1 2 Program PWSCF v.6.6 starts on 12Nov2020 at 11:21: 1 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 "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 8 URL http://www.quantum-espresso.org", 9 in publications or presentations arising from this work. More details at 10 http://www.quantum-espresso.org/quote 11 12 Parallel version (MPI), running on 1 processors 13 14 MPI processes distributed on 1 nodes 15 Reading input from relax1.in 16Warning: card &CELL ignored 17Warning: card CELL_DYNAMICS = 'DAMP-W' , ignored 18Warning: card PRESS = 0.00 , ignored 19Warning: card WMASS = 0.00700000 ignored 20Warning: card / ignored 21 22 Current dimensions of program PWSCF are: 23 Max number of different atomic species (ntypx) = 10 24 Max number of k-points (npk) = 40000 25 Max angular momentum in pseudopotentials (lmaxx) = 3 26 27 Subspace diagonalization in iterative solution of the eigenvalue problem: 28 a serial algorithm will be used 29 30 31 G-vector sticks info 32 -------------------- 33 sticks: dense smooth PW G-vecs: dense smooth PW 34 Sum 349 349 121 4159 4159 833 35 36 37 38 bravais-lattice index = 14 39 lattice parameter (alat) = 7.0103 a.u. 40 unit-cell volume = 245.3705 (a.u.)^3 41 number of atoms/cell = 2 42 number of atomic types = 1 43 number of electrons = 10.00 44 number of Kohn-Sham states= 9 45 kinetic-energy cutoff = 25.0000 Ry 46 charge density cutoff = 100.0000 Ry 47 convergence threshold = 1.0E-07 48 mixing beta = 0.7000 49 number of iterations used = 8 plain mixing 50 Exchange-correlation= SLA PZ NOGX NOGC 51 ( 1 1 0 0 0 0 0) 52 nstep = 50 53 54 55 celldm(1)= 7.010336 celldm(2)= 1.000000 celldm(3)= 1.000000 56 celldm(4)= 0.495175 celldm(5)= 0.495175 celldm(6)= 0.495175 57 58 crystal axes: (cart. coord. in units of alat) 59 a(1) = ( 1.000000 0.000000 0.000000 ) 60 a(2) = ( 0.495175 0.868793 0.000000 ) 61 a(3) = ( 0.495175 0.287729 0.819765 ) 62 63 reciprocal axes: (cart. coord. in units 2 pi/alat) 64 b(1) = ( 1.000000 -0.569957 -0.403996 ) 65 b(2) = ( 0.000000 1.151022 -0.403996 ) 66 b(3) = ( 0.000000 0.000000 1.219862 ) 67 68 69 PseudoPot. # 1 for As read from file: 70 /home/giannozz/q-e-dev/test-suite/..//pseudo/As.pz-bhs.UPF 71 MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293 72 Pseudo is Norm-conserving, Zval = 5.0 73 Generated by new atomic code, or converted to UPF format 74 Using radial grid of 525 points, 2 beta functions with: 75 l(1) = 0 76 l(2) = 1 77 78 atomic species valence mass pseudopotential 79 As 5.00 74.90000 As( 1.00) 80 81 2 Sym. Ops., with inversion, found 82 83 84 85 Cartesian axes 86 87 site n. atom positions (alat units) 88 1 As tau( 1) = ( 0.2900100 0.2900100 0.2900100 ) 89 2 As tau( 2) = ( -0.2900100 -0.2900100 -0.2900100 ) 90 91 number of k points= 32 Methfessel-Paxton smearing, width (Ry)= 0.0050 92 cart. coord. in units 2pi/alat 93 k( 1) = ( 0.1250000 0.0726331 0.0514837), wk = 0.0625000 94 k( 2) = ( 0.1250000 0.0726331 0.3564493), wk = 0.0625000 95 k( 3) = ( 0.1250000 0.0726331 -0.5584473), wk = 0.0625000 96 k( 4) = ( 0.1250000 0.0726331 -0.2534818), wk = 0.0625000 97 k( 5) = ( 0.1250000 0.3603885 -0.0495153), wk = 0.0625000 98 k( 6) = ( 0.1250000 0.3603885 0.2554502), wk = 0.0625000 99 k( 7) = ( 0.1250000 0.3603885 -0.6594464), wk = 0.0625000 100 k( 8) = ( 0.1250000 0.3603885 -0.3544809), wk = 0.0625000 101 k( 9) = ( 0.1250000 -0.5028777 0.2534818), wk = 0.0625000 102 k( 10) = ( 0.1250000 -0.5028777 0.5584473), wk = 0.0625000 103 k( 11) = ( 0.1250000 -0.5028777 -0.3564493), wk = 0.0625000 104 k( 12) = ( 0.1250000 -0.5028777 -0.0514837), wk = 0.0625000 105 k( 13) = ( 0.1250000 -0.2151223 0.1524828), wk = 0.0625000 106 k( 14) = ( 0.1250000 -0.2151223 0.4574483), wk = 0.0625000 107 k( 15) = ( 0.1250000 -0.2151223 -0.4574483), wk = 0.0625000 108 k( 16) = ( 0.1250000 -0.2151223 -0.1524828), wk = 0.0625000 109 k( 17) = ( 0.3750000 -0.0698561 -0.0495153), wk = 0.0625000 110 k( 18) = ( 0.3750000 -0.0698561 0.2554502), wk = 0.0625000 111 k( 19) = ( 0.3750000 -0.0698561 -0.6594464), wk = 0.0625000 112 k( 20) = ( 0.3750000 -0.0698561 -0.3544809), wk = 0.0625000 113 k( 21) = ( 0.3750000 0.2178993 -0.1505144), wk = 0.0625000 114 k( 22) = ( 0.3750000 0.2178993 0.1544512), wk = 0.0625000 115 k( 23) = ( 0.3750000 0.2178993 -0.7604454), wk = 0.0625000 116 k( 24) = ( 0.3750000 0.2178993 -0.4554799), wk = 0.0625000 117 k( 25) = ( 0.3750000 -0.6453669 0.1524828), wk = 0.0625000 118 k( 26) = ( 0.3750000 -0.6453669 0.4574483), wk = 0.0625000 119 k( 27) = ( 0.3750000 -0.6453669 -0.4574483), wk = 0.0625000 120 k( 28) = ( 0.3750000 -0.6453669 -0.1524828), wk = 0.0625000 121 k( 29) = ( 0.3750000 -0.3576115 0.0514837), wk = 0.0625000 122 k( 30) = ( 0.3750000 -0.3576115 0.3564493), wk = 0.0625000 123 k( 31) = ( 0.3750000 -0.3576115 -0.5584473), wk = 0.0625000 124 k( 32) = ( 0.3750000 -0.3576115 -0.2534818), wk = 0.0625000 125 126 Dense grid: 4159 G-vectors FFT dimensions: ( 24, 24, 24) 127 128 Estimated max dynamical RAM per process > 5.46 MB 129 130 Initial potential from superposition of free atoms 131 132 starting charge 9.99960, renormalised to 10.00000 133 Starting wfcs are 8 randomized atomic wfcs + 1 random wfcs 134 135 total cpu time spent up to now is 0.3 secs 136 137 Self-consistent Calculation 138 139 iteration # 1 ecut= 25.00 Ry beta= 0.70 140 Davidson diagonalization with overlap 141 ethr = 1.00E-02, avg # of iterations = 6.5 142 143 total cpu time spent up to now is 1.1 secs 144 145 total energy = -24.09350658 Ry 146 estimated scf accuracy < 0.17293402 Ry 147 148 iteration # 2 ecut= 25.00 Ry beta= 0.70 149 Davidson diagonalization with overlap 150 ethr = 1.73E-03, avg # of iterations = 2.0 151 152 total cpu time spent up to now is 1.5 secs 153 154 total energy = -24.13169777 Ry 155 estimated scf accuracy < 0.01104868 Ry 156 157 iteration # 3 ecut= 25.00 Ry beta= 0.70 158 Davidson diagonalization with overlap 159 ethr = 1.10E-04, avg # of iterations = 3.1 160 161 total cpu time spent up to now is 2.1 secs 162 163 total energy = -24.13425338 Ry 164 estimated scf accuracy < 0.00026927 Ry 165 166 iteration # 4 ecut= 25.00 Ry beta= 0.70 167 Davidson diagonalization with overlap 168 ethr = 2.69E-06, avg # of iterations = 5.9 169 170 total cpu time spent up to now is 2.8 secs 171 172 total energy = -24.13436445 Ry 173 estimated scf accuracy < 0.00001049 Ry 174 175 iteration # 5 ecut= 25.00 Ry beta= 0.70 176 Davidson diagonalization with overlap 177 ethr = 1.05E-07, avg # of iterations = 2.3 178 179 total cpu time spent up to now is 3.2 secs 180 181 total energy = -24.13436759 Ry 182 estimated scf accuracy < 0.00000021 Ry 183 184 iteration # 6 ecut= 25.00 Ry beta= 0.70 185 Davidson diagonalization with overlap 186 ethr = 2.08E-09, avg # of iterations = 3.4 187 188 total cpu time spent up to now is 3.8 secs 189 190 End of self-consistent