 13.5736 2164 2165 k = 0.1171 0.3416-0.3500 ( 521 PWs) bands (ev): 2166 2167 -5.2272 -2.4165 2.5172 4.6062 5.7894 9.0959 10.7678 11.8922 2168 13.3055 2169 2170 k = 0.1201-0.4877 0.2483 ( 520 PWs) bands (ev): 2171 2172 -4.8241 -3.3708 4.2957 4.4756 5.9464 8.9002 9.4166 10.0174 2173 15.1626 2174 2175 k = 0.1187-0.4881 0.5420 ( 510 PWs) bands (ev): 2176 2177 -4.3859 -2.8721 1.7090 2.6745 5.9911 9.5390 12.2220 13.2760 2178 13.5448 2179 2180 k = 0.1228-0.4869-0.3390 ( 510 PWs) bands (ev): 2181 2182 -4.6407 -2.3555 1.8033 3.3051 3.9237 9.5516 12.5260 13.8116 2183 14.4156 2184 2185 k = 0.1214-0.4873-0.0453 ( 521 PWs) bands (ev): 2186 2187 -5.1804 -2.4948 2.6222 4.5434 5.7630 9.0686 10.7423 11.7644 2188 13.3744 2189 2190 k = 0.1186-0.2114 0.1468 ( 525 PWs) bands (ev): 2191 2192 -6.6987 -0.1540 4.4663 4.9938 6.3952 9.0639 9.7740 11.1012 2193 13.1952 2194 2195 k = 0.1173-0.2118 0.4404 ( 521 PWs) bands (ev): 2196 2197 -5.2297 -2.4214 2.5116 4.6263 5.8094 9.0656 10.7924 11.9241 2198 13.2755 2199 2200 k = 0.1213-0.2106-0.4405 ( 521 PWs) bands (ev): 2201 2202 -5.2004 -2.4715 2.5911 4.5654 5.7978 9.0444 10.7699 11.8391 2203 13.3388 2204 2205 k = 0.1200-0.2110-0.1469 ( 525 PWs) bands (ev): 2206 2207 -6.6896 -0.1675 4.4876 5.0622 6.2142 9.0942 9.8936 11.0428 2208 13.0575 2209 2210 k = 0.3543-0.0812-0.0565 ( 522 PWs) bands (ev): 2211 2212 -6.2589 -1.1383 3.6333 5.3988 7.7675 7.8999 8.7273 11.4934 2213 13.4796 2214 2215 k = 0.3530-0.0816 0.2372 ( 519 PWs) bands (ev): 2216 2217 -5.9340 -0.9259 2.7100 3.8475 5.1308 9.7849 11.5200 11.6839 2218 13.5092 2219 2220 k = 0.3570-0.0804-0.6438 ( 510 PWs) bands (ev): 2221 2222 -4.4698 -2.7155 1.6940 2.6565 5.8095 9.6775 11.9832 13.1983 2223 13.7583 2224 2225 k = 0.3557-0.0808-0.3501 ( 521 PWs) bands (ev): 2226 2227 -5.1784 -2.4573 2.6185 4.5211 5.6300 9.1252 10.7347 11.6672 2228 13.4826 2229 2230 k = 0.3529 0.1951-0.1580 ( 519 PWs) bands (ev): 2231 2232 -5.9399 -0.9055 2.7015 3.8503 5.1247 9.7530 11.5042 11.6891 2233 13.5526 2234 2235 k = 0.3515 0.1947 0.1356 ( 522 PWs) bands (ev): 2236 2237 -6.1587 -1.7695 5.4078 5.6207 6.6450 8.1291 8.4132 9.3013 2238 15.3015 2239 2240 k = 0.3556 0.1959-0.7453 ( 520 PWs) bands (ev): 2241 2242 -5.2133 -2.2455 1.9581 4.3801 5.7030 9.8185 9.9479 12.7139 2243 14.8826 2244 2245 k = 0.3542 0.1955-0.4517 ( 510 PWs) bands (ev): 2246 2247 -4.7485 -2.1189 1.6606 3.3303 3.9130 9.3673 12.5492 14.0270 2248 14.3873 2249 2250 k = 0.3572-0.6339 0.1467 ( 510 PWs) bands (ev): 2251 2252 -4.4662 -2.7114 1.6961 2.6468 5.7934 9.6607 12.0079 13.1796 2253 13.7607 2254 2255 k = 0.3559-0.6343 0.4403 ( 520 PWs) bands (ev): 2256 2257 -5.2021 -2.2537 1.9464 4.3820 5.6946 9.7941 9.9665 12.7403 2258 14.8797 2259 2260 k = 0.3599-0.6330-0.4407 ( 520 PWs) bands (ev): 2261 2262 -5.1649 -2.3107 1.9033 4.4214 5.7506 9.7144 10.0259 12.7770 2263 14.8874 2264 2265 k = 0.3586-0.6335-0.1470 ( 510 PWs) bands (ev): 2266 2267 -4.3792 -2.8343 1.7096 2.6345 5.8723 9.5541 12.2417 13.1852 2268 13.5831 2269 2270 k = 0.3558-0.3575 0.0451 ( 521 PWs) bands (ev): 2271 2272 -5.1608 -2.4857 2.6441 4.5194 5.6149 9.1196 10.7326 11.6229 2273 13.4877 2274 2275 k = 0.3544-0.3580 0.3388 ( 510 PWs) bands (ev): 2276 2277 -4.7146 -2.1753 1.6861 3.3183 3.9093 9.3910 12.5432 13.9820 2278 14.4045 2279 2280 k = 0.3585-0.3567-0.5422 ( 510 PWs) bands (ev): 2281 2282 -4.3539 -2.8706 1.7115 2.6352 5.9019 9.5188 12.2697 13.1987 2283 13.5635 2284 2285 k = 0.3571-0.3571-0.2486 ( 520 PWs) bands (ev): 2286 2287 -4.6717 -3.5142 4.1949 4.4769 5.9785 8.8710 9.3382 9.9884 2288 15.2794 2289 2290 the Fermi energy is 7.8458 ev 2291 2292! total energy = -25.49894517 Ry 2293 Harris-Foulkes estimate = -25.49894518 Ry 2294 estimated scf accuracy < 0.00000003 Ry 2295 2296 convergence has been achieved in 3 iterations 2297 2298 Forces acting on atoms (cartesian axes, Ry/au): 2299 2300 atom 1 type 1 force = 0.00323053 -0.00298253 -0.00284251 2301 atom 2 type 1 force = -0.00323053 0.00298253 0.00284251 2302 2303 Total force = 0.007404 Total SCF correction = 0.000098 2304 2305 2306 Computing stress (Cartesian axis) and pressure 2307 2308 total stress (Ry/bohr**3) (kbar) P= -14.26 2309 -0.00010559 -0.00001886 -0.00000710 -15.53 -2.77 -1.04 2310 -0.00001886 -0.00008825 -0.00000124 -2.77 -12.98 -0.18 2311 -0.00000710 -0.00000124 -0.00009699 -1.04 -0.18 -14.27 2312 2313 2314 Entering Dynamics; it = 8 time = 0.05082 pico-seconds 2315 2316 new lattice vectors (alat unit) : 2317 1.058114838 0.007077124 0.004744584 2318 0.560920968 0.905867499 0.003733982 2319 0.560746987 0.315999545 0.850283893 2320 new unit-cell volume = 278.6591 (a.u.)^3 2321 new positions in cryst coord 2322As 0.267766558 0.275028022 0.276720458 2323As -0.267766558 -0.275028022 -0.276720458 2324 new positions in cart coord (alat unit) 2325As 0.592766915 0.338477502 0.237588339 2326As -0.592766915 -0.338477502 -0.237588339 2327 2328 Ekin = 0.00042244 Ry T = 831.8 K Etot = -25.49852273 2329 new unit-cell volume = 278.65913 a.u.^3 ( 41.29302 Ang^3 ) 2330 density = 6.02399 g/cm^3 2331 2332CELL_PARAMETERS (alat= 7.01033623) 2333 1.058114838 0.007077124 0.004744584 2334 0.560920968 0.905867499 0.003733982 2335 0.560746987 0.315999545 0.850283893 2336 2337ATOMIC_POSITIONS (crystal) 2338As 0.267766558 0.275028022 0.276720458 2339As -0.267766558 -0.275028022 -0.276720458 2340 2341 2342 2343 Writing output data file pwscf.save 2344 NEW-OLD atomic charge density approx. for the potential 2345 extrapolated charge 9.89293, renormalised to 10.00000 2346 2347 total cpu time spent up to now is 28.3 secs 2348 2349 per-process dynamical memory: 5.4 Mb 2350 2351 Self-consistent Calculation 2352 2353 iteration # 1 ecut= 25.00 Ry beta= 0.70 2354 Davidson diagonalization with overlap 2355 ethr = 1.00E-06, avg # of iterations = 3.0 2356 2357 total cpu time spent up to now is 29.0 secs 2358 2359 total energy = -25.49908279 Ry 2360 Harris-Foulkes estimate = -25.43784473 Ry 2361 estimated scf accuracy < 0.00005602 Ry 2362 2363 iteration # 2 ecut= 25.00 Ry beta= 0.70 2364 Davidson diagonalization with overlap 2365 ethr = 5.60E-07, avg # of iterations = 3.0 2366 2367 total cpu time spent up to now is 29.6 secs 2368 2369 total energy = -25.49917704 Ry 2370 Harris-Foulkes estimate = -25.49919880 Ry 2371 estimated scf accuracy < 0.00005351 Ry 2372 2373 iteration # 3 ecut= 25.00 Ry beta= 0.70 2374 Davidson diagonalization with overlap 2375 ethr = 5.35E-07, avg # of iterations = 1.0 2376 2377 total cpu time spent up to now is 30.0 secs 2378 2379 total energy = -25.49917708 Ry 2380 Harris-Foulkes estimate = -25.49918044 Ry 2381 estimated scf accuracy < 0.00000937 Ry 2382 2383 iteration # 4 ecut= 25.00 Ry beta= 0.70 2384 Davidson diagonalization with overlap 2385 ethr = 9.37E-08, avg # of iterations = 1.0 2386 2387 total cpu time spent up to now is 30.4 secs 2388 2389 total energy = -25.49917619 Ry 2390 Harris-Foulkes estimate = -25.49917754 Ry 2391 estimated scf accuracy < 0.00000236 Ry 2392 2393 iteration # 5 ecut= 25.00 Ry beta= 0.70 2394 Davidson diagonalization with overlap 2395 ethr = 2.36E-08, avg # of iterations = 2.6 2396 2397 total cpu time spent up to now is 30.8 secs 2398 2399 End of self-consistent calculation 2400 2401 k = 0.1175 0.0650 0.0453 ( 531 PWs) bands (ev): 2402 2403 -7.2243 1.5249 5.4303 5.5069 6.3157 9.7024 10.2318 10.4387 2404 14.4157 2405 2406 k = 0.1162 0.0646 0.3404 ( 522 PWs) bands (ev): 2407 2408 -6.2359 -0.9959 3.8378 5.4229 7.8643 8.1105 9.0448 11.5926 2409 13.8337 2410 2411 k = 0.1201 0.0658-0.5447 ( 520 PWs) bands (ev): 2412 2413 -4.7830 -3.2433 4.4124 4.5748 6.0890 9.0729 9.5832 10.1610 2414 15.2933 2415 2416 k = 0.1188 0.0654-0.2497 ( 525 PWs) bands (ev): 2417 2418 -6.6486 0.0034 4.5821 5.0847 6.5407 9.2094 9.9160 11.2857 2419 13.3715 2420 2421 k = 0.1161 0.3423-0.0568 ( 522 PWs) bands (ev): 2422 2423 -6.2301 -0.9967 3.8150 5.4387 7.8621 8.1037 9.0177 11.6276 2424 13.7959 2425 2426 k = 0.1148 0.3419 0.2383 ( 519 PWs) bands (ev): 2427 2428 -5.8727 -0.8288 2.8235 3.9479 5.2611 10.0978 11.7516 11.8274 2429 13.5511 2430 2431 k = 0.1187 0.3431-0.6468 ( 510 PWs) bands (ev): 2432 2433 -4.3279 -2.7290 1.7744 2.7602 6.0958 9.7575 12.3225 13.4568 2434 13.7511 2435 2436 k = 0.1174 0.3427-0.3518 ( 521 PWs) bands (ev): 2437 2438 -5.1508 -2.3113 2.6038 4.7125 5.9029 9.2425 10.9526 12.0557 2439 13.4561 2440 2441 k = 0.1203-0.4895 0.2496 ( 520 PWs) bands (ev): 2442 2443 -4.7431 -3.2851 4.3972 4.5795 6.0843 9.0654 9.5641 10.1685 2444 15.3039 2445 2446 k = 0.1190-0.4899 0.5446 ( 510 PWs) bands (ev): 2447 2448 -4.3043 -2.7583 1.7807 2.7523 6.1095 9.7165 12.3721 13.4639 2449 13.7285 2450 2451 k = 0.1229-0.4887-0.3405 ( 510 PWs) bands (ev): 2452 2453 -4.5636 -2.2321 1.8778 3.4014 4.0225 9.6545 12.7156 14.0168 2454 14.6323 2455 2456 k = 0.1216-0.4891-0.0454 ( 521 PWs) bands (ev): 2457 2458 -5.1104 -2.3807 2.6978 4.6557 5.8809 9.2204 10.9323 11.9410 2459 13.5242 2460 2461 k = 0.1189-0.2122 0.1475 ( 525 PWs) bands (ev): 2462 2463 -6.6444 -0.0087 4.5816 5.1059 6.5165 9.2257 9.9279 11.2669 2464 13.3358 2465 2466 k = 0.1176-0.2126 0.4425 ( 521 PWs) bands (ev): 2467 2468 -5.1524 -2.3134 2.5964 4.7274 5.9189 9.2162 10.9696 12.0830 2469 13.4304 2470 2471 k = 0.1215-0.2114-0.4426 ( 521 PWs) bands (ev): 2472 2473 -5.1259 -2.3581 2.6685 4.6717 5.9096 9.1939 10.9452 12.0055 2474 13.4873 2475 2476 k = 0.1202-0.2118-0.1476 ( 525 PWs) bands (ev): 2477 2478 -6.6361 -0.0187 4.5960 5.1705 6.3517 9.2491 10.0362 11.2159 2479 13.2106 2480 2481 k = 0.3552-0.0817-0.0569 ( 522 PWs) bands (ev): 2482 2483 -6.2026 -1.0103 3.7289 5.5082 7.9208 8.0698 8.8846 11.6636 2484 13.6358 2485 2486 k = 0.3539-0.0821 0.2382 ( 519 PWs) bands (ev): 2487 2488 -5.8711 -0.7912 2.7924 3.9506 5.2480 9.9277 11.7220 11.8597 2489 13.6821 2490 2491 k = 0.3578-0.0809-0.6469 ( 510 PWs) bands (ev): 2492 2493 -4.3774 -2.6159 1.7643 2.7348 5.9414 9.8349 12.1585 13.3939 2494 13.9154 2495 2496 k = 0.3565-0.0813-0.3519 ( 521 PWs) bands (ev): 2497 2498 -5.1057 -2.3476 2.6942 4.6354 5.7573 9.2640 10.9187 11.8505 2499 13.6181 2500 2501 k = 0.3538 0.1955-0.1590 ( 519 PWs) bands (ev): 2502 2503 -5.8761 -0.7728 2.7883 3.9458 5.2447 9.8981 11.7141 11.8661 2504 13.7215 2505 2506 k = 0.3525 0.1951 0.1360 ( 522 PWs) bands (ev): 2507 2508 -6.1001 -1.6667 5.5368 5.7314 6.8202 8.2819 8.5364 9.4849 2509 15.4610 2510 2511 k = 0.3564 0.1963-0.7491 ( 520 PWs) bands (ev): 2512 2513 -5.1390 -2.1379 2.0312 4.4816 5.8343 9.9750 10.1378 12.9181 2514 15.0415 2515 2516 k = 0.3551 0.1959-0.4540 ( 510 PWs) bands (ev): 2517 2518 -4.6580 -2.0177 1.7468 3.4179 4.0142 9.4881 12.7356 14.2087 2519 14.6079 2520 2521 k = 0.3580-0.6363 0.1474 ( 510 PWs) bands (ev): 2522 2523 -4.3749 -2.6142 1.7674 2.7282 5.9311 9.8248 12.1764 13.3789 2524 13.9182 2525 2526 k = 0.3567-0.6366 0.4424 ( 520 PWs) bands (ev): 2527 2528 -5.1300 -2.1466 2.0180 4.4899 5.8324 9.9562 10.1552 12.9377 2529 15.0289 2530 2531 k = 0.3606-0.6355-0.4427 ( 520 PWs) bands (ev): 2532 2533 -5.0960 -2.1980 1.9800 4.5240 5.8820 9.8814 10.2132 12.9686 2534 15.0393 2535 2536 k = 0.3593-0.6359-0.1477 ( 510 PWs) bands (ev): 2537 2538 -4.2951 -2.7266 1.7794 2.7172 6.0022 9.7295 12.3830 13.3800 2539 13.7627 2540 2541 k = 0.3566-0.3590 0.0453 ( 521 PWs) bands (ev): 2542 2543 -5.0917 -2.3725 2.7161 4.6346 5.7446 9.2639 10.9233 11.8136 2544 13.6278 2545 2546 k = 0.3553-0.3594 0.3403 ( 510 PWs) bands (ev): 2547 2548 -4.6292 -2.0702 1.7707 3.4153 4.0076 9.5119 12.7309 14.1713 2549 14.6258 2550 2551 k = 0.3592-0.3582-0.5448 ( 510 PWs) bands (ev): 2552 2553 -4.2736 -2.7580 1.7824 2.7164 6.0255 9.6986 12.4150 13.3945 2554 13.7466 2555 2556 k = 0.3579-0.3586-0.2498 ( 520 PWs) bands (ev): 2557 2558 -4.6049 -3.4128 4.3017 4.5801 6.1129 9.0379 9.4919 10.1372 2559 15.4120 2560 2561 the Fermi energy is 8.0214 ev 2562 2563! total energy = -25.49917682 Ry 2564 Harris-Foulkes estimate = -25.49917684 Ry 2565 estimated scf accuracy < 0.00000004 Ry 2566 2567 convergence has been achieved in 5 iterations 2568 2569 Forces acting on atoms (cartesian axes, Ry/au): 2570 2571 atom 1 type 1 force = 0.00115013 -0.00383627 -0.00359303 2572 atom 2 type 1 force = -0.00115013 0.00383627 0.00359303 2573 2574 Total force = 0.007609 Total SCF correction = 0.000140 2575 2576 2577 Computing stress (Cartesian axis) and pressure 2578 2579 total stress (Ry/bohr**3) (kbar) P= -5.43 2580 -0.00005401 -0.00002553 -0.00001359 -7.94 -3.76 -2.00 2581 -0.00002553 -0.00002961 -0.00000772 -3.76 -4.36 -1.14 2582 -0.00001359 -0.00000772 -0.00002716 -2.00 -1.14 -4.00 2583 2584 2585 Entering Dynamics; it = 9 time = 0.05808 pico-seconds 2586 2587 new lattice vectors (alat unit) : 2588 1.057433776 0.006432953 0.004431447 2589 0.559363779 0.902049560 0.003454045 2590 0.559307405 0.314638941 0.845794051 2591 new unit-cell volume = 276.0070 (a.u.)