calculation 191 192 k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev): 193 194 -9.3140 2.7892 5.1139 5.8741 6.5051 10.9461 12.4574 14.0498 195 15.3668 196 197 k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev): 198 199 -8.6810 0.2144 3.6485 5.5690 7.5910 10.7206 12.1543 14.9515 200 16.0831 201 202 k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev): 203 204 -8.1259 -1.6209 3.9677 5.1045 7.8089 9.4753 14.6728 15.3729 205 17.0707 206 207 k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev): 208 209 -8.9243 0.4537 5.1641 5.2338 8.2674 10.5829 11.9383 14.1187 210 15.5268 211 212 k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev): 213 214 -8.5684 -0.6626 3.8369 5.4848 9.3870 10.7312 12.7473 14.6888 215 15.2101 216 217 k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev): 218 219 -8.4733 0.8550 3.2921 4.4286 4.9741 11.4141 14.7840 15.5177 220 16.6918 221 222 k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev): 223 224 -7.9116 -0.5064 1.3216 3.8639 8.7131 10.5215 13.7941 14.5473 225 18.1421 226 227 k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev): 228 229 -8.0035 -1.9600 3.2864 4.7934 9.8487 10.7219 12.9645 15.0320 230 17.0083 231 232 k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev): 233 234 -7.9367 -2.3334 3.8458 4.8799 9.2920 10.8960 13.5310 14.8654 235 16.7306 236 237 k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev): 238 239 -7.8787 -0.8785 1.7859 3.6938 8.5229 11.4810 13.3165 14.1111 240 18.5516 241 242 k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev): 243 244 -8.0859 0.5893 2.8037 3.1794 4.5996 10.9068 15.0902 17.4406 245 18.0007 246 247 k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev): 248 249 -8.1708 -1.0356 3.0268 4.1657 9.2647 11.5551 12.2024 14.9869 250 15.7578 251 252 k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev): 253 254 -8.9083 0.3234 4.9294 5.5173 8.5158 10.3173 11.9060 14.6488 255 16.0755 256 257 k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev): 258 259 -8.1308 -1.4370 3.3909 4.9862 7.7015 11.0355 13.4848 14.7665 260 17.3251 261 262 k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev): 263 264 -8.3066 -0.1444 2.7319 4.3509 7.4749 11.6910 12.5126 13.6431 265 18.5924 266 267 k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev): 268 269 -9.0201 2.1947 4.0375 5.3940 5.9161 10.9372 13.3153 15.3048 270 15.5853 271 272 k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev): 273 274 -8.8134 1.8579 3.5664 4.7250 6.1916 10.6561 13.4126 14.6003 275 15.2244 276 277 k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev): 278 279 -8.4621 0.5047 2.7694 4.5071 7.6668 9.7112 11.8654 15.4373 280 19.7472 281 282 k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev): 283 284 -7.8863 -1.2396 2.8579 3.6379 7.5630 10.2425 14.1494 16.4874 285 17.1528 286 287 k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev): 288 289 -8.3460 0.2730 2.0067 4.8718 8.0090 10.9158 12.0738 13.6977 290 18.2863 291 292 k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev): 293 294 -8.3817 -0.2945 3.0541 4.6803 8.5711 9.7889 11.8486 16.3054 295 16.5648 296 297 k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev): 298 299 -8.5774 0.4505 3.5717 5.3967 5.9720 10.9946 13.7970 14.9294 300 15.3215 301 302 k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev): 303 304 -8.0767 -0.1147 1.1310 4.9405 8.3343 9.6833 13.9922 15.5190 305 17.5299 306 307 k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev): 308 309 -7.7938 -1.7296 2.9555 4.3074 7.3136 9.5494 13.9139 16.9536 310 18.8807 311 312 k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev): 313 314 -7.7424 -1.8537 2.8997 3.4612 9.2660 10.5142 13.3901 15.9398 315 16.7881 316 317 k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev): 318 319 -8.0499 -0.4078 1.3480 4.7044 8.8691 10.1739 13.9609 14.2412 320 17.5258 321 322 k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev): 323 324 -8.2146 0.6240 2.5581 3.7179 5.2478 12.5770 14.4073 15.2225 325 16.8406 326 327 k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev): 328 329 -7.9562 -0.5391 2.1169 3.1603 9.3650 10.1078 12.2296 15.9129 330 17.9189 331 332 k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev): 333 334 -8.3252 0.1177 1.9638 5.0882 7.9503 10.9025 12.0887 14.1816 335 19.0752 336 337 k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev): 338 339 -7.8751 -1.3841 3.3150 3.9112 7.1244 8.7612 14.5884 17.6780 340 18.3700 341 342 k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev): 343 344 -8.0513 0.1620 2.0571 3.1557 7.2251 11.2669 12.0822 16.2723 345 19.4751 346 347 k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev): 348 349 -8.4460 0.8492 2.8590 4.8678 5.5745 10.4820 13.6605 15.5217 350 17.0091 351 352 the Fermi energy is 9.4299 ev 353 354! total energy = -24.13436770 Ry 355 estimated scf accuracy < 0.00000001 Ry 356 smearing contrib. (-TS) = 0.00002388 Ry 357 internal energy E=F+TS = -24.13439158 Ry 358 359 The total energy is F=E-TS. E is the sum of the following terms: 360 one-electron contribution = 4.58550493 Ry 361 hartree contribution = 2.66968291 Ry 362 xc contribution = -6.84728705 Ry 363 ewald contribution = -24.54229237 Ry 364 365 convergence has been achieved in 6 iterations 366 367 Forces acting on atoms (cartesian axes, Ry/au): 368 369 atom 1 type 1 force = 0.62799807 2.04866087 -1.63036068 370 atom 2 type 1 force = -0.62799807 -2.04866087 1.63036068 371 372 Total force = 3.807747 Total SCF correction = 0.000096 373 374 BFGS Geometry Optimization 375 376 number of scf cycles = 1 377 number of bfgs steps = 0 378 379 energy new = -24.1343676990 Ry 380 381 new trust radius = 0.5000000000 bohr 382 new conv_thr = 0.0000001000 Ry 383 384 385ATOMIC_POSITIONS (alat) 386As 0.3066455197 0.3442785396 0.2468221329 387As -0.3066455197 -0.3442785396 -0.2468221329 388 389 390 391 Writing output data file ./pwscf.save/ 392 NEW-OLD atomic charge density approx. for the potential 393 394 total cpu time spent up to now is 3.9 secs 395 396 Self-consistent Calculation 397 398 iteration # 1 ecut= 25.00 Ry beta= 0.70 399 Davidson diagonalization with overlap 400 c_bands: 2 eigenvalues not converged 401 c_bands: 1 eigenvalues not converged 402 c_bands: 1 eigenvalues not converged 403 c_bands: 1 eigenvalues not converged 404 c_bands: 2 eigenvalues not converged 405 c_bands: 1 eigenvalues not converged 406 ethr = 1.00E-06, avg # of iterations = 15.3 407 408 total cpu time spent up to now is 5.9 secs 409 410 total energy = -25.15017258 Ry 411 estimated scf accuracy < 0.09906254 Ry 412 413 iteration # 2 ecut= 25.00 Ry beta= 0.70 414 Davidson diagonalization with overlap 415 ethr = 9.91E-04, avg # of iterations = 2.0 416 417 total cpu time spent up to now is 6.3 secs 418 419 total energy = -25.17407627 Ry 420 estimated scf accuracy < 0.00957010 Ry 421 422 