^3 2592 new positions in cryst coord 2593As 0.268414294 0.274641940 0.276128640 2594As -0.268414294 -0.274641940 -0.276128640 2595 new positions in cart coord (alat unit) 2596As 0.591895887 0.336348160 0.235686050 2597As -0.591895887 -0.336348160 -0.235686050 2598 2599 Ekin = 0.00056790 Ry T = 730.3 K Etot = -25.49860892 2600 new unit-cell volume = 276.00701 a.u.^3 ( 40.90002 Ang^3 ) 2601 density = 6.08187 g/cm^3 2602 2603CELL_PARAMETERS (alat= 7.01033623) 2604 1.057433776 0.006432953 0.004431447 2605 0.559363779 0.902049560 0.003454045 2606 0.559307405 0.314638941 0.845794051 2607 2608ATOMIC_POSITIONS (crystal) 2609As 0.268414294 0.274641940 0.276128640 2610As -0.268414294 -0.274641940 -0.276128640 2611 2612 2613 2614 Writing output data file pwscf.save 2615 NEW-OLD atomic charge density approx. for the potential 2616 extrapolated charge 9.90392, renormalised to 10.00000 2617 2618 total cpu time spent up to now is 31.3 secs 2619 2620 per-process dynamical memory: 5.4 Mb 2621 2622 Self-consistent Calculation 2623 2624 iteration # 1 ecut= 25.00 Ry beta= 0.70 2625 Davidson diagonalization with overlap 2626 ethr = 1.00E-06, avg # of iterations = 3.3 2627 2628 total cpu time spent up to now is 32.0 secs 2629 2630 total energy = -25.49918745 Ry 2631 Harris-Foulkes estimate = -25.44374920 Ry 2632 estimated scf accuracy < 0.00004215 Ry 2633 2634 iteration # 2 ecut= 25.00 Ry beta= 0.70 2635 Davidson diagonalization with overlap 2636 ethr = 4.21E-07, avg # of iterations = 3.0 2637 2638 total cpu time spent up to now is 32.6 secs 2639 2640 total energy = -25.49926005 Ry 2641 Harris-Foulkes estimate = -25.49927680 Ry 2642 estimated scf accuracy < 0.00004153 Ry 2643 2644 iteration # 3 ecut= 25.00 Ry beta= 0.70 2645 Davidson diagonalization with overlap 2646 ethr = 4.15E-07, avg # of iterations = 1.0 2647 2648 total cpu time spent up to now is 33.0 secs 2649 2650 total energy = -25.49926002 Ry 2651 Harris-Foulkes estimate = -25.49926268 Ry 2652 estimated scf accuracy < 0.00000742 Ry 2653 2654 iteration # 4 ecut= 25.00 Ry beta= 0.70 2655 Davidson diagonalization with overlap 2656 ethr = 7.42E-08, avg # of iterations = 1.0 2657 2658 total cpu time spent up to now is 33.4 secs 2659 2660 total energy = -25.49925929 Ry 2661 Harris-Foulkes estimate = -25.49926037 Ry 2662 estimated scf accuracy < 0.00000186 Ry 2663 2664 iteration # 5 ecut= 25.00 Ry beta= 0.70 2665 Davidson diagonalization with overlap 2666 ethr = 1.86E-08, avg # of iterations = 2.6 2667 2668 total cpu time spent up to now is 33.9 secs 2669 2670 End of self-consistent calculation 2671 2672 k = 0.1176 0.0655 0.0457 ( 531 PWs) bands (ev): 2673 2674 -7.1772 1.6777 5.5295 5.6351 6.4459 9.8515 10.3798 10.5753 2675 14.5247 2676 2677 k = 0.1164 0.0651 0.3422 ( 522 PWs) bands (ev): 2678 2679 -6.1739 -0.8767 3.9136 5.5312 7.9950 8.2490 9.1504 11.7482 2680 13.9512 2681 2682 k = 0.1201 0.0662-0.5474 ( 520 PWs) bands (ev): 2683 2684 -4.6925 -3.1643 4.4962 4.6615 6.1994 9.2088 9.6923 10.2808 2685 15.4437 2686 2687 k = 0.1189 0.0658-0.2509 ( 525 PWs) bands (ev): 2688 2689 -6.5946 0.1432 4.6732 5.1972 6.6409 9.3470 10.0560 11.4330 2690 13.4865 2691 2692 k = 0.1164 0.3438-0.0570 ( 522 PWs) bands (ev): 2693 2694 -6.1704 -0.8828 3.8959 5.5526 8.0041 8.2482 9.1328 11.7756 2695 13.9207 2696 2697 k = 0.1151 0.3434 0.2395 ( 519 PWs) bands (ev): 2698 2699 -5.8070 -0.7103 2.8932 4.0567 5.3560 10.2048 11.9259 11.9798 2700 13.7098 2701 2702 k = 0.1188 0.3445-0.6501 ( 510 PWs) bands (ev): 2703 2704 -4.2376 -2.6264 1.8384 2.8208 6.1822 9.8973 12.4674 13.6317 2705 13.9130 2706 2707 k = 0.1176 0.3442-0.3536 ( 521 PWs) bands (ev): 2708 2709 -5.0759 -2.2074 2.6874 4.7944 6.0051 9.3467 11.0975 12.2076 2710 13.5897 2711 2712 k = 0.1201-0.4912 0.2511 ( 520 PWs) bands (ev): 2713 2714 -4.6632 -3.2022 4.4848 4.6744 6.2039 9.2116 9.6844 10.2900 2715 15.4467 2716 2717 k = 0.1189-0.4916 0.5476 ( 510 PWs) bands (ev): 2718 2719 -4.2201 -2.6518 1.8462 2.8151 6.1947 9.8704 12.5126 13.6405 2720 13.8976 2721 2722 k = 0.1226-0.4905-0.3420 ( 510 PWs) bands (ev): 2723 2724 -4.4860 -2.1206 1.9351 3.5064 4.0966 9.7503 12.8828 14.2042 2725 14.8457 2726 2727 k = 0.1214-0.4908-0.0455 ( 521 PWs) bands (ev): 2728 2729 -5.0421 -2.2757 2.7669 4.7579 5.9818 9.3527 11.1148 12.1009 2730 13.6640 2731 2732 k = 0.1189-0.2129 0.1484 ( 525 PWs) bands (ev): 2733 2734 -6.5920 0.1299 4.6826 5.2117 6.6202 9.3607 10.0737 11.4197 2735 13.4576 2736 2737 k = 0.1176-0.2132 0.4449 ( 521 PWs) bands (ev): 2738 2739 -5.0768 -2.2064 2.6787 4.8027 6.0172 9.3264 11.1050 12.2298 2740 13.5689 2741 2742 k = 0.1214-0.2121-0.4447 ( 521 PWs) bands (ev): 2743 2744 -5.0521 -2.2558 2.7415 4.7672 6.0032 9.3266 11.1118 12.1500 2745 13.6280 2746 2747 k = 0.1201-0.2125-0.1482 ( 525 PWs) bands (ev): 2748 2749 -6.5847 0.1038 4.7166 5.2598 6.4991 9.3938 10.1729 11.3648 2750 13.3478 2751 2752 k = 0.3554-0.0816-0.0569 ( 522 PWs) bands (ev): 2753 2754 -6.1521 -0.9014 3.8229 5.6280 8.0656 8.2331 9.0277 11.8380 2755 13.7892 2756 2757 k = 0.3541-0.0819 0.2397 ( 519 PWs) bands (ev): 2758 2759 -5.8109 -0.6676 2.8754 4.0396 5.3481 10.0684 11.9016 12.0281 2760 13.8302 2761 2762 k = 0.3578-0.0808-0.6499 ( 510 PWs) bands (ev): 2763 2764 -4.2862 -2.5295 1.8261 2.8108 6.0731 9.9746 12.3179 13.5629 2765 14.0369 2766 2767 k = 0.3566-0.0812-0.3534 ( 521 PWs) bands (ev): 2768 2769 -5.0409 -2.2538 2.7739 4.7421 5.8950 9.3997 11.0938 12.0242 2770 13.7382 2771 2772 k = 0.3541 0.1967-0.1596 ( 519 PWs) bands (ev): 2773 2774 -5.8145 -0.6529 2.8762 4.0273 5.3478 10.0428 11.9038 12.0334 2775 13.8628 2776 2777 k = 0.3529 0.1964 0.1370 ( 522 PWs) bands (ev): 2778 2779 -6.0391 -1.5804 5.6523 5.8435 6.9832 8.4186 8.6367 9.6442 2780 15.6086 2781 2782 k = 0.3566 0.1975-0.7526 ( 520 PWs) bands (ev): 2783 2784 -5.0602 -2.0492 2.1034 4.5727 5.9467 10.1056 10.3133 13.1055 2785 15.1968 2786 2787 k = 0.3553 0.1971-0.4561 ( 510 PWs) bands (ev): 2788 2789 -4.5725 -1.9204 1.8236 3.4911 4.1093 9.6092 12.9035 14.3541 2790 14.7975 2791 2792 k = 0.3579-0.6382 0.1485 ( 510 PWs) bands (ev): 2793 2794 -4.2846 -2.5308 1.8299 2.8074 6.0688 9.9722 12.3276 13.5525 2795 14.0394 2796 2797 k = 0.3567-0.6386 0.4451 ( 520 PWs) bands (ev): 2798 2799 -5.0539 -2.0582 2.0896 4.5872 5.9523 10.0925 10.3292 13.1166 2800 15.1759 2801 2802 k = 0.3604-0.6375-0.4445 ( 520 PWs) bands (ev): 2803 2804 -5.0273 -2.1007 2.0471 4.6303 5.9972 10.0330 10.3850 13.1469 2805 15.1444 2806 2807 k = 0.3591-0.6379-0.1480 ( 510 PWs) bands (ev): 2808 2809 -4.2195 -2.6275 1.8477 2.7948 6.1292 9.8842 12.5102 13.5722 2810 13.9308 2811 2812 k = 0.3566-0.3599 0.0458 ( 521 PWs) bands (ev): 2813 2814 -5.0318 -2.2728 2.7906 4.7414 5.8857 9.4052 11.1045 11.9982 2815 13.7524 2816 2817 k = 0.3554-0.3603 0.3424 ( 510 PWs) bands (ev): 2818 2819 -4.5515 -1.9651 1.8447 3.4982 4.1009 9.6320 12.9009 14.3271 2820 14.8137 2821 2822 k = 0.3591-0.3592-0.5472 ( 510 PWs) bands (ev): 2823 2824 -4.2035 -2.6518 1.8516 2.7928 6.1457 9.8600 12.5455 13.5880 2825 13.9168 2826 2827 k = 0.3579-0.3595-0.2507 ( 520 PWs) bands (ev): 2828 2829 -4.5481 -3.3282 4.4186 4.6950 6.2378 9.2077 9.6345 10.2908 2830 15.5059 2831 2832 the Fermi energy is 8.1824 ev 2833 2834! total energy = -25.49925979 Ry 2835 Harris-Foulkes estimate = -25.49925983 Ry 2836 estimated scf accuracy < 0.00000006 Ry 2837 2838 convergence has been achieved in 5 iterations 2839 2840 Forces acting on atoms (cartesian axes, Ry/au): 2841 2842 atom 1 type 1 force = -0.00035549 -0.00427916 -0.00394839 2843 atom 2 type 1 force = 0.00035549 0.00427916 0.00394839 2844 2845 Total force = 0.008250 Total SCF correction = 0.000179 2846 2847 2848 Computing stress (Cartesian axis) and pressure 2849 2850 total stress (Ry/bohr**3) (kbar) P= 2.10 2851 -0.00001448 -0.00002809 -0.00001750 -2.13 -4.13 -2.57 2852 -0.00002809 0.00002303 -0.00001175 -4.13 3.39 -1.73 2853 -0.00001750 -0.00001175 0.00003435 -2.57 -1.73 5.05 2854 2855 2856 Entering Dynamics; it = 10 time = 0.06534 pico-seconds 2857 2858 new lattice vectors (alat unit) : 2859 1.056589272 0.005394202 0.003872636 2860 0.557382850 0.902352918 0.002915228 2861 0.557471963 0.313033636 0.847067653 2862 new unit-cell volume = 276.5936 (a.u.)^3 2863 new positions in cryst coord 2864As 0.269047334 0.274108944 0.275325555 2865As -0.269047334 -0.274108944 -0.275325555 2866 new positions in cart coord (alat unit) 2867As 0.590542429 0.334980460 0.235060384 2868As -0.590542429 -0.334980460 -0.235060384 2869 2870 Ekin = 0.00063993 Ry T = 651.6 K Etot = -25.49861986 2871 new unit-cell volume = 276.59356 a.u.^3 ( 40.98694 Ang^3 ) 2872 density = 6.06898 g/cm^3 2873 2874CELL_PARAMETERS (alat= 7.01033623) 2875 1.056589272 0.005394202 0.003872636 2876 0.557382850 0.902352918 0.002915228 2877 0.557471963 0.313033636 0.847067653 2878 2879ATOMIC_POSITIONS (crystal) 2880As 0.269047334 0.274108944 0.275325555 2881As -0.269047334 -0.274108944 -0.275325555 2882 2883 2884 2885 Writing output data file pwscf.save 2886 NEW-OLD atomic charge density approx. for the potential 2887 extrapolated charge 10.02121, renormalised to 10.00000 2888 2889 total cpu time spent up to now is 34.4 secs 2890 2891 per-process dynamical memory: 5.4 Mb 2892 2893 Self-consistent Calculation 2894 2895 iteration # 1 ecut= 25.00 Ry beta= 0.70 2896 Davidson diagonalization with overlap 2897 ethr = 1.00E-06, avg # of iterations = 3.1 2898 2899 Threshold (ethr) on eigenvalues was too large: 2900 Diagonalizing with lowered threshold 2901 2902 Davidson diagonalization with overlap 2903 ethr = 6.98E-08, avg # of iterations = 1.0 2904 2905 total cpu time spent up to now is 35.4 secs 2906 2907 total energy = -25.49937038 Ry 2908 Harris-Foulkes estimate = -25.51164246 Ry 2909 estimated scf accuracy < 0.00000696 Ry 2910 2911 iteration # 2 ecut= 25.00 Ry beta= 0.70 2912 Davidson diagonalization with overlap 2913 ethr = 6.96E-08, avg # of iterations = 2.0 2914 2915 total cpu time spent up to now is 35.9 secs 2916 2917 total energy = -25.49937474 Ry 2918 Harris-Foulkes estimate = -25.49937566 Ry 2919 estimated scf accuracy < 0.00000185 Ry 2920 2921 iteration # 3 ecut= 25.00 Ry beta= 0.70 2922 Davidson diagonalization with overlap 2923 ethr = 1.85E-08, avg # of iterations = 1.3 2924 2925 total cpu time spent up to now is 36.3 secs 2926 2927 total energy = -25.49937491 Ry 2928 Harris-Foulkes estimate = -25.49937496 Ry 2929 estimated scf accuracy < 0.00000011 Ry 2930 2931 iteration # 4 ecut= 25.00 Ry beta= 0.70 2932 Davidson diagonalization with overlap 2933 ethr = 1.13E-09, avg # of iterations = 1.8 2934 2935 total cpu time spent up to now is 36.7 secs 2936 2937 End of self-consistent calculation 2938 2939 k = 0.1178 0.0656 0.0458 ( 531 PWs) bands (ev): 2940 2941 -7.1758 1.6464 5.5196 5.5876 6.4216 9.8394 10.3690 10.5266 2942 14.4881 2943 2944 k = 0.1167 0.0653 0.3417 ( 522 PWs) bands (ev): 2945 2946 -6.1732 -0.9139 3.9096 5.5372 7.9659 8.2152 9.0840 11.7275 2947 13.9072 2948 2949 k = 0.1200 0.0662-0.5461 ( 520 PWs) bands (ev): 2950 2951 -4.6911 -3.1998 4.4952 4.6593 6.1716 9.1928 9.6422 10.2727 2952 15.4404 2953 2954 k = 0.1189 0.0659-0.2502 ( 525 PWs) bands (ev): 2955 2956 -6.5970 0.1041 4.6631 5.1887 6.6246 9.3142 10.0577 11.3902 2957 13.4388 2958 2959 k = 0.1168 0.3436-0.0563 ( 522 PWs) bands (ev): 2960 2961 -6.1694 -0.9178 3.8953 5.5515 7.9723 8.2130 9.0670 11.7443 2962 13.8807 2963 2964 k = 0.1157 0.3434 0.2397 ( 519 PWs) bands (ev): 2965 2966 -5.8042 -0.7322 2.8932 4.0159 5.3156 10.1699 11.8775 11.9424 2967 13.6597 2968 2969 k = 0.1189 0.3442-0.6482 ( 510 PWs) bands (ev): 2970 2971 -4.2396 -2.6480 1.8249 2.8096 6.1551 9.8493 12.4249 13.5988 2972 13.8851 2973 2974 k = 0.1178 0.3439-0.3522 ( 521 PWs) bands (ev): 2975 2976 -5.0813 -2.2365 2.6923 4.7644 5.9982 9.3198 11.0708 12.1624 2977 13.5765 2978 2979 k = 0.1199-0.4904 0.2499 ( 520 PWs) bands (ev): 2980 2981 -4.6667 -3.2275 4.4821 4.6663 6.1748 9.1930 9.6328 10.2745 2982 15.4490 2983 2984 k = 0.1188-0.4907 0.5459 ( 510 PWs) bands (ev): 2985 2986 -4.2247 -2.6688 1.8298 2.8058 6.1657 9.8290 12.4607 13.6027 2987 13.8676 2988 2989 k = 0.1221-0.4899-0.3420 ( 510 PWs) bands (ev): 2990 2991 -4.5013 -2.1052 1.8965 3.4706 4.0799 9.7317 12.8444 14.1557 2992 14.8002 2993 2994 k = 0.1210-0.4902-0.0460 ( 521 PWs) bands (ev): 2995 2996 -5.0511 -2.2916 2.7591 4.7316 5.9785 9.3128 11.0696 12.0715 2997 13.6261 2998 2999 k = 0.1188-0.2124 0.1479 ( 525 PWs) bands (ev): 3000 3001 -6.5951 0.0969 4.6668 5.2016 6.6034 9.3238 10.0716 11.3805 3002 13.4159 3003 3004 k = 0.1178-0.2127 0.4438 ( 521 PWs) bands (ev): 3005 3006 -5.0832 -2.2363 2.6869 4.7706 6.0126 9.3061 11.0760 12.1820 3007 13.5593 3008 3009 k = 0.1210-0.2118-0.4441 ( 521 PWs) bands (ev): 3010 3011 -5.0597 -2.2785 2.7403 4.7414 5.9991 9.2976 11.0716 12.1105 3012 13.5977 3013 3014 k = 0.1199-0.2121-0.1481 ( 525 PWs) bands (ev): 3015 3016 -6.5878 0.0806 4.6809 5.2438 6.5050 9.3531 10.1386 11.3343 3017 13.3236 3018 3019 k = 0.3555-0.0809-0.0565 ( 522 PWs) bands (ev): 3020 3021 -6.1523 -0.9244 3.8338 5.6027 8.0040 8.1904 8.9748 11.7978 3022 13.7712 3023 3024 k = 0.3545-0.0812 0.2394 ( 519 PWs) bands (ev): 3025 3026 -5.8081 -0.6965 2.8728 4.0137 5.3063 10.0587 11.8525 11.9721 3027 13.7584 3028 3029 k = 0.3577-0.0803-0.6484 ( 510 PWs) bands (ev): 3030 3031 -4.2817 -2.5667 1.8171 2.7991 6.0617 9.9151 12.3147 13.5459 3032 13.9870 3033 3034 k = 0.3566-0.0806-0.3525 ( 521 PWs) bands (ev): 3035 3036 -5.0485 -2.2720 2.7614 4.7148 5.9038 9.3583 11.0468 12.0035 3037 13.6892 3038 3039 k = 0.3545 0.1971-0.1586 ( 519 PWs) bands (ev): 3040 3041 -5.8098 -0.6869 2.8716 4.0076 5.3054 10.0358 11.8515 11.9759 3042 13.7833 3043 3044 k = 0.3534 0.1968 0.1374 ( 522 PWs) bands (ev): 3045 3046 -6.0257 -1.6057 5.6509 5.7940 6.9340 8.3846 8.5667 9.5787 3047 15.5866 3048 3049 k = 0.3567 0.1977-0.7505 ( 520 PWs) bands (ev): 3050 3051 -5.0441 -2.0884 2.0853 4.5603 5.9068 10.0450 10.2741 13.0630 3052 15.1486 3053 3054 k = 0.3556 0.1974-0.4545 ( 510 PWs) bands (ev): 3055 3056 -4.5732 -1.9471 1.8061 3.4753 4.0835 9.6194 12.8612 14.2886 3057 14.7650 3058 3059 k = 0.3576-0.6370 0.1476 ( 510 PWs) bands (ev): 3060 3061 -4.2785 -2.5679 1.8192 2.7952 6.0540 9.9125 12.3229 13.5387 3062 13.9865 3063 3064 k = 0.3565-0.6372 0.4436 ( 520 PWs) bands (ev): 3065 3066 -5.0384 -2.0963 2.0760 4.5697 5.9115 10.0335 10.2862 13.0705 3067 15.1389 3068 3069 k = 0.3598-0.6364-0.4443 ( 520 PWs) bands (ev): 3070 3071 -5.0147 -2.1283 2.0457 4.5938 5.9361 9.9840 10.3258 13.1042 3072 15.1293 3073 3074 k = 0.3587-0.6367-0.1484 ( 510 PWs) bands (ev): 3075 3076 -4.2217 -2.6453 1.8297 2.7839 6.1010 9.8286 12.4674 13.5482 3077 13.8959 3078 3079 k = 0.3566-0.3589 0.0455 ( 521 PWs) bands (ev): 3080 3081 -5.0418 -2.2850 2.7748 4.7113 5.8977 9.3597 11.0500 11.9846 3082 13.7000 3083 3084 k = 0.3555-0.3592 0.3415 ( 510 PWs) bands (ev): 3085 3086 -4.5582 -1.9800 1.8236 3.4777 4.0797 9.6391 12.8589 14.2652 3087 14.7735 3088 3089 k = 0.3587-0.3584-0.5464 ( 510 PWs) bands (ev): 3090 3091 -4.2101 -2.6649 1.8325 2.7841 6.1192 9.8111 12.4949 13.5583 3092 13.8801 3093 3094 k = 0.3577-0.3586-0.2504 ( 520 PWs) bands (ev): 3095 3096 -4.5670 -3.3249 4.4246 4.6717 6.1881 9.1737 9.5826 10.2696 3097 15.5079 3098 3099 the Fermi energy is 8.0481 ev 3100 3101! total energy = -25.49937492 Ry 3102 Harris-Foulkes estimate = -25.49937493 Ry 3103 estimated scf accuracy < 9.1E-09 Ry 3104 3105 convergence has been achieved in 4 iterations 3106 3107 Forces acting on atoms (cartesian axes, Ry/au): 3108 3109 atom 1 type 1 force = 0.00025256 -0.00244866 -0.00242498 3110 atom 2 type 1 force = -0.00025256 0.00244866 0.00242498 3111 3112 Total force = 0.004887 Total SCF correction = 0.000065 3113 3114 3115 Computing stress (Cartesian axis) and pressure 3116 3117 total stress (Ry/bohr**3) (kbar) P= -1.50 3118 -0.00002130 -0.00002520 -0.00001617 -3.13 -3.71 -2.38 3119 -0.00002520 -0.00000129 0.00000901 -3.71 -0.19 1.33 3120 -0.00001617 0.00000901 -0.00000806 -2.38 1.33 -1.19 3121 3122 3123 Entering Dynamics; it = 11 time = 0.07260 pico-seconds 3124 3125 new lattice vectors (alat unit) : 3126 1.055473536 0.004017424 0.003094039 3127 0.554973939 0.902179295 0.002370310 3128 0.555224783 0.311355815 0.846916361 3129 new unit-cell volume = 276.5748 (a.u.)^3 3130 new positions in cryst coord 3131As 0.269917559 0.273532581 0.274363417 3132As -0.269917559 -0.273532581 -0.274363417 3133 new positions in cart coord (alat unit) 3134As 0.589027663 0.333284449 0.233846359 3135As -0.589027663 -0.333284449 -0.233846359 3136 3137 Ekin = 0.00028681 Ry T = 587.5 K Etot = -25.49908811 3138 new unit-cell volume = 276.57475 a.u.^3 ( 40.98415 Ang^3 ) 3139 density = 6.06939 g/cm^3 3140 3141CELL_PARAMETERS (alat= 7.01033623) 3142 1.055473536 0.004017424 0.003094039 3143 0.554973939 0.902179295 0.002370310 3144 0.555224783 0.311355815 0.846916361 3145 3146ATOMIC_POSITIONS (crystal) 3147As 0.269917559 0.273532581 0.274363417 3148As -0.269917559 -0.273532581 -0.274363417 3149 3150 3151 3152 Writing output data file pwscf.save 3153 NEW-OLD atomic charge density approx. for the potential 3154 extrapolated charge 9.99932, renormalised to 10.00000 3155 3156 total cpu time spent up to now is 37.2 secs 3157 3158 per-process dynamical memory: 5.4 Mb 3159 3160 Self-consistent Calculation 3161 3162 iteration # 1 ecut= 25.00 Ry beta= 0.70 3163 Davidson diagonalization with overlap 3164 ethr = 1.00E-06, avg # of iterations = 3.2 3165 3166 Threshold (ethr) on eigenvalues was too large: 3167 Diagonalizing with lowered threshold 3168 3169 Davidson diagonalization with overlap 3170 ethr = 2.08E-08, avg # of iterations = 1.1 3171 3172 total cpu time spent up to now is 38.3 secs 3173 3174 total energy = -25.49944347 Ry 3175 Harris-Foulkes estimate = -25.49904982 Ry 3176 estimated scf accuracy < 0.00000207 Ry 3177 3178 iteration # 2 ecut= 25.00 Ry beta= 0.70 3179 Davidson diagonalization with overlap 3180 ethr = 2.07E-08, avg # of iterations = 1.0 3181 3182 total cpu time spent up to now is 38.6 secs 3183 3184 total energy = -25.49944353 Ry 3185 Harris-Foulkes estimate = -25.49944354 Ry 3186 estimated scf accuracy < 0.00000012 Ry 3187 3188 iteration # 3 ecut= 25.00 Ry beta= 0.70 3189 Davidson diagonalization with overlap 3190 ethr = 1.20E-09, avg # of iterations = 1.0 3191 3192 total cpu time spent up to now is 39.0 secs 3193 3194 End of self-consistent calculation 3195 3196 k = 0.1180 0.0658 0.0460 ( 531 PWs) bands (ev): 3197 3198 -7.1650 1.6514 5.5302 5.5671 6.4286 9.8586 10.3955 10.5037 3199 14.4716 3200 3201 k = 0.1172 0.0656 0.3419 ( 522 PWs) bands (ev): 3202 3203 -6.1590 -0.9202 3.9212 5.5615 7.9590 8.2101 9.0400 11.7480 3204 13.8868 3205 3206 k = 0.1198 0.0663-0.5457 ( 520 PWs) bands (ev): 3207 3208 -4.6668 -3.2177 4.5120 4.6706 6.1642 9.1999 9.6155 10.2958 3209 15.4772 3210 3211 k = 0.1189 0.0661-0.2498 ( 525 PWs) bands (ev): 3212 3213 -6.5877 0.0971 4.6673 5.2078 6.6320 9.3166 10.0858 11.3794 3214 13.4171 3215 3216 k = 0.1173 0.3437-0.0556 ( 522 PWs) bands (ev): 3217 3218 -6.1571 -0.9272 3.9140 5.5751 7.9721 8.2125 9.0321 11.7524 3219 13.8699 3220 3221 k = 0.1164 0.3434 0.2402 ( 519 PWs) bands (ev): 3222 3223 -5.7895 -0.7233 2.9060 4.0000 5.2988 10.1576 11.8633 11.9419 3224 13.6520 3225 3226 k = 0.1190 0.3441-0.6473 ( 510 PWs) bands (ev): 3227 3228 -4.2236 -2.6457 1.8245 2.8135 6.1505 9.8313 12.4172 13.6003 3229 13.8947 3230 3231 k = 0.1182 0.3439-0.3515 ( 521 PWs) bands (ev): 3232 3233 -5.0699 -2.2468 2.7171 4.7566 6.0166 9.3223 11.0783 12.1446 3234 13.5906 3235 3236 k = 0.1196-0.4899 0.2493 ( 520 PWs) bands (ev): 3237 3238 -4.6550 -3.2354 4.5018 4.6809 6.1736 9.2079 9.6141 10.2954 3239 15.4815 3240 3241 k = 0.1187-0.4901 0.5451 ( 510 PWs) bands (ev): 3242 3243 -4.2159 -2.6596 1.8290 2.8124 6.1584 9.8269 12.4429 13.6044 3244 13.8800 3245 3246 k = 0.1213-0.4894-0.3424 ( 510 PWs) bands (ev): 3247 3248 -4.5046 -2.0627 1.8730 3.4598 4.0839 9.7347 12.8469 14.1577 3249 14.7981 3250 3251 k = 0.1204-0.4896-0.0465 ( 521 PWs) bands (ev): 3252 3253 -5.0489 -2.2826 2.7646 4.7294 6.0038 9.3116 11.0683 12.0841 3254 13.6234 3255 3256 k = 0.1188-0.2120 0.1477 ( 525 PWs) bands (ev): 3257 3258 -6.5874 0.0928 4.6748 5.2144 6.6144 9.3224 10.1005 11.3766 3259 13.4041 3260 3261 k = 0.1179-0.2123 0.4435 ( 521 PWs) bands (ev): 3262 3263 -5.0717 -2.2443 2.7128 4.7563 6.0276 9.3174 11.0744 12.1571 3264 13.5808 3265 3266 k = 0.1205-0.2115-0.4440 ( 521 PWs) bands (ev): 3267 3268 -5.0520 -2.2757 2.7537 4.7334 6.0167 9.3029 11.0603 12.1028 3269 13.6014 3270 3271 k = 0.1197-0.2118-0.1482 ( 525 PWs) bands (ev): 3272 3273 -6.5812 0.0860 4.6716 5.2497 6.5410 9.3429 10.1392 11.3430 3274 13.3359 3275 3276 k = 0.3558-0.0801-0.0562 ( 522 PWs) bands (ev): 3277 3278 -6.1425 -0.9253 3.8675 5.6027 7.9816 8.1884 8.9596 11.7890 3279 13.7875 3280 3281 k = 0.3549-0.0804 0.2397 ( 519 PWs) bands (ev): 3282 3283 -5.7923 -0.6975 2.8862 4.0089 5.2889 10.0756 11.8402 11.9561 3284 13.7224 3285 3286 k = 0.3575-0.0797-0.6479 ( 510 PWs) bands (ev): 3287 3288 -4.2557 -2.5842 1.8206 2.8032 6.0769 9.8787 12.3470 13.5669 3289 13.9696 3290 3291 k = 0.3566-0.0799-0.3520 ( 521 PWs) bands (ev): 3292 3293 -5.0422 -2.2701 2.7659 4.7141 5.9430 9.3424 11.0428 12.0233 3294 13.6663 3295 3296 k = 0.3550 0.1977-0.1578 ( 519 PWs) bands (ev): 3297 3298 -5.7918 -0.6945 2.8883 4.0002 5.2904 10.0598 11.8444 11.9584 3299 13.7363 3300 3301 k = 0.3541 0.1975 0.1380 ( 522 PWs) bands (ev): 3302 3303 -6.0002 -1.6085 5.6726 5.7676 6.9196 8.3857 8.5163 9.5508 3304 15.5982 3305 3306 k = 0.3567 0.1982-0.7495 ( 520 PWs) bands (ev): 3307 3308 -5.0111 -2.1043 2.0831 4.5624 5.8885 10.0148 10.2709 13.0666 3309 15.1424 3310 3311 k = 0.3559 0.1979-0.4537 ( 510 PWs) bands (ev): 3312 3313 -4.5524 -1.9558 1.8085 3.4692 4.0817 9.6541 12.8574 14.2543 3314 14.7800 3315 3316 k = 0.3573-0.6358 0.1471 ( 510 PWs) bands (ev): 3317 3318 -4.2522 -2.5881 1.8223 2.8019 6.0727 9.8826 12.3480 13.5657 3319 13.9667 3320 3321 k = 0.3564-0.6361 0.4430 ( 520 PWs) bands (ev): 3322 3323 -5.0082 -2.1115 2.0764 4.5737 5.8978 10.0087 10.2796 13.0647 3324 15.1323 3325 3326 k = 0.3590-0.6353-0.4446 ( 520 PWs) bands (ev): 3327 3328 -4.9891 -2.1333 2.0582 4.5819 5.9074 9.9704 10.3057 13.0942 3329 15.1416 3330 3331 k = 0.3581-0.6356-0.1487 ( 510 PWs) bands (ev): 3332 3333 -4.2074 -2.6442 1.8266 2.7929 6.1052 9.8144 12.4480 13.5657 3334 13.8984 3335 3336 k = 0.3565-0.3580 0.0455 ( 521 PWs) bands (ev): 3337 3338 -5.0409 -2.2744 2.7725 4.7099 5.9412 9.3460 11.0467 12.0179 3339 13.6781 3340 3341 k = 0.3557-0.3582 0.3413 ( 510 PWs) bands (ev): 3342 3343 -4.5478 -1.9736 1.8203 3.4770 4.0789 9.6695 12.8571 14.2433 3344 14.7818 3345 3346 k = 0.3583-0.3575-0.5462 ( 510 PWs) bands (ev): 3347 3348 -4.2032 -2.6543 1.8293 2.7933 6.1174 9.8066 12.4725 13.5711 3349 13.8857 3350 3351 k = 0.3574-0.3577-0.2504 ( 520 PWs) bands (ev): 3352 3353 -4.5776 -3.3013 4.4550 4.6744 6.1729 9.1816 9.5690 10.2838 3354 15.5359 3355 3356 the Fermi energy is 8.0310 ev 3357 3358! total energy = -25.49944354 Ry 3359 Harris-Foulkes estimate = -25.49944354 Ry 3360 estimated scf accuracy < 4.8E-09 Ry 3361 3362 convergence has been achieved in 3 iterations 3363 3364 Forces acting on atoms (cartesian axes, Ry/au): 3365 3366 atom 1 type 1 force = 0.00073695 -0.00141745 -0.00140033 3367 atom 2 type 1 force = -0.00073695 0.00141745 0.00140033 3368 3369 Total force = 0.003004 Total SCF correction = 0.000064 3370 3371 3372 Computing stress (Cartesian axis) and pressure 3373 3374 total stress (Ry/bohr**3) (kbar) P= -3.21 3375 -0.00002346 -0.00001391 -0.00000849 -3.45 -2.05 -1.25 3376 -0.00001391 -0.00001812 0.00000695 -2.05 -2.67 1.02 3377 -0.00000849 0.00000695 -0.00002386 -1.25 1.02 -3.51 3378 3379 3380 Entering Dynamics; it = 12 time = 0.07986 pico-seconds 3381 3382 new lattice vectors (alat unit) : 3383 1.054062693 0.002449449 0.002195598 3384 0.552252786 0.901720248 0.002803041 3385 0.552678216 0.309598348 0.846492617 3386 new unit-cell volume = 276.2343 (a.u.)^3 3387 new positions in cryst coord 3388As 0.271086968 0.272953275 0.273396336 3389As -0.271086968 -0.272953275 -0.273396336 3390 new positions in cart coord (alat unit) 3391As 0.587582065 0.331434563 0.232788277 3392As -0.587582065 -0.331434563 -0.232788277 3393 3394 Ekin = 0.00035076 Ry T = 535.2 K Etot = -25.49909278 3395 new unit-cell volume = 276.23429 a.u.