iteration # 3 ecut= 25.00 Ry beta= 0.70 423 Davidson diagonalization with overlap 424 ethr = 9.57E-05, avg # of iterations = 1.9 425 426 total cpu time spent up to now is 6.8 secs 427 428 total energy = -25.17583396 Ry 429 estimated scf accuracy < 0.00021124 Ry 430 431 iteration # 4 ecut= 25.00 Ry beta= 0.70 432 Davidson diagonalization with overlap 433 ethr = 2.11E-06, avg # of iterations = 5.3 434 435 total cpu time spent up to now is 7.4 secs 436 437 total energy = -25.17589638 Ry 438 estimated scf accuracy < 0.00001438 Ry 439 440 iteration # 5 ecut= 25.00 Ry beta= 0.70 441 Davidson diagonalization with overlap 442 ethr = 1.44E-07, avg # of iterations = 2.1 443 444 total cpu time spent up to now is 7.9 secs 445 446 total energy = -25.17589882 Ry 447 estimated scf accuracy < 0.00000050 Ry 448 449 iteration # 6 ecut= 25.00 Ry beta= 0.70 450 Davidson diagonalization with overlap 451 ethr = 4.99E-09, avg # of iterations = 2.7 452 453 total cpu time spent up to now is 8.4 secs 454 455 End of self-consistent calculation 456 457 k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev): 458 459 -8.0586 2.5751 4.4213 7.3577 8.0261 10.2437 12.1370 13.3676 460 14.0838 461 462 k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev): 463 464 -6.9922 -1.2147 3.5015 7.6291 8.7141 10.5715 11.4501 14.9327 465 15.5627 466 467 k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev): 468 469 -5.3659 -4.0670 3.7960 6.9973 8.1914 9.5784 14.5967 16.1384 470 16.6307 471 472 k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev): 473 474 -7.4805 -0.3960 5.7321 6.5669 8.5102 10.0279 11.9165 13.2605 475 15.9289 476 477 k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev): 478 479 -6.9783 -1.2826 3.5501 7.6211 8.7584 10.6536 11.4076 14.9340 480 15.5222 481 482 k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev): 483 484 -6.8215 0.5397 1.6185 5.4598 6.2172 10.8437 15.4972 16.0113 485 16.6878 486 487 k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev): 488 489 -5.5194 -2.5751 1.3494 4.9006 9.2982 10.6159 13.7009 14.0660 490 18.0743 491 492 k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev): 493 494 -5.5816 -3.6870 3.4784 6.2840 8.6527 10.2287 14.5607 14.8696 495 17.1241 496 497 k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev): 498 499 -5.2608 -4.2077 3.8176 6.9600 8.2298 9.6901 14.5547 16.0414 500 16.6921 501 502 k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev): 503 504 -5.5110 -2.5981 1.3720 4.8893 9.2707 10.6774 13.6826 14.0478 505 18.0954 506 507 k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev): 508 509 -6.2325 0.1274 1.3475 3.5083 5.9586 10.4716 15.4621 16.8714 510 17.7660 511 512 k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev): 513 514 -6.3549 -1.8690 3.2318 4.6697 9.8451 10.4283 11.6349 14.9453 515 16.6714 516 517 k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev): 518 519 -7.4789 -0.4046 5.7534 6.5523 8.4999 10.0477 11.8952 13.2862 520 15.9543 521 522 k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev): 523 524 -5.6250 -3.6160 3.4732 6.2784 8.5732 10.2342 14.5758 14.8825 525 17.1759 526 527 k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev): 528 529 -6.3756 -1.7964 3.1857 4.6728 9.6700 10.5258 11.6647 14.8914 530 16.8035 531 532 k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev): 533 534 -7.6940 2.2311 4.2106 4.6584 7.7827 10.1148 12.9032 13.4934 535 16.4968 536 537 k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev): 538 539 -7.4349 2.4388 3.1527 4.1333 7.5529 10.0075 12.9639 13.1798 540 16.6381 541 542 k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev): 543 544 -6.7160 -0.9484 2.7335 5.9221 8.4892 9.3835 11.5781 16.3122 545 17.6788 546 547 k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev): 548 549 -4.8273 -4.0390 3.1171 4.3119 8.4542 10.0345 15.0931 16.0646 550 17.8215 551 552 k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev): 553 554 -6.6678 -0.7858 2.6739 5.3629 7.9706 11.0374 11.6944 13.1838 555 18.4698 556 557 k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev): 558 559 -6.7051 -1.0112 2.7762 5.9593 8.4164 9.4895 11.5458 16.3792 560 17.5421 561 562 k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev): 563 564 -6.9599 0.0126 2.1013 6.8348 7.5011 10.2453 14.0975 14.3686 565 15.3060 566 567 k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev): 568 569 -5.9343 -1.9480 1.0553 6.6139 7.9988 10.9610 13.1275 14.9685 570 17.2785 571 572 k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev): 573 574 -4.9681 -3.8910 3.1222 5.5787 7.0178 8.5214 16.5306 17.3072 575 17.9720 576 577 k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev): 578 579 -4.6310 -4.2675 3.1289 4.3168 8.5240 10.0442 15.0700 15.9912 580 17.7578 581 582 k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev): 583 584 -5.9293 -1.9658 1.0688 6.5526 8.0957 10.9525 13.1301 14.9061 585 17.2790 586 587 k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev): 588 589 -6.4267 -0.0493 1.7850 3.7994 6.4703 12.3016 14.6381 15.4987 590 17.1170 591 592 k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev): 593 594 -5.9959 -1.6553 2.8750 3.0118 8.9211 10.3534 11.8816 16.9453 595 17.5802 596 597 k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev): 598 599 -6.6654 -0.7961 2.6711 5.3836 7.9578 11.0262 11.7205 13.1821 600 18.4952 601 602 k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev): 603 604 -5.0256 -3.8127 3.1320 5.4850 7.1331 8.4320 16.6456 17.3769 605 17.8654 606 607 k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev): 608 609 -6.0128 -1.5940 2.8634 2.9876 8.8015 10.4315 11.8879 17.0244 610 17.5671 611 612 k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev): 613 614 -6.9441 1.5783 2.1152 3.9556 7.2258 9.6898 12.7861 14.1842 615 17.6115 616 617 the Fermi energy is 9.3391 ev 618 619! total energy = -25.17589902 Ry 620 estimated scf accuracy < 0.00000002 Ry 621 smearing contrib. (-TS) = 0.00000653 Ry 622 internal energy E=F+TS = -25.17590555 Ry 623 624 The total energy is F=E-TS. E is the sum of the following terms: 625 one-electron contribution = 6.29458392 Ry 626 hartree contribution = 1.82468132 Ry 627 xc contribution = -6.63014426 Ry 628 ewald contribution = -26.66502653 Ry 629 630 convergence has been achieved in 6 iterations 631 632 Forces acting on atoms (cartesian axes, Ry/au): 633 634 atom 1 type 1 force = 0.13734715 0.13362589 0.04818711 635 atom 2 type 1 force = -0.13734715 -0.13362589 -0.04818711 636 637 Total force = 0.279436 Total SCF correction = 0.000126 638 639 number of scf cycles = 2 640 number of bfgs steps = 1 641 642 energy old = -24.1343676990 Ry 643 energy new = -25.1758990220 Ry 644 645 CASE: energy _new < energy _old 646 647 new trust radius = 0.1772704991 bohr 648 new conv_thr = 0.0000001000 Ry 649 650 651ATOMIC_POSITIONS (alat) 652As 0.3244586419 