^3 ( 40.93370 Ang^3 ) 3396 density = 6.07687 g/cm^3 3397 3398CELL_PARAMETERS (alat= 7.01033623) 3399 1.054062693 0.002449449 0.002195598 3400 0.552252786 0.901720248 0.002803041 3401 0.552678216 0.309598348 0.846492617 3402 3403ATOMIC_POSITIONS (crystal) 3404As 0.271086968 0.272953275 0.273396336 3405As -0.271086968 -0.272953275 -0.273396336 3406 3407 3408 3409 Writing output data file pwscf.save 3410 NEW-OLD atomic charge density approx. for the potential 3411 extrapolated charge 9.98768, renormalised to 10.00000 3412 3413 total cpu time spent up to now is 39.5 secs 3414 3415 per-process dynamical memory: 5.4 Mb 3416 3417 Self-consistent Calculation 3418 3419 iteration # 1 ecut= 25.00 Ry beta= 0.70 3420 Davidson diagonalization with overlap 3421 ethr = 1.00E-06, avg # of iterations = 3.1 3422 3423 Threshold (ethr) on eigenvalues was too large: 3424 Diagonalizing with lowered threshold 3425 3426 Davidson diagonalization with overlap 3427 ethr = 2.65E-08, avg # of iterations = 1.1 3428 3429 total cpu time spent up to now is 40.5 secs 3430 3431 total energy = -25.49948598 Ry 3432 Harris-Foulkes estimate = -25.49232820 Ry 3433 estimated scf accuracy < 0.00000265 Ry 3434 3435 iteration # 2 ecut= 25.00 Ry beta= 0.70 3436 Davidson diagonalization with overlap 3437 ethr = 2.65E-08, avg # of iterations = 2.0 3438 3439 total cpu time spent up to now is 41.0 secs 3440 3441 total energy = -25.49948677 Ry 3442 Harris-Foulkes estimate = -25.49948716 Ry 3443 estimated scf accuracy < 0.00000086 Ry 3444 3445 iteration # 3 ecut= 25.00 Ry beta= 0.70 3446 Davidson diagonalization with overlap 3447 ethr = 8.60E-09, avg # of iterations = 1.5 3448 3449 total cpu time spent up to now is 41.4 secs 3450 3451 End of self-consistent calculation 3452 3453 k = 0.1183 0.0660 0.0463 ( 531 PWs) bands (ev): 3454 3455 -7.1512 1.6788 5.5483 5.5585 6.4542 9.8876 10.4497 10.4851 3456 14.4678 3457 3458 k = 0.1177 0.0655 0.3422 ( 522 PWs) bands (ev): 3459 3460 -6.1408 -0.9086 3.9397 5.5909 7.9629 8.2221 9.0160 11.7987 3461 13.8776 3462 3463 k = 0.1196 0.0671-0.5456 ( 520 PWs) bands (ev): 3464 3465 -4.6327 -3.2288 4.5406 4.6858 6.1687 9.2174 9.6095 10.3456 3466 15.5333 3467 3468 k = 0.1190 0.0665-0.2497 ( 525 PWs) bands (ev): 3469 3470 -6.5738 0.1040 4.6784 5.2413 6.6551 9.3460 10.1214 11.3865 3471 13.4122 3472 3473 k = 0.1179 0.3438-0.0551 ( 522 PWs) bands (ev): 3474 3475 -6.1407 -0.9193 3.9395 5.6040 7.9834 8.2296 9.0175 11.7902 3476 13.8699 3477 3478 k = 0.1173 0.3433 0.2409 ( 519 PWs) bands (ev): 3479 3480 -5.7742 -0.6892 2.9198 3.9964 5.2983 10.1501 11.8642 11.9658 3481 13.6795 3482 3483 k = 0.1191 0.3449-0.6469 ( 510 PWs) bands (ev): 3484 3485 -4.2072 -2.6258 1.8311 2.8275 6.1614 9.8346 12.4272 13.6149 3486 13.9316 3487 3488 k = 0.1185 0.3444-0.3510 ( 521 PWs) bands (ev): 3489 3490 -5.0481 -2.2534 2.7526 4.7635 6.0436 9.3518 11.1040 12.1272 3491 13.6203 3492 3493 k = 0.1192-0.4897 0.2489 ( 520 PWs) bands (ev): 3494 3495 -4.6331 -3.2373 4.5331 4.6997 6.1847 9.2337 9.6161 10.3425 3496 15.5331 3497 3498 k = 0.1186-0.4902 0.5449 ( 510 PWs) bands (ev): 3499 3500 -4.2061 -2.6338 1.8355 2.8293 6.1667 9.8470 12.4431 13.6194 3501 13.9184 3502 3503 k = 0.1204-0.4886-0.3429 ( 510 PWs) bands (ev): 3504 3505 -4.5117 -1.9991 1.8600 3.4623 4.1048 9.7431 12.8771 14.1995 3506 14.8126 3507 3508 k = 0.1198-0.4891-0.0470 ( 521 PWs) bands (ev): 3509 3510 -5.0443 -2.2574 2.7733 4.7378 6.0446 9.3394 11.0830 12.1179 3511 13.6423 3512 3513 k = 0.1188-0.2118 0.1476 ( 525 PWs) bands (ev): 3514 3515 -6.5752 0.1023 4.6892 5.2429 6.6406 9.3471 10.1376 11.3910 3516 13.4091 3517 3518 k = 0.1182-0.2124 0.4435 ( 521 PWs) bands (ev): 3519 3520 -5.0499 -2.2482 2.7492 4.7569 6.0512 9.3564 11.0902 12.1326 3521 13.6179 3522 3523 k = 0.1200-0.2107-0.4443 ( 521 PWs) bands (ev): 3524 3525 -5.0422 -2.2561 2.7698 4.7360 6.0498 9.3376 11.0644 12.1162 3526 13.6263 3527 3528 k = 0.1194-0.2113-0.1483 ( 525 PWs) bands (ev): 3529 3530 -6.5725 0.1104 4.6725 5.2680 6.5870 9.3504 10.1555 11.3828 3531 13.3759 3532 3533 k = 0.3561-0.0793-0.0558 ( 522 PWs) bands (ev): 3534 3535 -6.1297 -0.9162 3.9160 5.6090 7.9841 8.2118 8.9759 11.7857 3536 13.8216 3537 3538 k = 0.3555-0.0798 0.2401 ( 519 PWs) bands (ev): 3539 3540 -5.7712 -0.6846 2.9069 4.0107 5.2913 10.1019 11.8520 11.9600 3541 13.7091 3542 3543 k = 0.3573-0.0782-0.6477 ( 510 PWs) bands (ev): 3544 3545 -4.2182 -2.5948 1.8304 2.8152 6.1077 9.8500 12.3943 13.6118 3546 13.9775 3547 3548 k = 0.3567-0.0787-0.3518 ( 521 PWs) bands (ev): 3549 3550 -5.0318 -2.2560 2.7719 4.7341 5.9955 9.3394 11.0715 12.0704 3551 13.6571 3552 3553 k = 0.3556 0.1986-0.1571 ( 519 PWs) bands (ev): 3554 3555 -5.7685 -0.6883 2.9127 3.9987 5.2952 10.0931 11.8625 11.9605 3556 13.7121 3557 3558 k = 0.3550 0.1980 0.1388 ( 522 PWs) bands (ev): 3559 3560 -5.9727 -1.5937 5.7047 5.7469 6.9193 8.4150 8.4731 9.5466 3561 15.6265 3562 3563 k = 0.3569 0.1996-0.7490 ( 520 PWs) bands (ev): 3564 3565 -4.9747 -2.1015 2.0858 4.5696 5.8830 10.0054 10.2840 13.0955 3566 15.1568 3567 3568 k = 0.3562 0.1991-0.4531 ( 510 PWs) bands (ev): 3569 3570 -4.5198 -1.9616 1.8251 3.4673 4.0934 9.6951 12.8769 14.2443 3571 14.8293 3572 3573 k = 0.3569-0.6349 0.1468 ( 510 PWs) bands (ev): 3574 3575 -4.2143 -2.6018 1.8318 2.8165 6.1066 9.8608 12.3882 13.6166 3576 13.9725 3577 3578 k = 0.3563-0.6355 0.4428 ( 520 PWs) bands (ev): 3579 3580 -4.9745 -2.1084 2.0813 4.5832 5.8976 10.0035 10.2911 13.0836 3581 15.1459 3582 3583 k = 0.3582-0.6338-0.4450 ( 520 PWs) bands (ev): 3584 3585 -4.9630 -2.1221 2.0775 4.5816 5.9031 9.9800 10.3044 13.0911 3586 15.1749 3587 3588 k = 0.3576-0.6344-0.1491 ( 510 PWs) bands (ev): 3589 3590 -4.1884 -2.6327 1.8306 2.8141 6.1240 9.8338 12.4362 13.6049 3591 13.9221 3592 3593 k = 0.3565-0.3571 0.0455 ( 521 PWs) bands (ev): 3594 3595 -5.0357 -2.2521 2.7719 4.7293 5.9980 9.3456 11.0761 12.0785 3596 13.6701 3597 3598 k = 0.3559-0.3576 0.3415 ( 510 PWs) bands (ev): 3599 3600 -4.5253 -1.9649 1.8316 3.4807 4.0916 9.7062 12.8785 14.2462 3601 14.8233 3602 3603 k = 0.3577-0.3560-0.5464 ( 510 PWs) bands (ev): 3604 3605 -4.1914 -2.6337 1.8335 2.8148 6.1306 9.8357 12.4581 13.6048 3606 13.9132 3607 3608 k = 0.3571-0.3566-0.2504 ( 520 PWs) bands (ev): 3609 3610 -4.5921 -3.2613 4.4948 4.6878 6.1825 9.2142 9.5858 10.3155 3611 15.5824 3612 3613 the Fermi energy is 8.1622 ev 3614 3615! total energy = -25.49948686 Ry 3616 Harris-Foulkes estimate = -25.49948687 Ry 3617 estimated scf accuracy < 0.00000006 Ry 3618 3619 convergence has been achieved in 3 iterations 3620 3621 Forces acting on atoms (cartesian axes, Ry/au): 3622 3623 atom 1 type 1 force = 0.00051992 -0.00060001 -0.00073592 3624 atom 2 type 1 force = -0.00051992 0.00060001 0.00073592 3625 3626 Total force = 0.001531 Total SCF correction = 0.000047 3627 3628 3629 Computing stress (Cartesian axis) and pressure 3630 3631 total stress (Ry/bohr**3) (kbar) P= -3.41 3632 -0.00001777 0.00000140 -0.00000257 -2.61 0.21 -0.38 3633 0.00000140 -0.00002928 -0.00000137 0.21 -4.31 -0.20 3634 -0.00000257 -0.00000137 -0.00002252 -0.38 -0.20 -3.31 3635 3636 3637 Entering Dynamics; it = 13 time = 0.08712 pico-seconds 3638 3639 new lattice vectors (alat unit) : 3640 1.052436056 0.002510377 0.001251178 3641 0.549431494 0.900951997 0.002770842 3642 0.549989325 0.307732140 0.845817063 3643 new unit-cell volume = 275.4555 (a.u.)^3 3644 new positions in cryst coord 3645As 0.272357975 0.272547777 0.272337095 3646As -0.272357975 -0.272547777 -0.272337095 3647 new positions in cart coord (alat unit) 3648As 0.586168180 0.330043062 0.231443317 3649As -0.586168180 -0.330043062 -0.231443317 3650 3651 Ekin = 0.00038515 Ry T = 491.7 K Etot = -25.49910171 3652 new unit-cell volume = 275.45554 a.u.^3 ( 40.81830 Ang^3 ) 3653 density = 6.09405 g/cm^3 3654 3655CELL_PARAMETERS (alat= 7.01033623) 3656 1.052436056 0.002510377 0.001251178 3657 0.549431494 0.900951997 0.002770842 3658 0.549989325 0.307732140 0.845817063 3659 3660ATOMIC_POSITIONS (crystal) 3661As 0.272357975 0.272547777 0.272337095 3662As -0.272357975 -0.272547777 -0.272337095 3663 3664 3665 3666 Writing output data file pwscf.save 3667 NEW-OLD atomic charge density approx. for the potential 3668 extrapolated charge 9.97173, renormalised to 10.00000 3669 3670 total cpu time spent up to now is 41.9 secs 3671 3672 per-process dynamical memory: 5.4 Mb 3673 3674 Self-consistent Calculation 3675 3676 iteration # 1 ecut= 25.00 Ry beta= 0.70 3677 Davidson diagonalization with overlap 3678 ethr = 1.00E-06, avg # of iterations = 3.2 3679 3680 Threshold (ethr) on eigenvalues was too large: 3681 Diagonalizing with lowered threshold 3682 3683 Davidson diagonalization with overlap 3684 ethr = 5.05E-08, avg # of iterations = 1.0 3685 3686 total cpu time spent up to now is 42.9 secs 3687 3688 total energy = -25.49949887 Ry 3689 Harris-Foulkes estimate = -25.48303192 Ry 3690 estimated scf accuracy < 0.00000504 Ry 3691 3692 iteration # 2 ecut= 25.00 Ry beta= 0.70 3693 Davidson diagonalization with overlap 3694 ethr = 5.04E-08, avg # of iterations = 3.0 3695 3696 total cpu time spent up to now is 43.5 secs 3697 3698 total energy = -25.49950449 Ry 3699 Harris-Foulkes estimate = -25.49950592 Ry 3700 estimated scf accuracy < 0.00000341 Ry 3701 3702 iteration # 3 ecut= 25.00 Ry beta= 0.70 3703 Davidson diagonalization with overlap 3704 ethr = 3.41E-08, avg # of iterations = 1.0 3705 3706 total cpu time spent up to now is 43.8 secs 3707 3708 total energy = -25.49950449 Ry 3709 Harris-Foulkes estimate = -25.49950473 Ry 3710 estimated scf accuracy < 0.00000052 Ry 3711 3712 iteration # 4 ecut= 25.00 Ry beta= 0.70 3713 Davidson diagonalization with overlap 3714 ethr = 5.21E-09, avg # of iterations = 1.4 3715 3716 total cpu time spent up to now is 44.2 secs 3717 3718 End of self-consistent calculation 3719 3720 k = 0.1186 0.0663 0.0466 ( 531 PWs) bands (ev): 3721 3722 -7.1331 1.7319 5.5567 5.5950 6.5013 9.9349 10.4995 10.5166 3723 14.4777 3724 3725 k = 0.1182 0.0656 0.3426 ( 522 PWs) bands (ev): 3726 3727 -6.1170 -0.8864 3.9710 5.6411 8.0084 8.2667 9.0259 11.8586 3728 13.8873 3729 3730 k = 0.1193 0.0677-0.5455 ( 520 PWs) bands (ev): 3731 3732 -4.5954 -3.2266 4.5724 4.7245 6.2100 9.2719 9.6380 10.4094 3733 15.6093 3734 3735 k = 0.1189 0.0670-0.2495 ( 525 PWs) bands (ev): 3736 3737 -6.5560 0.1349 4.7097 5.2921 6.6813 9.3991 10.1863 11.4299 3738 13.4340 3739 3740 k = 0.1180 0.3444-0.0543 ( 522 PWs) bands (ev): 3741 3742 -6.1187 -0.8904 3.9756 5.6434 8.0150 8.2719 9.0338 11.8526 3743 13.8935 3744 3745 k = 0.1177 0.3437 0.2418 ( 519 PWs) bands (ev): 3746 3747 -5.7493 -0.6426 2.9483 4.0013 5.3224 10.1572 11.9080 12.0136 3748 13.7337 3749 3750 k = 0.1187 0.3458-0.6464 ( 510 PWs) bands (ev): 3751 3752 -4.1767 -2.5982 1.8493 2.8537 6.1893 9.8762 12.4551 13.6652 3753 13.9882 3754 3755 k = 0.1184 0.3451-0.3503 ( 521 PWs) bands (ev): 3756 3757 -5.0236 -2.2348 2.7929 4.7823 6.0900 9.4075 11.1559 12.1521 3758 13.6799 3759 3760 k = 0.1196-0.4900 0.2482 ( 520 PWs) bands (ev): 3761 3762 -4.6036 -3.2231 4.5755 4.7301 6.2159 9.2803 9.6451 10.4106 3763 15.6028 3764 3765 k = 0.1193-0.4907 0.5443 ( 510 PWs) bands (ev): 3766 3767 -4.1812 -2.5951 1.8504 2.8554 6.1879 9.8872 12.4509 13.6667 3768 13.9914 3769 3770 k = 0.1203-0.4886-0.3439 ( 510 PWs) bands (ev): 3771 3772 -4.4973 -1.9311 1.8601 3.4696 4.1393 9.7587 12.9334 14.2668 3773 14.8734 3774 3775 k = 0.1200-0.4893-0.0478 ( 521 PWs) bands (ev): 3776 3777 -5.0254 -2.2241 2.7934 4.7691 6.0955 9.3868 11.1257 12.1633 3778 13.6727 3779 3780 k = 0.1191-0.2118 0.1474 ( 525 PWs) bands (ev): 3781 3782 -6.5571 0.1346 4.7148 5.2885 6.6843 9.3974 10.1884 11.4346 3783 13.4397 3784 3785 k = 0.1188-0.2125 0.4435 ( 521 PWs) bands (ev): 3786 3787 -5.0232 -2.2322 2.7922 4.7779 6.0860 9.4122 11.1489 12.1470 3788 13.6844 3789 3790 k = 0.1198-0.2104-0.4447 ( 521 PWs) bands (ev): 3791 3792 -5.0216 -2.2259 2.7970 4.7639 6.0893 9.3876 11.1147 12.1503 3793 13.6747 3794 3795 k = 0.1195-0.2111-0.1486 ( 525 PWs) bands (ev): 3796 3797 -6.5562 0.1536 4.6837 5.3013 6.6598 9.3877 10.1802 11.4394 3798 13.4362 3799 3800 k = 0.3566-0.0785-0.0555 ( 522 PWs) bands (ev): 3801 3802 -6.1113 -0.8788 3.9704 5.6225 7.9955 8.2543 9.0150 11.8273 3803 13.8786 3804 3805 k = 0.3562-0.0792 0.2406 ( 519 PWs) bands (ev): 3806 3807 -5.7446 -0.6504 2.9363 4.0274 5.3152 10.1422 11.8956 11.9964 3808 13.7304 3809 3810 k = 0.3573-0.0771-0.6476 ( 510 PWs) bands (ev): 3811 3812 -4.1743 -2.5917 1.8526 2.8416 6.1591 9.8705 12.4661 13.6833 3813 14.0035 3814 3815 k = 0.3569-0.0778-0.3516 ( 521 PWs) bands (ev): 3816 3817 -5.0153 -2.2217 2.7873 4.7633 6.0679 9.3728 11.1144 12.1430 3818 13.6746 3819 3820 k = 0.3560 0.1996-0.1563 ( 519 PWs) bands (ev): 3821 3822 -5.7436 -0.6540 2.9404 4.0221 5.3176 10.1475 11.9009 11.9966 3823 13.7248 3824 3825 k = 0.3557 0.1989 0.1397 ( 522 PWs) bands (ev): 3826 3827 -5.9418 -1.5617 5.7385 5.7582 6.9453 8.4579 8.4677 9.5741 3828 15.6770 3829 3830 k = 0.3567 0.2010-0.7484 ( 520 PWs) bands (ev): 3831 3832 -4.9347 -2.0850 2.0967 4.6018 5.9144 10.0234 10.3318 13.1387 3833 15.1915 3834 3835 k = 0.3564 0.2003-0.4524 ( 510 PWs) bands (ev): 3836 3837 -4.4878 -1.9476 1.8586 3.4902 4.1222 9.7551 12.9300 14.2743 3838 14.8996 3839 3840 k = 0.3577-0.6348 0.1462 ( 510 PWs) bands (ev): 3841 3842 -4.1747 -2.5945 1.8531 2.8442 6.1634 9.8764 12.4610 13.6872 3843 14.0027 3844 3845 k = 0.3573-0.6355 0.4422 ( 520 PWs) bands (ev): 3846 3847 -4.9367 -2.0851 2.0969 4.6059 5.9187 10.0267 10.3315 13.1319 3848 15.1857 3849 3850 k = 0.3584-0.6334-0.4459 ( 520 PWs) bands (ev): 3851 3852 -4.9317 -2.0869 2.1068 4.5875 5.9103 10.0178 10.3287 13.1327 3853 15.2335 3854 3855 k = 0.3580-0.6341-0.1499 ( 510 PWs) bands (ev): 3856 3857 -4.1655 -2.5988 1.8447 2.8457 6.1650 9.8700 12.4585 13.6668 3858 13.9771 3859 3860 k = 0.3571-0.3567 0.0453 ( 521 PWs) bands (ev): 3861 3862 -5.0187 -2.2174 2.7830 4.7641 6.0700 9.3768 11.1184 12.1509 3863 13.6770 3864 3865 k = 0.3568-0.3574 0.3414 ( 510 PWs) bands (ev): 3866 3867 -4.4939 -1.9401 1.8555 3.4970 4.1209 9.7523 12.9315 14.2834 3868 14.8966 3869 3870 k = 0.3578-0.3553-0.5468 ( 510 PWs) bands (ev): 3871 3872 -4.1697 -2.5929 1.8454 2.8447 6.1593 9.8751 12.4592 13.6647 3873 13.9810 3874 3875 k = 0.3575-0.3560-0.2507 ( 520 PWs) bands (ev): 3876 3877 -4.5907 -3.2102 4.5526 4.7048 6.2005 9.2551 9.6223 10.3785 3878 15.6437 3879 3880 the Fermi energy is 8.2054 ev 3881 3882! total energy = -25.49950454 Ry 3883 Harris-Foulkes estimate = -25.49950454 Ry 3884 estimated scf accuracy < 0.00000001 Ry 3885 3886 convergence has been achieved in 4 iterations 3887 3888 Forces acting on atoms (cartesian axes, Ry/au): 3889 3890 atom 1 type 1 force = -0.00050696 -0.00017353 -0.00003880 3891 atom 2 type 1 force = 0.00050696 0.00017353 0.00003880 3892 3893 Total force = 0.000760 Total SCF correction = 0.000091 3894 SCF correction compared to forces is large: reduce conv_thr to get better values 3895 3896 3897 Computing stress (Cartesian axis) and pressure 3898 3899 total stress (Ry/bohr**3) (kbar) P= -1.84 3900 -0.00000015 0.00000496 0.00000219 -0.02 0.73 0.32 3901 0.00000496 -0.00001935 0.00000242 0.73 -2.85 0.36 3902 0.00000219 0.00000242 -0.00001807 0.32 0.36 -2.66 3903 3904 3905 Entering Dynamics; it = 14 time = 0.09438 pico-seconds 3906 3907 new lattice vectors (alat unit) : 3908 1.052559704 0.002569851 0.001520783 3909 0.550493631 0.900004847 0.002788390 3910 0.550590260 0.305854186 0.844981846 3911 new unit-cell volume = 274.8842 (a.u.)^3 3912 new positions in cryst coord 3913As 0.272337814 0.272543988 0.272342018 3914As -0.272337814 -0.272543988 -0.272342018 3915 new positions in cart coord (alat unit) 3916As 0.586634401 0.329287724 0.231298186 3917As -0.586634401 -0.329287724 -0.231298186 3918 3919 Ekin = 0.00038357 Ry T = 454.9 K Etot = -25.49912097 3920 new unit-cell volume = 274.88424 a.u.^3 ( 40.73364 Ang^3 ) 3921 density = 6.10671 g/cm^3 3922 3923CELL_PARAMETERS (alat= 7.01033623) 3924 1.052559704 0.002569851 0.001520783 3925 0.550493631 0.900004847 0.002788390 3926 0.550590260 0.305854186 0.844981846 3927 3928ATOMIC_POSITIONS (crystal) 3929As 0.272337814 0.272543988 0.272342018 3930As -0.272337814 -0.272543988 -0.272342018 3931 3932 3933 3934 Writing output data file pwscf.save 3935 NEW-OLD atomic charge density approx. for the potential 3936 extrapolated charge 9.97922, renormalised to 10.00000 3937 3938 total cpu time spent up to now is 44.7 secs 3939 3940 per-process dynamical memory: 5.4 Mb 3941 3942 Self-consistent Calculation 3943 3944 iteration # 1 ecut= 25.00 Ry beta= 0.70 3945 Davidson diagonalization with overlap 3946 ethr = 1.00E-06, avg # of iterations = 2.8 3947 3948 Threshold (ethr) on eigenvalues was too large: 3949 Diagonalizing with lowered threshold 3950 3951 Davidson diagonalization with overlap 3952 ethr = 2.73E-08, avg # of iterations = 1.2 3953 3954 total cpu time spent up to now is 45.6 secs 3955 3956 total energy = -25.49950483 Ry 3957 Harris-Foulkes estimate = -25.48737925 Ry 3958 estimated scf accuracy < 0.00000272 Ry 3959 3960 iteration # 2 ecut= 25.00 Ry beta= 0.70 3961 Davidson diagonalization with overlap 3962 ethr = 2.72E-08, avg # of iterations = 3.0 3963 3964 total cpu time spent up to now is 46.2 secs 3965 3966 total energy = -25.49950845 Ry 3967 Harris-Foulkes estimate = -25.49950925 Ry 3968 estimated scf accuracy < 0.00000188 Ry 3969 3970 iteration # 3 ecut= 25.00 Ry beta= 0.70 3971 Davidson diagonalization with overlap 3972 ethr = 1.88E-08, avg # of iterations = 1.0 3973 3974 total cpu time spent up to now is 46.6 secs 3975 3976 total energy = -25.49950848 Ry 3977 Harris-Foulkes estimate = -25.49950858 Ry 3978 estimated scf accuracy < 0.00000027 Ry 3979 3980 iteration # 4 ecut= 25.00 Ry beta= 0.70 3981 Davidson diagonalization with overlap 3982 ethr = 2.71E-09, avg # of iterations = 1.0 3983 3984 total cpu time spent up to now is 46.9 secs 3985 3986 End of self-consistent calculation 3987 3988 k = 0.1185 0.0662 0.0467 ( 531 PWs) bands (ev): 3989 3990 -7.1241 1.7638 5.5900 5.6174 6.5277 9.9659 10.5298 10.5504 3991 14.4992 3992 3993 k = 0.1181 0.0656 0.3431 ( 522 PWs) bands (ev): 3994 3995 -6.1047 -0.8631 3.9877 5.6639 8.0484 8.3010 9.0582 11.8733 3996 13.9168 3997 3998 k = 0.1194 0.0676-0.5460 ( 520 PWs) bands (ev): 3999 4000 -4.5830 -3.2017 4.5802 4.7469 6.2435 9.3086 9.6673 10.4203 4001 15.6380 4002 4003 k = 0.1190 0.0669-0.2497 ( 525 PWs) bands (ev): 4004 4005 -6.5464 0.1721 4.7302 5.3140 6.6925 9.4239 10.2195 11.4700 4006 13.4652 4007 4008 k = 0.1180 0.3447-0.0537 ( 522 PWs) bands (ev): 4009 4010 -6.1079 -0.8696 3.9927 5.6718 8.0596 8.3101 9.0696 11.8748 4011 13.9254 4012 4013 k = 0.1176 0.3440 0.2427 ( 519 PWs) bands (ev): 4014 4015 -5.7315 -0.6299 2.9699 4.0205 5.3493 10.1839 11.9627 12.0429 4016 13.7612 4017 4018 k = 0.1188 0.3460-0.6465 ( 510 PWs) bands (ev): 4019 4020 -4.1499 -2.5838 1.8619 2.8661 6.2051 9.9122 12.4773 13.7109 4021 14.0171 4022 4023 k = 0.1184 0.3453-0.3501 ( 521 PWs) bands (ev): 4024 4025 -5.0157 -2.2004 2.8034 4.7998 6.1147 9.4258 11.1959 12.2108 4026 13.7155 4027 4028 k = 0.1196-0.4906 0.2476 ( 520 PWs) bands (ev): 4029 4030 -4.5929 -3.2025 4.5883 4.7586 6.2527 9.3230 9.6788 10.4296 4031 15.6222 4032 4033 k = 0.1192-0.4912 0.5440 ( 510 PWs) bands (ev): 4034 4035 -4.1560 -2.5804 1.8652 2.8670 6.2039 9.9230 12.4752 13.7178 4036 14.0260 4037 4038 k = 0.1205-0.4893-0.3452 ( 510 PWs) bands (ev): 4039 4040 -4.4633 -1.9261 1.8749 3.4839 4.1516 9.7756 12.9644 14.2947 4041 14.9365 4042 4043 k = 0.1200-0.4899-0.0488 ( 521 PWs) bands (ev): 4044 4045 -5.0051 -2.2124 2.8125 4.8016 6.1080 9.4094 11.1802 12.1875 4046 13.6975 4047 4048 k = 0.1191-0.2122 0.1471 ( 525 PWs) bands (ev): 4049 4050 -6.5476 0.1667 4.7430 5.3077 6.7008 9.4252 10.2241 11.4726 4051 13.4706 4052 4053 k = 0.1186-0.2128 0.4435 ( 521 PWs) bands (ev): 4054 4055 -5.0137 -2.1964 2.8000 4.7947 6.1051 9.4271 11.1881 12.2038 4056 13.7203 4057 4058 k = 0.1199-0.2109-0.4456 ( 521 PWs) bands (ev): 4059 4060 -4.9998 -2.2103 2.8137 4.7924 6.0975 9.4008 11.1600 12.1745 4061 13.6973 4062 4063 k = 0.1195-0.2115-0.1492 ( 525 PWs) bands (ev): 4064 4065 -6.5426 0.1762 4.7072 5.3202 6.6981 9.4251 10.1990 11.4566 4066 13.4569 4067 4068 k = 0.3565-0.0790-0.0558 ( 522 PWs) bands (ev): 4069 4070 -6.1009 -0.8436 3.9781 5.6443 8.0134 8.2818 9.0398 11.8903 4071 13.9106 4072 4073 k = 0.3561-0.0797 0.2406 ( 519 PWs) bands (ev): 4074 4075 -5.7355 -0.6192 2.9488 4.0569 5.3363 10.1720 11.9318 12.0371 4076 13.7722 4077 4078 k = 0.3574-0.0777-0.6486 ( 510 PWs) bands (ev): 4079 4080 -4.1635 -2.5663 1.8680 2.8596 6.1852 9.9261 12.5055 13.7117 4081 14.0239 4082 4083 k = 0.3570-0.0784-0.3522 ( 521 PWs) bands (ev): 4084 4085 -5.0002 -2.1995 2.8081 4.7766 6.0946 9.4135 11.1316 12.1697 4086 13.7028 4087 4088 k = 0.3560 0.1994-0.1562 ( 519 PWs) bands (ev): 4089 4090 -5.7358 -0.6200 2.9553 4.0454 5.3403 10.1796 11.9384 12.0430 4091 13.7685 4092 4093 k = 0.3556 0.1987 0.1402 ( 522 PWs) bands (ev): 4094 4095 -5.9322 -1.5442 5.7670 5.7855 6.9864 8.4807 8.5080 9.6144 4096 15.7074 4097 4098 k = 0.3569 0.2007-0.7490 ( 520 PWs) bands (ev): 4099 4100 -4.9226 -2.0671 2.1154 4.6273 5.9500 10.0563 10.3762 13.1707 4101 15.2288 4102 4103 k = 0.3564 0.2000-0.4526 ( 510 PWs) bands (ev): 4104 4105 -4.4805 -1.9154 1.8750 3.5130 4.1455 9.7799 12.9688 14.3152 4106 14.9270 4107 4108 k = 0.3576-0.6359 0.1451 ( 510 PWs) bands (ev): 4109 4110 -4.1667 -2.5692 1.8698 2.8644 6.1962 9.9342 12.4989 13.7156 4111 14.0258 4112 4113 k = 0.3572-0.6365 0.4414 ( 520 PWs) bands (ev): 4114 4115 -4.9256 -2.0669 2.1126 4.6359 5.9562 10.0619 10.3766 13.1645 4116 15.2114 4117 4118 k = 0.3585-0.6345-0.4477 ( 520 PWs) bands (ev): 4119 4120 -4.9182 -2.0604 2.1203 4.6040 5.9261 10.0528 10.3685 13.1951 4121 15.2557 4122 4123 k = 0.3580-0.6352-0.1513 ( 510 PWs) bands (ev): 4124 4125 -4.1521 -2.5712 1.8592 2.8585 6.1953 9.8886 12.4935 13.6997 4126 14.0211 4127 4128 k = 0.3571-0.3574 0.0446 ( 521 PWs) bands (ev): 4129 4130 -5.0034 -2.1975 2.8035 4.7807 6.0955 9.4233 11.1439 12.1753 4131 13.7080 4132 4133 k = 0.3567-0.3581 0.3410 ( 510 PWs) bands (ev): 4134 4135 -4.4846 -1.9120 1.8714 3.5260 4.1396 9.7766 12.9698 14.3270 4136 14.9306 4137 4138 k = 0.3579-0.3561-0.5481 ( 510 PWs) bands (ev): 4139 4140 -4.1549 -2.5649 1.8606 2.8546 6.1830 9.8912 12.4981 13.7027 4141 14.0282 4142 4143 k = 0.3575-0.3568-0.2517 ( 520 PWs) bands (ev): 4144 4145 -4.5651 -3.1992 4.5790 4.7202 6.2141 9.2739 9.6445 10.4177 4146 15.6555 4147 4148 the Fermi energy is 8.2361 ev 4149 4150! total energy = -25.49950846 Ry 4151 Harris-Foulkes estimate = -25.49950850 Ry 4152 estimated scf accuracy < 0.00000006 Ry 4153 4154 convergence has been achieved in 4 iterations 4155 4156 Forces acting on atoms (cartesian axes, Ry/au): 4157 4158 atom 1 type 1 force = -0.00078465 -0.00034505 -0.00021634 4159 atom 2 type 1 force = 0.00078465 0.00034505 0.00021634 4160 4161 Total force = 0.001250 Total SCF correction = 0.000167 4162 SCF correction compared to forces is large: reduce conv_thr to get better values 4163 4164 4165 Computing stress (Cartesian axis) and pressure 4166 4167 total stress (Ry/bohr**3) (kbar) P= -0.00 4168 0.00000499 -0.00000006 -0.00000079 0.73 -0.01 -0.12 4169 -0.00000006 -0.00000263 0.00000913 -0.01 -0.39 1.34 4170 -0.00000079 0.00000913 -0.00000236 -0.12 1.34 -0.35 4171 4172 4173 Entering Dynamics; it = 15 time = 0.10164 pico-seconds 4174 4175 new lattice vectors (alat unit) : 4176 1.052633204 0.002629924 0.001511388 4177 0.550530545 0.899032675 0.002886566 4178 0.550619127 0.307513046 0.845000101 4179 new unit-cell volume = 274.5911 (a.u.)^3 4180 new positions in cryst coord 4181As 0.272307616 0.272524129 0.272324032 4182As -0.272307616 -0.272524129 -0.272324032 4183 new positions in cart coord (alat unit) 4184As 0.586619717 0.329467438 0.231312056 4185As -0.586619717 -0.329467438 -0.231312056 4186 4187 Ekin = 0.00008169 Ry T = 422.6 K Etot = -25.49942677 4188 new unit-cell volume = 274.59111 a.u.^3 ( 40.69020 Ang^3 ) 4189 density = 6.11323 g/cm^3 4190 4191CELL_PARAMETERS (alat= 7.01033623) 4192 1.052633204 0.002629924 0.001511388 4193 0.550530545 0.899032675 0.002886566 4194 0.550619127 0.307513046 0.845000101 4195 4196ATOMIC_POSITIONS (crystal) 4197As 0.272307616 0.272524129 0.272324032 4198As -0.272307616 -0.272524129 -0.272324032 4199 4200 4201 4202 Writing output data file pwscf.save 4203 NEW-OLD atomic charge density approx. for the potential 4204 extrapolated charge 9.98933, renormalised to 10.00000 4205 4206 total cpu time spent up to now is 47.4 secs 4207 4208 per-process dynamical memory: 5.4 Mb 4209 4210 Self-consistent Calculation 4211 4212 iteration # 1 ecut= 25.00 Ry beta= 0.70 4213 Davidson diagonalization with overlap 4214 ethr = 1.00E-06, avg # of iterations = 2.2 4215 4216 Threshold (ethr) on eigenvalues was too large: 4217 Diagonalizing with lowered threshold 4218 4219 Davidson diagonalization with overlap 4220 ethr = 1.33E-08, avg # of iterations = 2.0 4221 4222 total cpu time spent up to now is 48.3 secs 4223 4224 total energy = -25.49951125 Ry 4225 Harris-Foulkes estimate = -25.49327706 Ry 4226 estimated scf accuracy < 0.00000138 Ry 4227 4228 iteration # 2 ecut= 25.00 Ry beta= 0.70 4229 Davidson diagonalization with overlap 4230 ethr = 1.38E-08, avg # of iterations = 2.3 4231 4232 total cpu time spent up to now is 48.8 secs 4233 4234 total energy = -25.49951238 Ry 4235 Harris-Foulkes estimate = -25.49951266 Ry 4236 estimated scf accuracy < 0.00000059 Ry 4237 4238 iteration # 3 ecut= 25.00 Ry beta= 0.70 4239 Davidson diagonalization with overlap 4240 ethr = 5.86E-09, avg # of iterations = 1.2 4241 4242 total cpu time spent up to now is 49.2 secs 4243 4244 End of self-consistent calculation 4245 4246 k = 0.1185 0.0663 0.0466 ( 531 PWs) bands (ev): 4247 4248 -7.1193 1.7788 5.6081 5.6315 6.5399 9.9841 10.5549 10.5576 4249 14.5313 4250 4251 k = 0.1181 0.0656 0.3430 ( 522 PWs) bands (ev): 4252 4253 -6.1003 -0.8506 3.9935 5.6819 8.0687 8.3209 9.0766 11.8978 4254 13.9368 4255 4256 k = 0.1194 0.0677-0.5462 ( 520 PWs) bands (ev): 4257 