0.3557248081 0.2606463472 653As -0.3244586419 -0.3557248081 -0.2606463472 654 655 656 657 Writing output data file ./pwscf.save/ 658 NEW-OLD atomic charge density approx. for the potential 659 660 total cpu time spent up to now is 8.5 secs 661 662 Self-consistent Calculation 663 664 iteration # 1 ecut= 25.00 Ry beta= 0.70 665 Davidson diagonalization with overlap 666 c_bands: 1 eigenvalues not converged 667 c_bands: 1 eigenvalues not converged 668 c_bands: 1 eigenvalues not converged 669 ethr = 1.00E-06, avg # of iterations = 11.6 670 671 total cpu time spent up to now is 10.0 secs 672 673 total energy = -25.23137124 Ry 674 estimated scf accuracy < 0.00150816 Ry 675 676 iteration # 2 ecut= 25.00 Ry beta= 0.70 677 Davidson diagonalization with overlap 678 ethr = 1.51E-05, avg # of iterations = 1.3 679 680 total cpu time spent up to now is 10.4 secs 681 682 total energy = -25.23155974 Ry 683 estimated scf accuracy < 0.00004745 Ry 684 685 iteration # 3 ecut= 25.00 Ry beta= 0.70 686 Davidson diagonalization with overlap 687 ethr = 4.74E-07, avg # of iterations = 2.1 688 689 total cpu time spent up to now is 10.8 secs 690 691 total energy = -25.23156832 Ry 692 estimated scf accuracy < 0.00000231 Ry 693 694 iteration # 4 ecut= 25.00 Ry beta= 0.70 695 Davidson diagonalization with overlap 696 ethr = 2.31E-08, avg # of iterations = 2.0 697 698 total cpu time spent up to now is 11.3 secs 699 700 End of self-consistent calculation 701 702 k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev): 703 704 -7.8459 3.3513 3.8616 7.4720 8.3660 10.2881 12.0516 12.6888 705 14.2117 706 707 k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev): 708 709 -6.7584 -0.7930 3.0368 7.9513 8.8240 10.3927 11.9280 14.7215 710 15.6110 711 712 k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev): 713 714 -5.3770 -3.3243 3.1607 7.1009 8.5578 9.6675 14.2558 15.8081 715 16.7505 716 717 k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev): 718 719 -7.2966 0.2930 4.7916 6.6849 8.9569 10.2003 12.4161 12.5976 720 15.9317 721 722 k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev): 723 724 -6.7029 -1.1025 3.3027 7.9834 8.8538 10.5141 11.9633 14.7521 725 15.5014 726 727 k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev): 728 729 -6.4370 -0.3457 2.2910 5.9130 6.7140 10.1533 15.8373 16.3307 730 16.7505 731 732 k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev): 733 734 -5.0058 -2.6694 1.1038 5.2320 9.2123 10.6477 14.1706 14.5025 735 17.0772 736 737 k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev): 738 739 -5.4088 -3.2036 2.9804 6.4221 8.7021 10.3823 14.7575 15.3738 740 16.2965 741 742 k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev): 743 744 -5.0854 -3.7802 3.3080 7.0130 8.6317 9.9952 14.1536 15.5975 745 16.9544 746 747 k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev): 748 749 -4.9614 -2.7698 1.1875 5.1889 9.1648 10.7853 14.0792 14.4793 750 17.1733 751 752 k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev): 753 754 -5.7905 -0.7333 2.0045 3.7369 6.4975 9.8883 15.6272 16.3902 755 18.5372 756 757 k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev): 758 759 -6.0639 -1.6825 3.1661 4.6643 9.8947 10.8950 11.2674 15.5453 760 16.0731 761 762 k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev): 763 764 -7.2913 0.2550 4.8736 6.6123 8.8969 10.3114 12.2456 12.7862 765 16.0314 766 767 k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev): 768 769 -5.5535 -2.9222 2.8981 6.3639 8.5234 10.4104 14.7042 15.4913 770 16.4111 771 772 k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev): 773 774 -6.1471 -1.3606 2.9122 4.6731 9.6273 10.9314 11.3374 15.4010 775 16.4484 776 777 k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev): 778 779 -7.4815 3.0078 3.8045 4.7035 8.0717 10.0459 12.5089 12.7378 780 17.0615 781 782 k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev): 783 784 -7.1985 2.9543 3.4240 3.6845 7.7699 10.0620 12.1291 13.1499 785 16.8504 786 787 k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev): 788 789 -6.4414 -0.5700 2.3770 5.8581 8.7041 9.2804 12.1240 16.3989 790 17.2130 791 792 k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev): 793 794 -4.8437 -3.2600 2.5246 4.3754 8.3878 10.3787 15.2061 15.7293 795 18.3125 796 797 k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev): 798 799 -6.4710 -0.0960 2.7948 4.4081 8.3579 10.9517 11.9193 12.9883 800 18.3137 801 802 k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev): 803 804 -6.3946 -0.8802 2.6319 5.9924 8.4990 9.4677 12.1337 16.6400 805 16.8403 806 807 k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev): 808 809 -6.5355 -0.8645 2.8267 7.2121 7.9215 9.9171 14.4292 14.5444 810 15.5299 811 812 k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev): 813 814 -5.3961 -2.2690 1.0426 6.8215 8.0196 11.4750 13.4997 14.9593 815 16.3978 816 817 k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev): 818 819 -4.7905 -3.3735 2.5133 5.6084 7.2499 8.7147 16.1189 17.5925 820 18.2588 821 822 k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev): 823 824 -4.3905 -3.8720 2.6370 4.4016 8.5880 10.3931 15.1052 15.5968 825 17.9469 826 827 k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev): 828 829 -5.3712 -2.3355 1.0870 6.6104 8.3519 11.4686 13.4466 14.7607 830 16.4212 831 832 k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev): 833 834 -5.9408 -1.0147 2.4835 3.9829 6.9949 12.0038 14.6399 15.3563 835 16.8912 836 837 k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev): 838 839 -5.6530 -1.4983 2.6699 3.0670 8.9526 10.5002 12.2272 16.1160 840 17.8473 841 842 k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev): 843 844 -6.4628 -0.1376 2.7779 4.4760 8.3190 10.9414 12.0447 12.9260 845 18.3706 846 847 k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev): 848 849 -4.9706 -3.0777 2.4696 5.3461 7.5889 8.4554 16.3674 17.7546 850 18.0837 851 852 k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev): 853 854 -5.7278 -1.1963 2.4691 3.0377 8.6708 10.6832 12.2176 16.3841 855 17.7409 856 857 k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev): 858 859 -6.7027 1.7301 2.8856 3.3733 7.5028 9.5900 12.0073 14.0391 860 17.7601 861 862 the Fermi energy is 9.2442 ev 863 864! total energy = -25.23156868 Ry 865 estimated scf accuracy < 0.00000005 Ry 866 smearing contrib. (-TS) = -0.00001472 Ry 867 internal energy E=F+TS = -25.23155397 Ry 868 869 The total energy is F=E-TS. E is the sum of the following terms: 870 one-electron contribution = 6.51417805 Ry 871 hartree contribution = 1.74362595 Ry 872 xc contribution = -6.61179636 Ry 873 ewald contribution = -26.87756161 Ry 874 875 convergence has been achieved in 4 iterations 876 877 Forces acting on atoms (cartesian axes, Ry/au): 878 879 atom 1 type 1 force = 0.11060262 0.11633170 -0.01605025 880 atom 2 type 1 force = -0.11060262 -0.11633170 0.01605025 881 882 Total force = 0.228139 Total SCF correction = 0.000101 883 884 number of scf cycles = 3 885 number of bfgs steps = 2 886 887 energy old = -25.1758990220 Ry 888 energy new = -25.2315686847 Ry 889 890 CASE: energy _new < energy _old 891 892 new trust radius = 0.1949975491 bohr 893 new conv_thr = 0.0000001000 Ry 894 895 896ATOMIC_POSITIONS (alat) 897As 0.3468736750 0.3674865204 0.2721764251 898As -0.3468736750 -0.3674865204 -0.2721764251 899 900 901 902 Writing output data file ./pwscf.save/ 903 NEW-OLD atomic charge density approx. for the potential 904 905 total cpu time spent up to now is 11.3 secs 906 907 Self-consistent Calculation 908 909 iteration # 1 ecut= 25.00 Ry beta= 0.70 910 Davidson diagonalization with overlap 911 c_bands: 1 eigenvalues not converged 912 c_bands: 1 eigenvalues not converged 913 ethr = 1.00E-06, avg # of iterations = 12.1 914 915 total cpu time spent up to now is 12.9 secs 916 917 total energy = -25.26145464 Ry 918 estimated scf accuracy < 0.00156266 Ry 919 920 iteration # 2 ecut= 25.00 Ry beta= 0.70 921 Davidson diagonalization with overlap 922 ethr = 1.56E-05, avg # of iterations = 1.8 923 924 total cpu time spent up to now is 13.4 secs 925 926 total energy = -25.26168516 Ry 927 estimated scf accuracy < 0.00009518 Ry 928 929 iteration # 3 ecut= 25.00 Ry beta= 0.70 930 Davidson diagonalization with overlap 931 ethr = 9.52E-07, avg # of iterations = 2.0 932 933 total cpu time spent up to now is 13.8 secs 934 935 total energy = -25.26170055 Ry 936 estimated scf accuracy < 0.00000460 Ry 937 938 iteration # 4 ecut= 25.00 Ry beta= 0.70 939 Davidson diagonalization with overlap 940 ethr = 4.60E-08, avg # of iterations = 2.3 941 942 total cpu time spent up to now is 14.3 secs 943 944 total energy = -25.26170119 Ry 945 estimated scf accuracy < 0.00000011 Ry 946 947 iteration # 5 ecut= 25.00 Ry beta= 0.70 948 Davidson diagonalization with overlap 949 ethr = 1.08E-09, avg # of iterations = 3.5 950 951 total cpu time spent up to now is 14.8 secs 952 953 End of self-consistent calculation 954 955 k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev): 956 957 -7.7155 2.8810 4.5442 7.3632 8.6507 10.5812 11.6493 12.3064 958 14.4198 959 960 k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev): 961 962 -6.6269 -0.5476 2.7823 8.0562 8.9078 10.1855 12.5248 14.4548 963 15.5940 964 965 k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev): 966 967 -5.5081 -2.5614 2.5716 7.0534 8.9873 9.6199 13.8434 15.1896 968 16.5441 969 970 k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev): 971 972 -7.2137 1.0759 3.7915 6.7162 9.4716 10.3201 11.4027 13.5021 973 15.7544 974 975 k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev): 976 977 -6.5322 -1.1116 3.3143 8.2410 8.7603 10.2059 12.7304 14.5424 978 15.5479 979 980 k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev): 981 982 -6.0941 -1.3049 2.9774 6.4333 7.1332 9.4654 16.0756 16.4796 983 16.5487 984 985 k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev): 986 987 -4.4429 -3.1734 1.1290 5.5765 8.6702 11.0322 14.7898 14.8320 988 16.0248 989 990 k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev): 991 992 -5.4404 -2.6441 2.5498 6.5495 8.5621 10.3403 14.9476 15.5975 993 15.9658 994 995 k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev): 996 997 -5.1783 -3.2263 2.9223 6.9675 9.0217 10.0046 13.7055 15.0189 998 16.7382 999 1000 k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev): 1001 1002 -4.2718 -3.4238 1.2523 5.5019 8.6649 11.1433 14.5052 14.8725 1003 16.2883 1004 1005 k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev): 1006 1007 -5.3569 -1.7318 2.6734 3.9700 7.0203 9.3310 15.5882 16.0781 1008 19.3695 1009 1010 k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev): 1011 1012 -5.8950 -1.6264 3.1810 4.7361 9.5120 10.6872 11.8866 15.4360 1013 16.4714 1014 1015 k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev): 1016 1017 -7.2061 0.9872 3.9418 6.5911 9.3200 10.5467 11.4144 13.5413 1018 15.8263 1019 1020 k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev): 1021 1022 -5.6336 -2.1480 2.2951 6.4214 8.3848 10.4380 14.8437 15.6647 1023 16.1489 1024 1025 k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev): 1026 1027 -6.0354 -1.0375 2.6615 4.7508 9.3217 10.8823 11.6408 15.6660 1028 16.5407 1029 1030 k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev): 1031 1032 -7.3551 2.8773 4.0784 4.8614 8.0930 10.5378 11.9282 12.1098 1033 17.6068 1034 1035 k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev): 1036 1037 -7.0476 2.3907 3.4986 4.4481 7.8357 10.4385 11.2844 13.0498 1038 17.0247 1039 1040 k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev): 1041 1042 -6.2686 -0.4759 2.3573 5.6777 8.6793 9.2563 12.7825 16.4600 1043 16.7427 1044 1045 k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev): 1046 1047 -4.9808 -2.4738 2.0179 4.3452 8.1767 10.7110 14.9440 15.4491 1048 18.9309 1049 1050 k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev): 1051 1052 -6.3886 0.6941 2.8125 3.4855 8.8202 10.0795 12.4628 13.1664 1053 18.1002 1054 1055 k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev): 1056 1057 -6.1821 -1.0304 2.8488 5.8778 8.5370 9.2408 12.9427 16.2655 1058 16.8618 1059 1060 k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev): 1061 1062 -6.1243 -1.8597 3.5886 7.5158 8.3738 9.5796 14.5675 14.7713 1063 15.5728 1064 1065 k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev): 1066 1067 -4.7476 -3.1047 1.3747 6.8523 8.0543 11.9368 14.0042 14.8566 1068 15.5231 1069 1070 k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev): 1071 1072 -4.8551 -2.7601 2.0525 5.4865 7.4827 8.7172 15.5497 17.8592 1073 18.3759 1074 1075 k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev): 1076 1077 -4.5587 -3.2384 2.3243 4.3941 8.4108 10.7126 14.6531 15.5140 1078 18.3608 1079 1080 k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev): 1081 1082 -4.6631 -3.2382 1.4302 6.5642 8.5139 12.0067 13.6656 14.6550 1083 15.6343 1084 1085 k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev): 1086 1087 -5.4167 -2.1356 3.2100 4.0906 7.5598 11.6860 14.5381 15.0214 1088 16.8888 1089 1090 k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev): 1091 1092 -5.4239 -1.5444 2.6647 3.1358 8.6793 10.6207 12.8192 15.3781 1093 18.1927 1094 1095 k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev): 1096 1097 -6.3769 0.6111 2.7702 3.6096 8.7442 10.1356 12.7240 12.9665 1098 18.1260 1099 1100 k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev): 1101 1102 -5.0789 -2.2554 1.8450 5.1528 7.9363 8.3849 15.7742 17.6433 1103 18.6113 1104 1105 k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev): 1106 1107 -5.5630 -0.9611 2.2214 3.0872 8.4152 10.7984 12.7382 15.7344 1108 18.0015 1109 1110 