4258 -4.5753 -3.1954 4.5920 4.7639 6.2590 9.3287 9.6846 10.4369 4259 15.6363 4260 4261 k = 0.1189 0.0670-0.2498 ( 525 PWs) bands (ev): 4262 4263 -6.5404 0.1836 4.7507 5.3196 6.7089 9.4407 10.2360 11.4825 4264 13.4779 4265 4266 k = 0.1180 0.3451-0.0545 ( 522 PWs) bands (ev): 4267 4268 -6.1000 -0.8464 3.9940 5.6756 8.0610 8.3175 9.0758 11.8974 4269 13.9396 4270 4271 k = 0.1175 0.3444 0.2419 ( 519 PWs) bands (ev): 4272 4273 -5.7289 -0.6101 2.9731 4.0426 5.3573 10.2016 11.9769 12.0650 4274 13.7853 4275 4276 k = 0.1188 0.3464-0.6473 ( 510 PWs) bands (ev): 4277 4278 -4.1491 -2.5660 1.8734 2.8726 6.2187 9.9370 12.5069 13.7293 4279 14.0361 4280 4281 k = 0.1184 0.3457-0.3509 ( 521 PWs) bands (ev): 4282 4283 -5.0019 -2.1907 2.8131 4.8061 6.1165 9.4384 11.2000 12.2135 4284 13.7257 4285 4286 k = 0.1196-0.4912 0.2487 ( 520 PWs) bands (ev): 4287 4288 -4.5754 -3.1907 4.5934 4.7576 6.2529 9.3220 9.6817 10.4353 4289 15.6388 4290 4291 k = 0.1192-0.4919 0.5451 ( 510 PWs) bands (ev): 4292 4293 -4.1495 -2.5629 1.8713 2.8724 6.2165 9.9342 12.4998 13.7262 4294 14.0392 4295 4296 k = 0.1205-0.4898-0.3440 ( 510 PWs) bands (ev): 4297 4298 -4.4648 -1.9065 1.8832 3.5070 4.1602 9.7911 12.9844 14.3210 4299 14.9457 4300 4301 k = 0.1200-0.4905-0.0477 ( 521 PWs) bands (ev): 4302 4303 -4.9976 -2.1917 2.8181 4.8005 6.1159 9.4210 11.1781 12.2076 4304 13.7141 4305 4306 k = 0.1191-0.2124 0.1476 ( 525 PWs) bands (ev): 4307 4308 -6.5400 0.1858 4.7449 5.3196 6.7129 9.4388 10.2299 11.4819 4309 13.4800 4310 4311 k = 0.1186-0.2131 0.4440 ( 521 PWs) bands (ev): 4312 4313 -5.0017 -2.1927 2.8151 4.8083 6.1149 9.4387 11.2042 12.2114 4314 13.7272 4315 4316 k = 0.1199-0.2110-0.4451 ( 521 PWs) bands (ev): 4317 4318 -4.9984 -2.1935 2.8204 4.8019 6.1147 9.4250 11.1864 12.2065 4319 13.7210 4320 4321 k = 0.1195-0.2117-0.1487 ( 525 PWs) bands (ev): 4322 4323 -6.5387 0.1943 4.7275 5.3278 6.7006 9.4354 10.2247 11.4803 4324 13.4743 4325 4326 k = 0.3565-0.0791-0.0556 ( 522 PWs) bands (ev): 4327 4328 -6.0956 -0.8383 3.9884 5.6645 8.0477 8.3056 9.0618 11.8908 4329 13.9289 4330 4331 k = 0.3561-0.0798 0.2408 ( 519 PWs) bands (ev): 4332 4333 -5.7277 -0.6107 2.9648 4.0582 5.3523 10.1912 11.9668 12.0583 4334 13.7880 4335 4336 k = 0.3574-0.0777-0.6484 ( 510 PWs) bands (ev): 4337 4338 -4.1513 -2.5586 1.8752 2.8667 6.2017 9.9383 12.5128 13.7352 4339 14.0458 4340 4341 k = 0.3570-0.0784-0.3520 ( 521 PWs) bands (ev): 4342 4343 -4.9954 -2.1865 2.8133 4.7939 6.1027 9.4237 11.1738 12.1998 4344 13.7245 4345 4346 k = 0.3560 0.1996-0.1567 ( 519 PWs) bands (ev): 4347 4348 -5.7282 -0.6106 2.9623 4.0639 5.3507 10.1940 11.9639 12.0559 4349 13.7853 4350 4351 k = 0.3556 0.1989 0.1397 ( 522 PWs) bands (ev): 4352 4353 -5.9274 -1.5372 5.7858 5.7995 7.0111 8.5056 8.5166 9.6359 4354 15.7227 4355 4356 k = 0.3568 0.2010-0.7495 ( 520 PWs) bands (ev): 4357 4358 -4.9172 -2.0565 2.1219 4.6440 5.9658 10.0782 10.3991 13.1960 4359 15.2322 4360 4361 k = 0.3564 0.2003-0.4531 ( 510 PWs) bands (ev): 4362 4363 -4.4688 -1.9078 1.8811 3.5304 4.1493 9.7906 12.9853 14.3349 4364 14.9542 4365 4366 k = 0.3576-0.6366 0.1466 ( 510 PWs) bands (ev): 4367 4368 -4.1519 -2.5564 1.8743 2.8658 6.2004 9.9344 12.5148 13.7343 4369 14.0461 4370 4371 k = 0.3572-0.6373 0.4429 ( 520 PWs) bands (ev): 4372 4373 -4.9172 -2.0542 2.1244 4.6381 5.9606 10.0786 10.3963 13.1992 4374 15.2395 4375 4376 k = 0.3585-0.6352-0.4462 ( 520 PWs) bands (ev): 4377 4378 -4.9135 -2.0550 2.1288 4.6267 5.9536 10.0724 10.3949 13.2048 4379 15.2646 4380 4381 k = 0.3581-0.6359-0.1498 ( 510 PWs) bands (ev): 4382 4383 -4.1445 -2.5606 1.8698 2.8654 6.2018 9.9235 12.5165 13.7239 4384 14.0332 4385 4386 k = 0.3571-0.3578 0.0455 ( 521 PWs) bands (ev): 4387 4388 -4.9944 -2.1867 2.8131 4.7947 6.1023 9.4200 11.1697 12.1987 4389 13.7192 4390 4391 k = 0.3567-0.3585 0.3419 ( 510 PWs) bands (ev): 4392 4393 -4.4680 -1.9046 1.8787 3.5242 4.1513 9.7866 12.9850 14.3349 4394 14.9536 4395 4396 k = 0.3579-0.3565-0.5473 ( 510 PWs) bands (ev): 4397 4398 -4.1443 -2.5598 1.8686 2.8660 6.2009 9.9245 12.5074 13.7218 4399 14.0358 4400 4401 k = 0.3575-0.3572-0.2509 ( 520 PWs) bands (ev): 4402 4403 -4.5636 -3.1879 4.5816 4.7422 6.2416 9.3044 9.6664 10.4206 4404 15.6613 4405 4406 the Fermi energy is 8.1185 ev 4407 4408! total energy = -25.49951241 Ry 4409 Harris-Foulkes estimate = -25.49951244 Ry 4410 estimated scf accuracy < 0.00000005 Ry 4411 4412 convergence has been achieved in 3 iterations 4413 4414 Forces acting on atoms (cartesian axes, Ry/au): 4415 4416 atom 1 type 1 force = -0.00068038 -0.00050291 -0.00033279 4417 atom 2 type 1 force = 0.00068038 0.00050291 0.00033279 4418 4419 Total force = 0.001286 Total SCF correction = 0.000131 4420 SCF correction compared to forces is large: reduce conv_thr to get better values 4421 4422 4423 Computing stress (Cartesian axis) and pressure 4424 4425 total stress (Ry/bohr**3) (kbar) P= 1.02 4426 0.00001100 -0.00000027 -0.00000219 1.62 -0.04 -0.32 4427 -0.00000027 0.00000356 -0.00000107 -0.04 0.52 -0.16 4428 -0.00000219 -0.00000107 0.00000632 -0.32 -0.16 0.93 4429 4430 4431 Entering Dynamics; it = 16 time = 0.10890 pico-seconds 4432 4433 new lattice vectors (alat unit) : 4434 1.052857150 0.002590956 0.001474373 4435 0.550640998 0.899636245 0.002866227 4436 0.550699530 0.307514950 0.845051320 4437 new unit-cell volume = 274.8637 (a.u.)^3 4438 new positions in cryst coord 4439As 0.272285429 0.272476104 0.272279767 4440As -0.272285429 -0.272476104 -0.272279767 4441 new positions in cart coord (alat unit) 4442As 0.586658514 0.329564957 0.231272805 4443As -0.586658514 -0.329564957 -0.231272805 4444 4445 Ekin = 0.00001827 Ry T = 394.5 K Etot = -25.49949413 4446 new unit-cell volume = 274.86371 a.u.^3 ( 40.73060 Ang^3 ) 4447 density = 6.10717 g/cm^3 4448 4449CELL_PARAMETERS (alat= 7.01033623) 4450 1.052857150 0.002590956 0.001474373 4451 0.550640998 0.899636245 0.002866227 4452 0.550699530 0.307514950 0.845051320 4453 4454ATOMIC_POSITIONS (crystal) 4455As 0.272285429 0.272476104 0.272279767 4456As -0.272285429 -0.272476104 -0.272279767 4457 4458 4459 4460 Writing output data file pwscf.save 4461 NEW-OLD atomic charge density approx. for the potential 4462 extrapolated charge 10.00992, renormalised to 10.00000 4463 4464 total cpu time spent up to now is 49.7 secs 4465 4466 per-process dynamical memory: 5.4 Mb 4467 4468 Self-consistent Calculation 4469 4470 iteration # 1 ecut= 25.00 Ry beta= 0.70 4471 Davidson diagonalization with overlap 4472 ethr = 1.00E-06, avg # of iterations = 1.8 4473 4474 Threshold (ethr) on eigenvalues was too large: 4475 Diagonalizing with lowered threshold 4476 4477 Davidson diagonalization with overlap 4478 ethr = 5.44E-09, avg # of iterations = 2.9 4479 4480 total cpu time spent up to now is 50.6 secs 4481 4482 total energy = -25.49951353 Ry 4483 Harris-Foulkes estimate = -25.50530481 Ry 4484 estimated scf accuracy < 0.00000042 Ry 4485 4486 iteration # 2 ecut= 25.00 Ry beta= 0.70 4487 Davidson diagonalization with overlap 4488 ethr = 4.19E-09, avg # of iterations = 3.0 4489 4490 total cpu time spent up to now is 51.2 secs 4491 4492 total energy = -25.49951388 Ry 4493 Harris-Foulkes estimate = -25.49951407 Ry 4494 estimated scf accuracy < 0.00000051 Ry 4495 4496 iteration # 3 ecut= 25.00 Ry beta= 0.70 4497 Davidson diagonalization with overlap 4498 ethr = 4.19E-09, avg # of iterations = 1.0 4499 4500 total cpu time spent up to now is 51.5 secs 4501 4502 total energy = -25.49951386 Ry 4503 Harris-Foulkes estimate = -25.49951390 Ry 4504 estimated scf accuracy < 0.00000012 Ry 4505 4506 iteration # 4 ecut= 25.00 Ry beta= 0.70 4507 Davidson diagonalization with overlap 4508 ethr = 1.19E-09, avg # of iterations = 1.0 4509 4510 total cpu time spent up to now is 51.9 secs 4511 4512 End of self-consistent calculation 4513 4514 k = 0.1185 0.0663 0.0466 ( 531 PWs) bands (ev): 4515 4516 -7.1235 1.7607 5.5964 5.6214 6.5248 9.9715 10.5402 10.5429 4517 14.5143 4518 4519 k = 0.1181 0.0656 0.3429 ( 522 PWs) bands (ev): 4520 4521 -6.1048 -0.8620 3.9842 5.6710 8.0512 8.3019 9.0574 11.8797 4522 13.9229 4523 4524 k = 0.1193 0.0677-0.5461 ( 520 PWs) bands (ev): 4525 4526 -4.5802 -3.2041 4.5812 4.7528 6.2430 9.3101 9.6655 10.4185 4527 15.6250 4528 4529 k = 0.1189 0.0670-0.2498 ( 525 PWs) bands (ev): 4530 4531 -6.5450 0.1703 4.7384 5.3090 6.6961 9.4220 10.2228 11.4642 4532 13.4618 4533 4534 k = 0.1180 0.3448-0.0544 ( 522 PWs) bands (ev): 4535 4536 -6.1058 -0.8613 3.9862 5.6696 8.0493 8.3027 9.0608 11.8813 4537 13.9277 4538 4539 k = 0.1175 0.3441 0.2419 ( 519 PWs) bands (ev): 4540 4541 -5.7346 -0.6235 2.9663 4.0328 5.3439 10.1908 11.9568 12.0480 4542 13.7663 4543 4544 k = 0.1188 0.3462-0.6471 ( 510 PWs) bands (ev): 4545 4546 -4.1561 -2.5763 1.8657 2.8647 6.2064 9.9180 12.4923 13.7080 4547 14.0163 4548 4549 k = 0.1184 0.3455-0.3508 ( 521 PWs) bands (ev): 4550 4551 -5.0087 -2.2033 2.8081 4.7957 6.1069 9.4230 11.1839 12.1975 4552 13.7112 4553 4554 k = 0.1196-0.4908 0.2486 ( 520 PWs) bands (ev): 4555 4556 -4.5836 -3.2015 4.5855 4.7526 6.2416 9.3104 9.6673 10.4215 4557 15.6206 4558 4559 k = 0.1192-0.4915 0.5450 ( 510 PWs) bands (ev): 4560 4561 -4.1584 -2.5729 1.8654 2.8646 6.2045 9.9189 12.4869 13.7086 4562 14.0222 4563 4564 k = 0.1204-0.4894-0.3441 ( 510 PWs) bands (ev): 4565 4566 -4.4734 -1.9145 1.8732 3.4982 4.1500 9.7824 12.9650 14.2996 4567 14.9214 4568 4569 k = 0.1200-0.4901-0.0478 ( 521 PWs) bands (ev): 4570 4571 -5.0055 -2.2027 2.8118 4.7901 6.1071 9.4070 11.1634 12.1941 4572 13.7008 4573 4574 k = 0.1190-0.2123 0.1476 ( 525 PWs) bands (ev): 4575 4576 -6.5451 0.1695 4.7391 5.3067 6.7023 9.4217 10.2198 11.4643 4577 13.4648 4578 4579 k = 0.1186-0.2130 0.4440 ( 521 PWs) bands (ev): 4580 4581 -5.0077 -2.2033 2.8082 4.7957 6.1021 9.4229 11.1847 12.1935 4582 13.7138 4583 4584 k = 0.1199-0.2109-0.4451 ( 521 PWs) bands (ev): 4585 4586 -5.0043 -2.2029 2.8136 4.7877 6.1024 9.4058 11.1622 12.1896 4587 13.7055 4588 4589 k = 0.1195-0.2116-0.1488 ( 525 PWs) bands (ev): 4590 4591 -6.5437 0.1809 4.7172 5.3160 6.6878 9.4168 10.2122 11.4637 4592 13.4596 4593 4594 k = 0.3564-0.0790-0.0556 ( 522 PWs) bands (ev): 4595 4596 -6.1006 -0.8511 3.9804 5.6548 8.0322 8.2886 9.0451 11.8710 4597 13.9164 4598 4599 k = 0.3560-0.0797 0.2408 ( 519 PWs) bands (ev): 4600 4601 -5.7329 -0.6255 2.9564 4.0523 5.3379 10.1797 11.9451 12.0387 4602 13.7675 4603 4604 k = 0.3573-0.0777-0.6483 ( 510 PWs) bands (ev): 4605 4606 -4.1576 -2.5691 1.8683 2.8572 6.1863 9.9179 12.5014 13.7171 4607 14.0268 4608 4609 k = 0.3569-0.0784-0.3520 ( 521 PWs) bands (ev): 4610 4611 -5.0014 -2.1968 2.8068 4.7815 6.0910 9.4033 11.1517 12.1841 4612 13.7078 4613 4614 k = 0.3559 0.1995-0.1566 ( 519 PWs) bands (ev): 4615 4616 -5.7335 -0.6253 2.9570 4.0521 5.3382 10.1845 11.9453 12.0392 4617 13.7649 4618 4619 k = 0.3555 0.1988 0.1398 ( 522 PWs) bands (ev): 4620 4621 -5.9319 -1.5494 5.7754 5.7895 6.9957 8.4917 8.5014 9.6168 4622 15.7078 4623 4624 k = 0.3567 0.2009-0.7493 ( 520 PWs) bands (ev): 4625 4626 -4.9220 -2.0691 2.1162 4.6328 5.9503 10.0603 10.3809 13.1792 4627 15.2204 4628 4629 k = 0.3563 0.2002-0.4530 ( 510 PWs) bands (ev): 4630 4631 -4.4754 -1.9183 1.8723 3.5190 4.1395 9.7823 12.9652 14.3111 4632 14.9306 4633 4634 k = 0.3575-0.6361 0.1464 ( 510 PWs) bands (ev): 4635 4636 -4.1594 -2.5683 1.8684 2.8583 6.1897 9.9178 12.5007 13.7176 4637 14.0280 4638 4639 k = 0.3571-0.6368 0.4428 ( 520 PWs) bands (ev): 4640 4641 -4.9230 -2.0673 2.1168 4.6317 5.9484 10.0624 10.3791 13.1799 4642 15.2186 4643 4644 k = 0.3584-0.6348-0.4463 ( 520 PWs) bands (ev): 4645 4646 -4.9189 -2.0676 2.1229 4.6172 5.9396 10.0556 10.3769 13.1855 4647 15.2506 4648 4649 k = 0.3579-0.6354-0.1499 ( 510 PWs) bands (ev): 4650 4651 -4.1515 -2.5719 1.8624 2.8580 6.1909 9.9064 12.5002 13.7042 4652 14.0128 4653 4654 k = 0.3570-0.3576 0.0454 ( 521 PWs) bands (ev): 4655 4656 -5.0016 -2.1967 2.8051 4.7838 6.0908 9.4045 11.1538 12.1846 4657 13.7058 4658 4659 k = 0.3566-0.3583 0.3418 ( 510 PWs) bands (ev): 4660 4661 -4.4758 -1.9154 1.8693 3.5194 4.1385 9.7782 12.9652 14.3147 4662 14.9325 4663 4664 k = 0.3578-0.3562-0.5473 ( 510 PWs) bands (ev): 4665 4666 -4.1520 -2.5693 1.8621 2.8568 6.1856 9.9073 12.4955 13.7045 4667 14.0174 4668 4669 k = 0.3574-0.3569-0.2510 ( 520 PWs) bands (ev): 4670 4671 -4.5712 -3.1954 4.5713 4.7333 6.2277 9.2889 9.6495 10.4026 4672 15.6481 4673 4674 the Fermi energy is 8.2392 ev 4675 4676! total energy = -25.49951386 Ry 4677 Harris-Foulkes estimate = -25.49951386 Ry 4678 estimated scf accuracy < 0.00000002 Ry 4679 4680 convergence has been achieved in 4 iterations 4681 4682 Forces acting on atoms (cartesian axes, Ry/au): 4683 4684 atom 1 type 1 force = -0.00044223 -0.00019594 -0.00003275 4685 atom 2 type 1 force = 0.00044223 0.00019594 0.00003275 4686 4687 Total force = 0.000686 Total SCF correction = 0.000097 4688 SCF correction compared to forces is large: reduce conv_thr to get better values 4689 4690 4691 Computing stress (Cartesian axis) and pressure 4692 4693 total stress (Ry/bohr**3) (kbar) P= 0.18 4694 0.00000592 -0.00000083 0.00000006 0.87 -0.12 0.01 4695 -0.00000083 -0.00000053 0.00000191 -0.12 -0.08 0.28 4696 0.00000006 0.00000191 -0.00000167 0.01 0.28 -0.25 4697 4698 4699 Entering Dynamics; it = 17 time = 0.11616 pico-seconds 4700 4701 new lattice vectors (alat unit) : 4702 1.053161150 0.002581156 0.001476619 4703 0.550782578 0.899625101 0.002888928 4704 0.550818217 0.307530504 0.845043149 4705 new unit-cell volume = 274.9358 (a.u.)