k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev): 1111 1112 -6.5533 1.7987 2.4504 4.0219 7.5668 9.8942 11.1446 13.9272 1113 17.6173 1114 1115 the Fermi energy is 9.2838 ev 1116 1117! total energy = -25.26170126 Ry 1118 estimated scf accuracy < 6.9E-09 Ry 1119 smearing contrib. (-TS) = -0.00005795 Ry 1120 internal energy E=F+TS = -25.26164331 Ry 1121 1122 The total energy is F=E-TS. E is the sum of the following terms: 1123 one-electron contribution = 6.68300446 Ry 1124 hartree contribution = 1.67042733 Ry 1125 xc contribution = -6.59510474 Ry 1126 ewald contribution = -27.01997037 Ry 1127 1128 convergence has been achieved in 5 iterations 1129 1130 Forces acting on atoms (cartesian axes, Ry/au): 1131 1132 atom 1 type 1 force = 0.05258915 0.01345045 -0.07606322 1133 atom 2 type 1 force = -0.05258915 -0.01345045 0.07606322 1134 1135 Total force = 0.132153 Total SCF correction = 0.000060 1136 1137 number of scf cycles = 4 1138 number of bfgs steps = 3 1139 1140 energy old = -25.2315686847 Ry 1141 energy new = -25.2617012637 Ry 1142 1143 CASE: energy _new < energy _old 1144 1145 new trust radius = 0.0902668395 bohr 1146 new conv_thr = 0.0000000761 Ry 1147 1148 1149ATOMIC_POSITIONS (alat) 1150As 0.3594400869 0.3663754930 0.2695979146 1151As -0.3594400869 -0.3663754930 -0.2695979146 1152 1153 1154 1155 Writing output data file ./pwscf.save/ 1156 NEW-OLD atomic charge density approx. for the potential 1157 1158 total cpu time spent up to now is 14.9 secs 1159 1160 Self-consistent Calculation 1161 1162 iteration # 1 ecut= 25.00 Ry beta= 0.70 1163 Davidson diagonalization with overlap 1164 ethr = 1.00E-06, avg # of iterations = 9.4 1165 1166 total cpu time spent up to now is 16.2 secs 1167 1168 total energy = -25.27378362 Ry 1169 estimated scf accuracy < 0.00016476 Ry 1170 1171 iteration # 2 ecut= 25.00 Ry beta= 0.70 1172 Davidson diagonalization with overlap 1173 ethr = 1.65E-06, avg # of iterations = 1.4 1174 1175 total cpu time spent up to now is 16.6 secs 1176 1177 total energy = -25.27380243 Ry 1178 estimated scf accuracy < 0.00001151 Ry 1179 1180 iteration # 3 ecut= 25.00 Ry beta= 0.70 1181 Davidson diagonalization with overlap 1182 ethr = 1.15E-07, avg # of iterations = 1.7 1183 1184 total cpu time spent up to now is 17.0 secs 1185 1186 total energy = -25.27380409 Ry 1187 estimated scf accuracy < 0.00000072 Ry 1188 1189 iteration # 4 ecut= 25.00 Ry beta= 0.70 1190 Davidson diagonalization with overlap 1191 ethr = 7.15E-09, avg # of iterations = 2.0 1192 1193 total cpu time spent up to now is 17.5 secs 1194 1195 End of self-consistent calculation 1196 1197 k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev): 1198 1199 -7.6559 2.7928 4.7829 7.2513 8.8049 10.6611 11.5231 12.2356 1200 14.7009 1201 1202 k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev): 1203 1204 -6.5577 -0.5624 2.9112 8.0017 8.9526 10.2238 12.6776 14.3269 1205 15.4610 1206 1207 k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev): 1208 1209 -5.4610 -2.4651 2.6005 7.0125 9.0575 9.6754 13.7405 15.0773 1210 16.2034 1211 1212 k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev): 1213 1214 -7.1621 1.2597 3.6895 6.6725 9.6736 10.3451 11.1483 13.7403 1215 15.7700 1216 1217 k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev): 1218 1219 -6.4779 -1.0357 3.3725 8.1423 8.8059 10.2260 12.8621 14.4060 1220 15.5101 1221 1222 k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev): 1223 1224 -5.9924 -1.4118 3.1555 6.4802 7.2036 9.3534 16.0992 16.3906 1225 16.6938 1226 1227 k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev): 1228 1229 -4.2675 -3.2660 1.2199 5.6280 8.4334 11.2032 14.7882 15.0145 1230 15.8973 1231 1232 k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev): 1233 1234 -5.4393 -2.4374 2.5249 6.5557 8.4491 10.3432 14.9388 15.5765 1235 16.0400 1236 1237 k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev): 1238 1239 -5.2031 -3.0128 2.9176 6.9447 9.0583 9.9716 13.5990 15.0064 1240 16.3560 1241 1242 k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev): 1243 1244 -4.0704 -3.5279 1.3268 5.5663 8.4135 11.2962 14.6161 14.9590 1245 16.1535 1246 1247 k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev): 1248 1249 -5.2356 -1.8287 2.8446 3.9563 7.0821 9.2414 15.5548 16.0520 1250 19.5789 1251 1252 k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev): 1253 1254 -5.8461 -1.5226 3.2220 4.7457 9.4140 10.5171 12.1288 15.2962 1255 16.7936 1256 1257 k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev): 1258 1259 -7.1563 1.1798 3.8304 6.5556 9.5335 10.5360 11.1555 13.7809 1260 15.8322 1261 1262 k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev): 1263 1264 -5.5958 -2.0117 2.2923 6.4452 8.3190 10.4265 14.8449 15.6084 1265 16.1986 1266 1267 k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev): 1268 1269 -5.9639 -1.0268 2.7731 4.7650 9.2546 10.6889 11.9241 15.4587 1270 16.8696 1271 1272 k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev): 1273 1274 -7.2945 2.7980 4.2698 4.8713 8.1871 10.6971 11.7719 11.9667 1275 17.3860 1276 1277 k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev): 1278 1279 -6.9812 2.2866 3.4927 4.7263 7.9069 10.5201 11.1280 12.9228 1280 17.0499 1281 1282 k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev): 1283 1284 -6.1955 -0.4965 2.5283 5.6179 8.7067 9.1352 12.9850 16.3882 1285 16.8229 1286 1287 k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev): 1288 1289 -4.9446 -2.3370 2.0472 4.3190 8.0888 10.7322 14.9350 15.3389 1290 19.0403 1291 1292 k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev): 1293 1294 -6.3337 0.8880 2.7875 3.4203 8.9857 9.7867 12.5339 13.2477 1295 17.9978 1296 1297 k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev): 1298 1299 -6.1202 -0.9652 2.9450 5.7855 8.5156 9.1966 13.1320 16.2103 1300 16.9486 1301 1302 k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev): 1303 1304 -6.0032 -2.0020 3.8015 7.5068 8.5124 9.6037 14.3073 14.6620 1305 15.5941 1306 1307 k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev): 1308 1309 -4.5303 -3.2847 1.5229 6.8476 7.9871 12.0562 14.1083 14.8064 1310 15.4401 1311 1312 k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev): 1313 1314 -4.8778 -2.5034 2.0148 5.4059 7.4025 8.7706 15.5316 17.6967 1315 18.6256 1316 1317 k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev): 1318 1319 -4.6273 -2.9592 2.3301 4.3595 8.2418 10.7730 14.6663 15.4267 1320 18.5907 1321 1322 k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev): 1323 1324 -4.4356 -3.4186 1.5733 6.5981 8.3468 12.1642 13.7610 14.6738 1325 15.5140 1326 1327 k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev): 1328 1329 -5.2639 -2.2944 3.4117 4.0953 7.6341 11.6032 14.4770 14.8666 1330 17.0943 1331 1332 k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev): 1333 1334 -5.3668 -1.4361 2.6993 3.1199 8.5536 10.5903 