^3 4706 new positions in cryst coord 4707As 0.272212965 0.272427734 0.272273337 4708As -0.272212965 -0.272427734 -0.272273337 4709 new positions in cart coord (alat unit) 4710As 0.586705683 0.329517809 0.231271697 4711As -0.586705683 -0.329517809 -0.231271697 4712 4713 Ekin = 0.00000312 Ry T = 369.9 K Etot = -25.49951074 4714 new unit-cell volume = 274.93580 a.u.^3 ( 40.74128 Ang^3 ) 4715 density = 6.10557 g/cm^3 4716 4717CELL_PARAMETERS (alat= 7.01033623) 4718 1.053161150 0.002581156 0.001476619 4719 0.550782578 0.899625101 0.002888928 4720 0.550818217 0.307530504 0.845043149 4721 4722ATOMIC_POSITIONS (crystal) 4723As 0.272212965 0.272427734 0.272273337 4724As -0.272212965 -0.272427734 -0.272273337 4725 4726 4727 4728 Writing output data file pwscf.save 4729 NEW-OLD atomic charge density approx. for the potential 4730 extrapolated charge 10.00262, renormalised to 10.00000 4731 4732 total cpu time spent up to now is 52.4 secs 4733 4734 per-process dynamical memory: 5.4 Mb 4735 4736 Self-consistent Calculation 4737 4738 iteration # 1 ecut= 25.00 Ry beta= 0.70 4739 Davidson diagonalization with overlap 4740 ethr = 1.00E-06, avg # of iterations = 1.1 4741 4742 Threshold (ethr) on eigenvalues was too large: 4743 Diagonalizing with lowered threshold 4744 4745 Davidson diagonalization with overlap 4746 ethr = 9.43E-10, avg # of iterations = 3.8 4747 4748 total cpu time spent up to now is 53.4 secs 4749 4750 End of self-consistent calculation 4751 4752 k = 0.1185 0.0663 0.0466 ( 531 PWs) bands (ev): 4753 4754 -7.1235 1.7554 5.5987 5.6189 6.5200 9.9710 10.5377 10.5396 4755 14.5108 4756 4757 k = 0.1180 0.0656 0.3430 ( 522 PWs) bands (ev): 4758 4759 -6.1046 -0.8643 3.9819 5.6709 8.0478 8.2970 9.0512 11.8725 4760 13.9206 4761 4762 k = 0.1193 0.0677-0.5461 ( 520 PWs) bands (ev): 4763 4764 -4.5806 -3.2041 4.5773 4.7524 6.2388 9.3064 9.6585 10.4095 4765 15.6188 4766 4767 k = 0.1189 0.0670-0.2498 ( 525 PWs) bands (ev): 4768 4769 -6.5451 0.1692 4.7371 5.3051 6.6925 9.4142 10.2213 11.4593 4770 13.4560 4771 4772 k = 0.1179 0.3448-0.0544 ( 522 PWs) bands (ev): 4773 4774 -6.1055 -0.8637 3.9833 5.6701 8.0461 8.2978 9.0540 11.8752 4775 13.9247 4776 4777 k = 0.1175 0.3441 0.2419 ( 519 PWs) bands (ev): 4778 4779 -5.7340 -0.6284 2.9652 4.0343 5.3382 10.1904 11.9527 12.0429 4780 13.7579 4781 4782 k = 0.1187 0.3462-0.6472 ( 510 PWs) bands (ev): 4783 4784 -4.1556 -2.5777 1.8640 2.8612 6.2011 9.9135 12.4903 13.7045 4785 14.0098 4786 4787 k = 0.1183 0.3455-0.3508 ( 521 PWs) bands (ev): 4788 4789 -5.0089 -2.2032 2.8072 4.7902 6.1037 9.4139 11.1767 12.1957 4790 13.7060 4791 4792 k = 0.1195-0.4908 0.2486 ( 520 PWs) bands (ev): 4793 4794 -4.5831 -3.2026 4.5813 4.7525 6.2375 9.3067 9.6601 10.4129 4795 15.6144 4796 4797 k = 0.1191-0.4915 0.5450 ( 510 PWs) bands (ev): 4798 4799 -4.1575 -2.5749 1.8639 2.8609 6.1996 9.9134 12.4861 13.7057 4800 14.0153 4801 4802 k = 0.1204-0.4894-0.3441 ( 510 PWs) bands (ev): 4803 4804 -4.4729 -1.9168 1.8691 3.4996 4.1445 9.7818 12.9587 14.2912 4805 14.9167 4806 4807 k = 0.1200-0.4901-0.0477 ( 521 PWs) bands (ev): 4808 4809 -5.0053 -2.2044 2.8116 4.7858 6.1030 9.4004 11.1598 12.1903 4810 13.6970 4811 4812 k = 0.1190-0.2123 0.1476 ( 525 PWs) bands (ev): 4813 4814 -6.5451 0.1679 4.7382 5.3030 6.6983 9.4144 10.2188 11.4588 4815 13.4582 4816 4817 k = 0.1186-0.2130 0.4440 ( 521 PWs) bands (ev): 4818 4819 -5.0079 -2.2033 2.8070 4.7905 6.0991 9.4130 11.1778 12.1924 4820 13.7079 4821 4822 k = 0.1198-0.2109-0.4451 ( 521 PWs) bands (ev): 4823 4824 -5.0043 -2.2040 2.8126 4.7836 6.0988 9.3981 11.1584 12.1874 4825 13.7007 4826 4827 k = 0.1194-0.2116-0.1488 ( 525 PWs) bands (ev): 4828 4829 -6.5437 0.1772 4.7192 5.3115 6.6855 9.4109 10.2122 11.4572 4830 13.4526 4831 4832 k = 0.3563-0.0790-0.0556 ( 522 PWs) bands (ev): 4833 4834 -6.1009 -0.8544 3.9773 5.6576 8.0306 8.2851 9.0393 11.8682 4835 13.9138 4836 4837 k = 0.3559-0.0797 0.2408 ( 519 PWs) bands (ev): 4838 4839 -5.7329 -0.6292 2.9563 4.0514 5.3328 10.1799 11.9419 12.0353 4840 13.7602 4841 4842 k = 0.3572-0.0776-0.6483 ( 510 PWs) bands (ev): 4843 4844 -4.1578 -2.5704 1.8664 2.8549 6.1831 9.9146 12.4978 13.7115 4845 14.0193 4846 4847 k = 0.3568-0.0783-0.3520 ( 521 PWs) bands (ev): 4848 4849 -5.0021 -2.1984 2.8072 4.7774 6.0890 9.3980 11.1479 12.1817 4850 13.7038 4851 4852 k = 0.3558 0.1995-0.1566 ( 519 PWs) bands (ev): 4853 4854 -5.7336 -0.6284 2.9568 4.0509 5.3330 10.1841 11.9419 12.0363 4855 13.7586 4856 4857 k = 0.3554 0.1988 0.1398 ( 522 PWs) bands (ev): 4858 4859 -5.9314 -1.5548 5.7778 5.7883 6.9953 8.4876 8.4981 9.6115 4860 15.7030 4861 4862 k = 0.3566 0.2009-0.7493 ( 520 PWs) bands (ev): 4863 4864 -4.9212 -2.0739 2.1164 4.6320 5.9463 10.0560 10.3783 13.1761 4865 15.2159 4866 4867 k = 0.3562 0.2002-0.4530 ( 510 PWs) bands (ev): 4868 4869 -4.4766 -1.9172 1.8678 3.5179 4.1360 9.7810 12.9595 14.3029 4870 14.9224 4871 4872 k = 0.3574-0.6361 0.1464 ( 510 PWs) bands (ev): 4873 4874 -4.1597 -2.5695 1.8666 2.8559 6.1866 9.9143 12.4974 13.7117 4875 14.0207 4876 4877 k = 0.3570-0.6368 0.4428 ( 520 PWs) bands (ev): 4878 4879 -4.9220 -2.0723 2.1166 4.6313 5.9445 10.0579 10.3770 13.1773 4880 15.2134 4881 4882 k = 0.3583-0.6347-0.4463 ( 520 PWs) bands (ev): 4883 4884 -4.9181 -2.0725 2.1214 4.6186 5.9363 10.0516 10.3753 13.1834 4885 15.2409 4886 4887 k = 0.3578-0.6354-0.1499 ( 510 PWs) bands (ev): 4888 4889 -4.1522 -2.5732 1.8615 2.8551 6.1882 9.9024 12.4981 13.7004 4890 14.0074 4891 4892 k = 0.3569-0.3576 0.0454 ( 521 PWs) bands (ev): 4893 4894 -5.0020 -2.1989 2.8060 4.7798 6.0885 9.3994 11.1504 12.1813 4895 13.7022 4896 4897 k = 0.3565-0.3583 0.3418 ( 510 PWs) bands (ev): 4898 4899 -4.4762 -1.9157 1.8653 3.5185 4.1346 9.7775 12.9593 14.3057 4900 14.9251 4901 4902 k = 0.3577-0.3562-0.5473 ( 510 PWs) bands (ev): 4903 4904 -4.1522 -2.5713 1.8612 2.8538 6.1831 9.9025 12.4943 13.7014 4905 14.0115 4906 4907 k = 0.3573-0.3569-0.2509 ( 520 PWs) bands (ev): 4908 4909 -4.5710 -3.1985 4.5689 4.7355 6.2248 9.2872 9.6440 10.3972 4910 15.6384 4911 4912 the Fermi energy is 8.2350 ev 4913 4914! total energy = -25.49951471 Ry 4915 Harris-Foulkes estimate = -25.50104564 Ry 4916 estimated scf accuracy < 0.00000007 Ry 4917 4918 convergence has been achieved in 1 iterations 4919 4920 Forces acting on atoms (cartesian axes, Ry/au): 4921 4922 atom 1 type 1 force = -0.00019498 -0.00010605 0.00000490 4923 atom 2 type 1 force = 0.00019498 0.00010605 -0.00000490 4924 4925 Total force = 0.000314 Total SCF correction = 0.000198 4926 SCF correction compared to forces is large: reduce conv_thr to get better values 4927 4928 4929 Computing stress (Cartesian axis) and pressure 4930 4931 total stress (Ry/bohr**3) (kbar) P= -0.69 4932 -0.00000118 -0.00000158 -0.00000032 -0.17 -0.23 -0.05 4933 -0.00000158 -0.00000607 0.00000164 -0.23 -0.89 0.24 4934 -0.00000032 0.00000164 -0.00000691 -0.05 0.24 -1.02 4935 4936 4937 Entering Dynamics; it = 18 time = 0.12342 pico-seconds 4938 4939 new lattice vectors (alat unit) : 4940 1.053111053 0.002549993 0.001472074 4941 0.550717629 0.899532990 0.002927497 4942 0.550780701 0.307521924 0.844972337 4943 new unit-cell volume = 274.8727 (a.u.)^3 4944 new positions in cryst coord 4945As 0.272142378 0.272359129 0.272277368 4946As -0.272142378 -0.272359129 -0.272277368 4947 new positions in cart coord (alat unit) 4948As 0.586554240 0.329421243 0.231264789 4949As -0.586554240 -0.329421243 -0.231264789 4950 4951 Ekin = 0.00000371 Ry T = 348.1 K Etot = -25.49951100 4952 new unit-cell volume = 274.87267 a.u.^3 ( 40.73193 Ang^3 ) 4953 density = 6.10697 g/cm^3 4954 4955CELL_PARAMETERS (alat= 7.01033623) 4956 1.053111053 0.002549993 0.001472074 4957 0.550717629 0.899532990 0.002927497 4958 0.550780701 0.307521924 0.844972337 4959 4960ATOMIC_POSITIONS (crystal) 4961As 0.272142378 0.272359129 0.272277368 4962As -0.272142378 -0.272359129 -0.272277368 4963 4964 4965 4966 Writing output data file pwscf.save 4967 NEW-OLD atomic charge density approx. for the potential 4968 extrapolated charge 9.99770, renormalised to 10.00000 4969 4970 total cpu time spent up to now is 53.9 secs 4971 4972 per-process dynamical memory: 5.4 Mb 4973 4974 Self-consistent Calculation 4975 4976 iteration # 1 ecut= 25.00 Ry beta= 0.70 4977 Davidson diagonalization with overlap 4978 ethr = 1.00E-06, avg # of iterations = 1.1 4979 4980 Threshold (ethr) on eigenvalues was too large: 4981 Diagonalizing with lowered threshold 4982 4983 Davidson diagonalization with overlap 4984 ethr = 2.77E-09, avg # of iterations = 3.2 4985 4986 total cpu time spent up to now is 54.9 secs 4987 4988 total energy = -25.49951509 Ry 4989 Harris-Foulkes estimate = -25.49817396 Ry 4990 estimated scf accuracy < 0.00000017 Ry 4991 4992 iteration # 2 ecut= 25.00 Ry beta= 0.70 4993 Davidson diagonalization with overlap 4994 ethr = 1.69E-09, avg # of iterations = 2.0 4995 4996 total cpu time spent up to now is 55.4 secs 4997 4998 End of self-consistent calculation 4999 5000 k = 0.1185 0.0663 0.0466 ( 531 PWs) bands (ev): 5001 5002 -7.1212 1.7574 5.6037 5.6225 6.5222 9.9780 10.5418 10.5440 5003 14.5141 5004 5005 k = 0.1181 0.0656 0.3430 ( 522 PWs) bands (ev): 5006 5007 -6.1020 -0.8616 3.9850 5.6760 8.0508 8.2996 9.0514 11.8755 5008 13.9270 5009 5010 k = 0.1193 0.0677-0.5462 ( 520 PWs) bands (ev): 5011 5012 -4.5780 -3.2008 4.5803 4.7568 6.2405 9.3104 9.6585 10.4107 5013 15.6219 5014 5015 k = 0.1189 0.0670-0.2498 ( 525 PWs) bands (ev): 5016 5017 -6.5428 0.1729 4.7407 5.3070 6.6968 9.4147 10.2271 11.4617 5018 13.4589 5019 5020 k = 0.1179 0.3449-0.0544 ( 522 PWs) bands (ev): 5021 5022 -6.1028 -0.8614 3.9856 5.6763 8.0502 8.3005 9.0533 11.8786 5023 13.9295 5024 5025 k = 0.1175 0.3441 0.2419 ( 519 PWs) bands (ev): 5026 5027 -5.7311 -0.6268 2.9691 4.0389 5.3382 10.1977 11.9566 12.0464 5028 13.7582 5029 5030 k = 0.1188 0.3463-0.6472 ( 510 PWs) bands (ev): 5031 5032 -4.1524 -2.5745 1.8664 2.8629 6.2032 9.9162 12.4956 13.7094 5033 14.0126 5034 5035 k = 0.1183 0.3456-0.3508 ( 521 PWs) bands (ev): 5036 5037 -5.0060 -2.2001 2.8113 4.7911 6.1067 9.4140 11.1793 12.2006 5038 13.7094 5039 5040 k = 0.1195-0.4909 0.2487 ( 520 PWs) bands (ev): 5041 5042 -4.5794 -3.2008 4.5834 4.7576 6.2400 9.3112 9.6598 10.4140 5043 15.6180 5044 5045 k = 0.1191-0.4916 0.5451 ( 510 PWs) bands (ev): 5046 5047 -4.1535 -2.5729 1.8666 2.8625 6.2023 9.9155 12.4936 13.7109 5048 14.0167 5049 5050 k = 0.1204-0.4895-0.3441 ( 510 PWs) bands (ev): 5051 5052 -4.4700 -1.9132 1.8699 3.5042 4.1452 9.7889 12.9612 14.2918 5053 14.9199 5054 5055 k = 0.1199-0.4902-0.0477 ( 521 PWs) bands (ev): 5056 5057 -5.0025 -2.2014 2.8159 4.7863 6.1060 9.4014 11.1634 12.1952 5058 13.7019 5059 5060 k = 0.1190-0.2123 0.1476 ( 525 PWs) bands (ev): 5061 5062 -6.5428 0.1713 4.7424 5.3055 6.7010 9.4154 10.2259 11.4609 5063 13.4599 5064 5065 k = 0.1186-0.2130 0.4440 ( 521 PWs) bands (ev): 5066 5067 -5.0052 -2.2000 2.8107 4.7914 6.1032 9.4127 11.1802 12.1985 5068 13.7104 5069 5070 k = 0.1198-0.2109-0.4452 ( 521 PWs) bands (ev): 5071 5072 -5.0019 -2.2004 2.8160 4.7846 6.1031 9.3985 11.1616 12.1941 5073 13.7037 5074 5075 k = 0.1194-0.2116-0.1488 ( 525 PWs) bands (ev): 5076 5077 -6.5415 0.1803 4.7243 5.3137 6.6883 9.4120 10.2200 11.4596 5078 13.4544 5079 5080 k = 0.3564-0.0790-0.0556 ( 522 PWs) bands (ev): 5081 5082 -6.0983 -0.8529 3.9801 5.6646 8.0360 8.2885 9.0392 11.8714 5083 13.9189 5084 5085 k = 0.3559-0.0797 0.2408 ( 519 PWs) bands (ev): 5086 5087 -5.7299 -0.6277 2.9606 4.0550 5.3330 10.1874 11.9466 12.0389 5088 13.7606 5089 5090 k = 0.3572-0.0776-0.6484 ( 510 PWs) bands (ev): 5091 5092 -4.1543 -2.5674 1.8685 2.8567 6.1857 9.9171 12.5022 13.7161 5093 14.0222 5094 5095 k = 0.3568-0.0783-0.3520 ( 521 PWs) bands (ev): 5096 5097 -4.9995 -2.1954 2.8112 4.7787 6.0925 9.3987 11.1522 12.1873 5098 13.7077 5099 5100 k = 0.3558 0.1995-0.1566 ( 519 PWs) bands (ev): 5101 5102 -5.7306 -0.6267 2.9611 4.0539 5.3333 10.1901 11.9467 12.0403 5103 13.7602 5104 5105 k = 0.3554 0.1988 0.1398 ( 522 PWs) bands (ev): 5106 5107 -5.9278 -1.5554 5.7839 5.7924 7.0019 8.4895 8.5002 9.6135 5108 15.7082 5109 5110 k = 0.3566 0.2010-0.7494 ( 520 PWs) bands (ev): 5111 5112 -4.9169 -2.0739 2.1203 4.6356 5.9475 10.0585 10.3833 13.1819 5113 15.2197 5114 5115 k = 0.3562 0.2003-0.4530 ( 510 PWs) bands (ev): 5116 5117 -4.4737 -1.9121 1.8673 3.5209 4.1373 9.7866 12.9619 14.3041 5118 14.9254 5119 5120 k = 0.3574-0.6362 0.1465 ( 510 PWs) bands (ev): 5121 5122 -4.1559 -2.5669 1.8688 2.8576 6.1887 9.9170 12.5019 13.7161 5123 14.0235 5124 5125 k = 0.3570-0.6369 0.4429 ( 520 PWs) bands (ev): 5126 5127 -4.9175 -2.0729 2.1199 4.6357 5.9466 10.0597 10.3827 13.1830 5128 15.2165 5129 5130 k = 0.3582-0.6348-0.4463 ( 520 PWs) bands (ev): 5131 5132 -4.9137 -2.0734 2.1245 4.6238 5.9392 10.0535 10.3812 13.1885 5133 15.2427 5134 5135 k = 0.3578-0.6355-0.1499 ( 510 PWs) bands (ev): 5136 5137 -4.1487 -2.5706 1.8640 2.8570 6.1902 9.9061 12.5030 13.7051 5138 14.0103 5139 5140 k = 0.3569-0.3576 0.0454 ( 521 PWs) bands (ev): 5141 5142 -4.9993 -2.1963 2.8106 4.7807 6.0919 9.4003 11.1549 12.1863 5143 13.7070 5144 5145 k = 0.3565-0.3583 0.3418 ( 510 PWs) bands (ev): 5146 5147 -4.4730 -1.9122 1.8659 3.5220 4.1357 9.7846 12.9617 14.3058 5148 14.9282 5149 5150 k = 0.3577-0.3562-0.5473 ( 510 PWs) bands (ev): 5151 5152 -4.1483 -2.5697 1.8640 2.8558 6.1864 9.9055 12.5014 13.7067 5153 14.0131 5154 5155 k = 0.3573-0.3569-0.2509 ( 520 PWs) bands (ev): 5156 5157 -4.5678 -3.1970 4.5712 4.7416 6.2283 9.2929 9.6445 10.3987 5158 15.6412 5159 5160 the Fermi energy is 8.2380 ev 5161 5162! total energy = -25.49951518 Ry 5163 Harris-Foulkes estimate = -25.49951521 Ry 5164 estimated scf accuracy < 0.00000005 Ry 5165 5166 convergence has been achieved in 2 iterations 5167 5168 Forces acting on atoms (cartesian axes, Ry/au): 5169 5170 atom 1 type 1 force = 0.00000123 -0.00000357 0.00003170 5171 atom 2 type 1 force = -0.00000123 0.00000357 -0.00003170 5172 5173 Total force = 0.000045 Total SCF correction = 0.000234 5174 SCF correction compared to forces is large: reduce conv_thr to get better values 5175 5176 5177 Computing stress (Cartesian axis) and pressure 5178 5179 total stress (Ry/bohr**3) (kbar) P= -0.37 5180 0.00000053 -0.00000151 -0.00000043 0.08 -0.22 -0.06 5181 -0.00000151 -0.00000381 0.00000148 -0.22 -0.56 0.22 5182 -0.00000043 0.00000148 -0.00000434 -0.06 0.22 -0.64 5183 5184 5185 Entering Dynamics; it = 19 time = 0.13068 pico-seconds 5186 5187 new lattice vectors (alat unit) : 5188 1.053118428 0.002498750 0.001461769 5189 0.550703836 0.899386539 0.002979647 5190 0.550773854 0.307512783 0.844857176 5191 new unit-cell volume = 274.7958 (a.u.)^3 5192 new positions in cryst coord 5193As 0.272140923 0.272355677 0.272286899 5194As -0.272140923 -0.272355677 -0.272286899 5195 new positions in cart coord (alat unit) 5196As 0.586552442 0.329364744 0.231252871 5197As -0.586552442 -0.329364744 -0.231252871 5198 5199 Ekin = 0.00000294 Ry T = 328.8 K Etot = -25.49951224 5200 new unit-cell volume = 274.79579 a.u.^3 ( 40.72053 Ang^3 ) 5201 density = 6.10868 g/cm^3 5202 5203CELL_PARAMETERS (alat= 7.01033623) 5204 1.053118428 0.002498750 0.001461769 5205 0.550703836 0.899386539 0.002979647 5206 0.550773854 0.307512783 0.844857176 5207 5208ATOMIC_POSITIONS (crystal) 5209As 0.272140923 0.272355677 0.272286899 5210As -0.272140923 -0.272355677 -0.272286899 5211 5212 5213 5214 Writing output data file pwscf.save 5215 NEW-OLD atomic charge density approx. for the potential 5216 extrapolated charge 9.99720, renormalised to 10.00000 5217 5218 total cpu time spent up to now is 55.9 secs 5219 5220 per-process dynamical memory: 5.4 Mb 5221 5222 Self-consistent Calculation 5223 5224 iteration # 1 ecut= 25.00 Ry beta= 0.70 5225 Davidson diagonalization with overlap 5226 ethr = 1.00E-06, avg # of iterations = 1.0 5227 5228 Threshold (ethr) on eigenvalues was too large: 5229 Diagonalizing with lowered threshold 5230 5231 Davidson diagonalization with overlap 5232 ethr = 1.10E-09, avg # of iterations = 3.1 5233 5234 total cpu time spent up to now is 56.9 secs 5235 5236 total energy = -25.49951538 Ry 5237 Harris-Foulkes estimate = -25.49788123 Ry 5238 estimated scf accuracy < 0.00000011 Ry 5239 5240 iteration # 2 ecut= 25.00 Ry beta= 0.70 5241 Davidson diagonalization with overlap 5242 ethr = 1.15E-09, avg # of iterations = 2.2 5243 5244 total cpu time spent up to now is 57.4 secs 5245 5246 End of self-consistent calculation 5247 5248 k = 0.1185 0.0663 0.0466 ( 531 PWs) bands (ev): 5249 5250 -7.1199 1.7620 5.6081 5.6249 6.5261 9.9821 10.5462 10.5481 5251 14.5193 5252 5253 k = 0.1181 0.0656 0.3430 ( 522 PWs) bands (ev): 5254 5255 -6.1004 -0.8576 3.9871 5.6785 8.0543 8.3038 9.0553 11.8804 5256 13.9309 5257 5258 k = 0.1193 0.0677-0.5463 ( 520 PWs) bands (ev): 5259 5260 -4.5757 -3.1981 4.5828 4.7590 6.2436 9.3141 9.6621 10.4145 5261 15.6257 5262 5263 k = 0.1189 0.0670-0.2498 ( 525 PWs) bands (ev): 5264 5265 -6.5413 0.1770 4.7431 5.3101 6.7003 9.4191 10.2304 11.4660 5266 13.4628 5267 5268 k = 0.1180 0.3449-0.0545 ( 522 PWs) bands (ev): 5269 5270 -6.1011 -0.8575 3.9877 5.6789 8.0539 8.3046 9.0569 11.8832 5271 13.9331 5272 5273 k = 0.1175 0.3442 0.2420 ( 519 PWs) bands (ev): 5274 5275 -5.7295 -0.6230 2.9706 4.0429 5.3411 10.2011 11.9615 12.0509 5276 13.7633 5277 5278 k = 0.1188 0.3464-0.6474 ( 510 PWs) bands (ev): 5279 5280 -4.1503 -2.5710 1.8684 2.8646 6.2059 9.9205 12.5004 13.7146 5281 14.0177 5282 5283 k = 0.1184 0.3456-0.3509 ( 521 PWs) bands (ev): 5284 5285 -5.0036 -2.1970 2.8135 4.7937 6.1092 9.4171 11.1829 12.2045 5286 13.7128 5287 5288 k = 0.1195-0.4910 0.2487 ( 520 PWs) bands (ev): 5289 5290 -4.5769 -3.1981 4.5855 4.7597 6.2432 9.3148 9.6632 10.4175 5291 15.6223 5292 5293 k = 0.1191-0.4917 0.5452 ( 510 PWs) bands (ev): 5294 5295 -4.1512 -2.5697 1.8686 2.8644 6.2052 9.9200 12.4987 13.7159 5296 14.0213 5297 5298 k = 0.1203-0.4895-0.3441 ( 510 PWs) bands (ev): 5299 5300 -4.4681 -1.9102 1.8721 3.5082 4.1474 9.7920 12.9664 14.2979 5301 14.9260 5302 5303 k = 0.1199-0.4902-0.0477 ( 521 PWs) bands (ev): 5304 5305 -5.0006 -2.1980 2.8177 4.7889 6.1088 9.4057 11.1684 12.2000 5306 13.7066 5307 5308 k = 0.1190-0.2123 0.1477 ( 525 PWs) bands (ev): 5309 5310 -6.5412 0.1757 4.7446 5.3088 6.7039 9.4197 10.2294 11.4653 5311 13.4636 5312 5313 k = 0.1186-0.2131 0.4441 ( 521 PWs) bands (ev): 5314 5315 -5.0029 -2.1970 2.8130 4.7939 6.1062 9.4160 11.1836 12.2027 5316 13.7136 5317 5318 k = 0.1198-0.2109-0.4452 ( 521 PWs) bands (ev): 5319 5320 -5.0001 -2.1971 2.8177 4.7874 6.1063 9.4032 11.1668 12.1990 5321 13.7080 5322 5323 k = 0.1194-0.2116-0.1488 ( 525 PWs) bands (ev): 5324 5325 -6.5401 0.1839 4.7286 5.3164 6.6917 9.4166 10.2247 11.4644 5326 13.4585 5327 5328 k = 0.3563-0.0790-0.0556 ( 522 PWs) bands (ev): 5329 5330 -6.0970 -0.8502 3.9826 5.6687 8.0417 8.2939 9.0441 11.8761 5331 13.9231 5332 5333 k = 0.3559-0.0798 0.2409 ( 519 PWs) bands (ev): 5334 5335 -5.7283 -0.6240 2.9632 4.0572 5.3365 10.1914 11.9528 12.0440 5336 13.7655 5337 5338 k = 0.3572-0.0776-0.6485 ( 510 PWs) bands (ev): 5339 5340 -4.1519 -2.5646 1.8702 2.8590 6.1896 9.9212 12.5056 13.7208 5341 14.0269 5342 5343 k = 0.3568-0.0783-0.3520 ( 521 PWs) bands (ev): 5344 5345 -4.9978 -2.1927 2.8135 4.7824 6.0960 9.4030 11.1589 12.1924 5346 13.7118 5347 5348 k = 0.3558 0.1996-0.1567 ( 519 PWs) bands (ev): 5349 5350 -5.7289 -0.6231 2.9636 4.0562 5.3368 10.1936 11.9529 12.0453 5351 13.7652 5352 5353 k = 0.3554 0.1989 0.1398 ( 522 PWs) bands (ev): 5354 5355 -5.9263 -1.5526 5.7879 5.7950 7.0068 8.4939 8.5037 9.6187 5356 15.7124 5357 5358 k = 0.3566 0.2011-0.7495 ( 520 PWs) bands (ev): 5359 5360 -4.9150 -2.0707 2.1225 4.6379 5.9508 10.0630 10.3884 13.1877 5361 15.2243 5362 5363 k = 0.3562 0.2003-0.4531 ( 510 PWs) bands (ev): 5364 5365 -4.4712 -1.9091 1.8694 3.5229 4.1401 9.7893 12.9670 14.3092 5366 14.9315 5367 5368 k = 0.3574-0.6363 0.1466 ( 510 PWs) bands (ev): 5369 5370 -4.1533 -2.5641 1.8705 2.8597 6.1922 9.9212 12.5053 13.7208 5371 14.0280 5372 5373 k = 0.3570-0.6370 0.4430 ( 520 PWs) bands (ev): 5374 5375 -4.9155 -2.0698 2.1221 4.6381 5.9500 10.0640 10.3879 13.1887 5376 15.2215 5377 5378 k = 0.3582-0.6348-0.4463 ( 520 PWs) bands (ev): 5379 5380 -4.9121 -2.0706 2.1262 4.6277 5.9438 10.0583 10.3868 13.1933 5381 15.2451 5382 5383 k = 0.3578-0.6355-0.1499 ( 510 PWs) bands (ev): 5384 5385 -4.1466 -2.5679 1.8662 2.8593 6.1938 9.9118 12.5070 13.7108 5386 14.0154 5387 5388 k = 0.3569-0.3577 0.0455 ( 521 PWs) bands (ev): 5389 5390 -4.9976 -2.1935 2.8130 4.7841 6.0955 9.4044 11.1612 12.1916 5391 13.7113 5392 5393 k = 0.3565-0.3584 0.3419 ( 510 PWs) bands (ev): 5394 5395 -4.4705 -1.9092 1.8683 3.5239 4.1388 9.7876 12.9667 14.3106 5396 14.9339 5397 5398 k = 0.3577-0.3562-0.5474 ( 510 PWs) bands (ev): 5399 5400 -4.1462 -2.5670 1.8662 2.8582 6.1905 9.9113 12.5056 13.7122 5401 14.0178 5402 5403 k = 0.3573-0.3569-0.2510 ( 520 PWs) bands (ev): 5404 5405 -4.5663 -3.1949 4.5740 4.7456 6.2332 9.2987 9.6495 10.4033 5406 15.6435 5407 5408 the Fermi energy is 8.2427 ev 5409 5410! total energy = -25.49951546 Ry 5411 Harris-Foulkes estimate = -25.49951550 Ry 5412 estimated scf accuracy < 0.00000006 Ry 5413 5414 convergence has been achieved in 2 iterations 5415 5416 Forces acting on atoms (cartesian axes, Ry/au): 5417 5418 atom 1 type 1 force = -0.00004854 -0.00004247 -0.00000152 5419 atom 2 type 1 force = 0.00004854 0.00004247 0.00000152 5420 5421 Total force = 0.000091 Total SCF correction = 0.000238 5422 SCF correction compared to forces is large: reduce conv_thr to get better values 5423 5424 5425 Computing stress (Cartesian axis) and pressure 5426 5427 total stress (Ry/bohr**3) (kbar) P= -0.14 5428 0.00000164 -0.00000163 -0.00000059 0.24 -0.24 -0.09 5429 -0.00000163 -0.00000206 0.00000104 -0.24 -0.30 0.15 5430 -0.00000059 0.00000104 -0.00000234 -0.09 0.15 -0.34 5431 5432 5433 Wentzcovitch Damped Cell Dynamics Minimization: 5434 convergence achieved, Efinal= -25.49951546 5435 5436------------------------------------------------------------------------ 5437 5438 Final estimate of lattice vectors (input alat units) 5439 1.053118428 0.002498750 0.001461769 5440 0.550703836 0.899386539 0.002979647 5441 0.550773854 0.307512783 0.844857176 5442 final unit-cell volume = 274.7958 (a.u.)^3 5443 input alat = 7.0103 (a.u.) 5444Begin final coordinates 5445 new unit-cell volume = 274.79579 a.u.^3 ( 40.72053 Ang^3 ) 5446 density = 6.10868 g/cm^3 5447 5448CELL_PARAMETERS (alat= 7.01033623) 5449 1.053118428 0.002498750 0.001461769 5450 0.550703836 0.899386539 0.002979647 5451 0.550773854 0.307512783 0.844857176 5452 5453ATOMIC_POSITIONS (crystal) 5454As 0.272140923 0.272355677 0.272286899 5455As -0.272140923 -0.272355677 -0.272286899 5456End final coordinates 5457 5458 5459 5460 Writing output data file pwscf.save 5461 5462 init_run : 0.33s CPU 0.34s WALL ( 1 calls) 5463 electrons : 46.67s CPU 47.36s WALL ( 20 calls) 5464 update_pot : 3.17s CPU 3.18s WALL ( 19 calls) 5465 forces : 1.50s CPU 1.51s WALL ( 20 calls) 5466 stress : 3.82s CPU 3.86s WALL ( 20 calls) 5467 5468 Called by init_run: 5469 wfcinit : 0.15s CPU 0.15s WALL ( 1 calls) 5470 potinit : 0.05s CPU 0.05s WALL ( 1 calls) 5471 5472 Called by electrons: 5473 c_bands : 39.77s CPU 40.29s WALL ( 96 calls) 5474 sum_band : 6.62s CPU 6.69s WALL ( 96 calls) 5475 v_of_rho : 0.20s CPU 0.23s WALL ( 104 calls) 5476 mix_rho : 0.07s CPU 0.06s WALL ( 96 calls) 5477 5478 Called by c_bands: 5479 init_us_2 : 1.05s CPU 0.94s WALL ( 7456 calls) 5480 cegterg : 39.08s CPU 39.61s WALL ( 3072 calls) 5481 5482 Called by sum_band: 5483 5484 Called by *egterg: 5485 h_psi : 32.28s CPU 32.70s WALL ( 9734 calls) 5486 g_psi : 0.26s CPU 0.25s WALL ( 6630 calls) 5487 cdiaghg : 1.77s CPU 1.74s WALL ( 8710 calls) 5488 5489 Called by h_psi: 5490 h_psi:pot : 32.10s CPU 32.58s WALL ( 9734 calls) 5491 h_psi:calbec : 0.68s CPU 0.68s WALL ( 9734 calls) 5492 vloc_psi : 30.90s CPU 31.31s WALL ( 9734 calls) 5493 add_vuspsi : 0.46s CPU 0.56s WALL ( 9734 calls) 5494 5495 General routines 5496 calbec : 0.91s CPU 0.93s WALL ( 12934 calls) 5497 fft : 0.19s CPU 0.16s WALL ( 539 calls) 5498 fftw : 33.47s CPU 34.07s WALL ( 172990 calls) 5499 5500 5501 PWSCF : 56.92s CPU 57.74s WALL 5502 5503 5504 This run was terminated on: 10:18:50 12Jul2017 5505 5506=------------------------------------------------------------------------------= 5507 JOB DONE. 5508=------------------------------------------------------------------------------= 5509