13.0036 15.2502 1335 18.4098 1336 1337 k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev): 1338 1339 -6.3250 0.8212 2.7537 3.5188 8.9045 9.8536 12.7190 13.1034 1340 18.0761 1341 1342 k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev): 1343 1344 -5.0578 -2.0622 1.8198 5.1147 7.7824 8.4873 15.7077 17.5579 1345 18.7862 1346 1347 k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev): 1348 1349 -5.4872 -0.9308 2.3203 3.0713 8.3550 10.7084 12.9331 15.5105 1350 18.2897 1351 1352 k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev): 1353 1354 -6.4834 1.6966 2.4821 4.2687 7.6316 9.9704 10.9167 13.8229 1355 17.5047 1356 1357 the Fermi energy is 9.2136 ev 1358 1359! total energy = -25.27380418 Ry 1360 estimated scf accuracy < 9.6E-09 Ry 1361 smearing contrib. (-TS) = -0.00004080 Ry 1362 internal energy E=F+TS = -25.27376338 Ry 1363 1364 The total energy is F=E-TS. E is the sum of the following terms: 1365 one-electron contribution = 6.78609467 Ry 1366 hartree contribution = 1.62508589 Ry 1367 xc contribution = -6.58645073 Ry 1368 ewald contribution = -27.09849321 Ry 1369 1370 convergence has been achieved in 4 iterations 1371 1372 Forces acting on atoms (cartesian axes, Ry/au): 1373 1374 atom 1 type 1 force = 0.04859151 -0.03440568 -0.08617804 1375 atom 2 type 1 force = -0.04859151 0.03440568 0.08617804 1376 1377 Total force = 0.148132 Total SCF correction = 0.000089 1378 1379 number of scf cycles = 5 1380 number of bfgs steps = 4 1381 1382 energy old = -25.2617012637 Ry 1383 energy new = -25.2738041751 Ry 1384 1385 CASE: energy _new < energy _old 1386 1387 1388 WARNING: bfgs curvature condition failed, Theta= 0.773 1389 new trust radius = 0.0992935234 bohr 1390 new conv_thr = 0.0000000862 Ry 1391 1392 1393ATOMIC_POSITIONS (alat) 1394As 0.3733996337 0.3657974543 0.2672714859 1395As -0.3733996337 -0.3657974543 -0.2672714859 1396 1397 1398 1399 Writing output data file ./pwscf.save/ 1400 NEW-OLD atomic charge density approx. for the potential 1401 1402 total cpu time spent up to now is 17.6 secs 1403 1404 Self-consistent Calculation 1405 1406 iteration # 1 ecut= 25.00 Ry beta= 0.70 1407 Davidson diagonalization with overlap 1408 ethr = 1.00E-06, avg # of iterations = 9.2 1409 1410 total cpu time spent up to now is 18.8 secs 1411 1412 total energy = -25.28600949 Ry 1413 estimated scf accuracy < 0.00039148 Ry 1414 1415 iteration # 2 ecut= 25.00 Ry beta= 0.70 1416 Davidson diagonalization with overlap 1417 ethr = 3.91E-06, avg # of iterations = 1.9 1418 1419 total cpu time spent up to now is 19.3 secs 1420 1421 total energy = -25.28608031 Ry 1422 estimated scf accuracy < 0.00003613 Ry 1423 1424 iteration # 3 ecut= 25.00 Ry beta= 0.70 1425 Davidson diagonalization with overlap 1426 ethr = 3.61E-07, avg # of iterations = 1.3 1427 1428 total cpu time spent up to now is 19.7 secs 1429 1430 total energy = -25.28608689 Ry 1431 estimated scf accuracy < 0.00000164 Ry 1432 1433 iteration # 4 ecut= 25.00 Ry beta= 0.70 1434 Davidson diagonalization with overlap 1435 ethr = 1.64E-08, avg # of iterations = 2.2 1436 1437 total cpu time spent up to now is 20.2 secs 1438 1439 total energy = -25.28608715 Ry 1440 estimated scf accuracy < 0.00000011 Ry 1441 1442 iteration # 5 ecut= 25.00 Ry beta= 0.70 1443 Davidson diagonalization with overlap 1444 ethr = 1.15E-09, avg # of iterations = 2.7 1445 1446 total cpu time spent up to now is 20.7 secs 1447 1448 End of self-consistent calculation 1449 1450 k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev): 1451 1452 -7.5857 2.7172 5.1095 7.1255 8.9898 10.5686 11.3989 12.2813 1453 15.0244 1454 1455 k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev): 1456 1457 -6.4816 -0.5609 3.1180 7.9352 8.9063 10.2943 12.8538 14.1630 1458 15.2881 1459 1460 k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev): 1461 1462 -5.4186 -2.3298 2.6919 6.9363 9.0678 9.7695 13.6422 14.8890 1463 15.8636 1464 1465 k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev): 1466 1467 -7.1016 1.4870 3.6172 6.6196 9.9113 10.3428 10.8553 14.0012 1468 15.7769 1469 1470 k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev): 1471 1472 -6.4201 -0.9240 3.4865 8.0154 8.7882 10.2867 13.0097 14.2177 1473 15.3838 1474 1475 k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev): 1476 1477 -5.8803 -1.4940 3.3873 6.5044 7.1750 9.3721 16.0132 16.2138 1478 16.8048 1479 1480 k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev): 1481 1482 -4.1012 -3.3138 1.3593 5.6212 8.2075 11.4160 14.6735 15.2864 1483 15.7857 1484 1485 k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev): 1486 1487 -5.4472 -2.1635 2.5277 6.4965 8.3816 10.3206 14.8602 15.5462 1488 16.1224 1489 1490 k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev): 1491 1492 -5.2360 -2.7442 2.9582 6.8733 9.0692 9.9679 13.5179 14.9068 1493 15.9612 1494 1495 k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev): 1496 1497 -3.8769 -3.5881 1.4466 5.5746 8.1799 11.4914 14.5966 15.1473 1498 16.0265 1499 1500 k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev): 1501 1502 -5.0924 -1.9178 3.0637 3.9070 7.0770 9.2757 15.4665 16.0713 1503 19.6004 1504 1505 k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev): 1506 1507 -5.7899 -1.3896 3.3039 4.7268 9.3385 10.3138 12.4381 15.1505 1508 17.1550 1509 1510 k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev): 1511 1512 -7.0974 1.4150 3.7452 6.5142 9.7840 10.5137 10.8555 14.0410 1513 15.8051 1514 1515 k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev): 1516 1517 -5.5608 -1.8288 2.3312 6.4127 8.2925 10.3919 14.7800 15.5555 1518 16.2148 1519 1520 k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev): 1521 1522 -5.8805 -1.0072 2.9454 4.7504 9.2173 10.4541 12.2768 15.2399 1523 17.2418 1524 1525 k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev): 1526 1527 -7.2200 2.6918 4.5311 4.8802 8.3084 10.8641 11.5956 11.8829 1528 17.0291 1529 1530 k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev): 1531 1532 -6.8988 2.1854 3.4396 5.0982 8.0126 10.4716 11.1203 12.7832 1533 17.0467 1534 1535 k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev): 1536 1537 -6.1141 -0.4984 2.7818 5.5014 8.6136 9.1188 13.2389 16.2159 1538 16.9565 1539 1540 k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev): 1541 1542 -4.9152 -2.1503 2.1386 4.2377 7.9697 10.7918 14.8736 15.2535 1543 19.1093 1544 1545 k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev): 1546 1547 -6.2633 1.0945 2.7552 3.3877 9.2075 9.4568 12.5898 13.3636 1548 17.9041 1549 1550 k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev): 1551 1552 -6.0552 -0.8573 3.1048 5.6321 8.4202 9.2014 13.3697 16.1233 1553 17.0298 1554 1555 k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev): 1556 1557 -5.8732 -2.1178 4.0843 7.4581 8.6710 9.5903 13.9351 14.4950 1558 15.7188 1559 1560 k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev): 1561 1562 -4.2935 -3.4470 1.7312 6.7777 7.8973 12.1887 14.1825 14.8120 1563 15.3571 1564 1565 k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev): 1566 1567 -4.9128 -2.1630 1.9994 5.2660 7.2892 8.8531 15.5434 17.4976 1568 18.8603 1569 1570 k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev): 1571 1572 -4.7012 -2.6146 2.3800 4.2689 8.0499 10.8516 14.6709 15.3383 1573 18.7899 1574 1575 k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev): 1576 1577 -4.1743 -3.5957 1.7741 6.5795 8.1579 12.3165 13.8725 14.7202 1578 15.3878 1579 1580 k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev): 1581 1582 -5.0891 -2.4384 3.6724 4.0470 7.7234 11.5540 14.2359 14.8951 1583 17.2913 1584 1585 k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev): 1586 1587 -5.3020 -1.2868 2.7534 3.0777 8.4313 10.5490 13.2333 15.1491 1588 18.6037 1589 1590 k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev): 1591 1592 -6.2570 1.0400 2.7393 3.4552 9.0862 9.5693 12.7031 13.2753 1593 18.0096 1594 1595 k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev): 1596 1597 -5.0397 -1.8137 1.8318 5.0298 7.5755 8.6466 15.6614 17.4117 1598 18.9185 1599 1600 k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev): 1601 1602 -5.3961 -0.8902 2.4719 3.0204 8.3017 10.6175 13.1763 15.3119 1603 18.5490 1604 1605 k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev): 1606 1607 -6.3902 1.4918 2.5708 4.5917 7.7250 10.0732 10.6829 13.7452 1608 17.3708 1609 1610 the Fermi energy is 9.2217 ev 1611 1612! total energy = -25.28608719 Ry 1613 estimated scf accuracy < 6.0E-09 Ry 1614 smearing contrib. (-TS) = -0.00006799 Ry 1615 internal energy E=F+TS = -25.28601920 Ry 1616 1617 The total energy is F=E-TS. E is the sum of the following terms: 1618 one-electron contribution = 6.90330102 Ry 1619 hartree contribution = 1.57537715 Ry 1620 xc contribution = -6.57682208 Ry 1621 ewald contribution = -27.18787529 Ry 1622 1623 convergence has been achieved in 5 iterations 1624 1625 Forces acting on atoms (cartesian axes, Ry/au): 1626 1627 atom 1 type 1 force = 0.04415688 -0.08307178 -0.09502160 1628 atom 2 type 1 force = -0.04415688 0.08307178 0.09502160 1629 1630 Total force = 0.189102 Total SCF correction = 0.000080 1631 1632 number of scf cycles = 6 1633 number of bfgs steps = 5 1634 1635 energy old = -25.2738041751 Ry 1636 energy new = -25.2860871907 Ry 1637 1638 CASE: energy _new < energy _old 1639 1640 new trust radius = 0.1489402851 bohr 1641 new conv_thr = 0.0000000950 Ry 1642 1643 1644ATOMIC_POSITIONS (alat) 1645As 0.3942986904 0.3646932155 0.2636116205 1646As -0.3942986904 -0.3646932155 -0.2636116205 1647 1648 1649 1650 Writing output data file ./pwscf.save/ 1651 NEW-OLD atomic charge density approx. for the potential 1652 1653 total cpu time spent up to now is 20.8 secs 1654 1655 Self-consistent Calculation 1656 1657 iteration # 1 ecut= 25.00 Ry beta= 0.70 1658 Davidson diagonalization with overlap 1659 ethr = 1.00E-06, avg # of iterations = 10.4 1660 1661 total cpu time spent up to now is 22.2 secs 1662 1663 total energy = -25.30752659 Ry 1664 estimated scf accuracy < 0.00178405 Ry 1665 1666 iteration # 2 ecut= 25.00 Ry beta= 0.70 1667 Davidson diagonalization with overlap 1668 ethr = 1.78E-05, avg # of iterations = 1.9 1669 1670 total cpu time spent up to now is 22.7 secs 1671 1672 total energy = -25.30792723 Ry 1673 estimated scf accuracy < 0.00038110 Ry 1674 1675 iteration # 3 ecut= 25.00 Ry beta= 0.70 1676 Davidson diagonalization with overlap 1677 ethr = 3.81E-06, avg # of iterations = 1.1 1678 1679 total cpu time spent up to now is 23.1 secs 1680 1681 total energy = -25.30798746 Ry 1682 estimated scf accuracy < 0.00000725 Ry 1683 1684 iteration # 4 ecut= 25.00 Ry beta= 0.70 1685 Davidson diagonalization with overlap 1686 ethr = 7.25E-08, avg # of iterations = 2.5 1687 1688 total cpu time spent up to now is 23.6 secs 1689 1690 total energy = -25.30798889 Ry 1691 estimated scf accuracy < 0.00000040 Ry 1692 1693 iteration # 5 ecut= 25.00 Ry beta= 0.70 1694 Davidson diagonalization with overlap 1695 ethr = 4.01E-09, avg # of iterations = 2.3 1696 1697 total cpu time spent up to now is 24.1 secs 1698 1699 End of self-consistent calculation 1700 1701 k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev): 1702 1703 -7.4843 2.6814 5.6250 6.9624 9.2583 10.1376 11.2535 12.6244 1704 15.3779 1705 1706 k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev): 1707 1708 -6.3817 -0.5144 3.5002 7.8409 8.6973 10.4349 12.9733 13.9278 1709 15.0885 1710 1711 k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev): 1712 1713 -5.3718 -2.1127 2.9342 6.8096 8.9396 9.9409 13.4719 14.5465 1714 15.5236 1715 1716 k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev): 1717 1718 -7.0129 1.7941 3.6290 6.5624 10.1205 10.3589 10.4939 14.2563 1719 15.7671 1720 1721 k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev): 1722 1723 -6.3443 -0.7311 3.7291 7.8620 8.6267 10.4376 13.0946 13.9196 1724 15.1993 1725 1726 k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev): 1727 1728 -5.7397 -1.5130 3.7443 6.5084 6.9053 9.6725 15.6553 15.9905 1729 16.7830 1730 1731 k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev): 1732 1733 -4.0237 -3.1727 1.6034 5.4889 7.9758 11.7403 14.3957 15.6562 1734 15.7373 1735 1736 k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev): 1737 1738 -5.4577 -1.7458 2.5965 6.3325 8.3692 10.2471 14.6651 15.4160 1739 16.1857 1740 1741 k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev): 1742 1743 -5.2714 -2.3604 3.1105 6.7505 8.9562 10.0458 13.4112 14.5992 1744 15.5526 1745 1746 k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev): 1747 1748 -3.9215 -3.3067 1.6614 5.4601 7.9509 11.7974 14.3517 15.5097 1749 15.9352 1750 1751 k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev): 1752 1753 -4.8980 -1.9687 3.3948 3.7762 6.9149 9.5778 15.3069 16.1080 1754 19.2679 1755 1756 k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev): 1757 1758 -5.7065 -1.1907 3.4853 4.6586 9.3129 10.0036 12.9104 14.9373 1759 17.1165 1760 1761 k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev): 1762 1763 -7.0102 1.7362 3.7283 6.4789 10.0608 10.4029 10.5525 14.2812 1764 15.7994 1765 1766 k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev): 1767 1768 -5.5205 -1.5385 2.4657 6.2857 8.3172 10.2974 14.6055 15.4021 1769 16.2159 1770 1771 k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev): 1772 1773 -5.7621 -0.9595 3.2612 4.6811 9.2319 10.0954 12.8083 14.9618 1774 17.0669 1775 1776 k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev): 1777 1778 -7.1066 2.5476 4.7696 5.0644 8.4867 10.9440 11.4143 11.9742 1779 16.4696 1780 1781 k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev): 1782 1783 -6.7726 2.0726 3.3273 5.6906 8.2026 10.1870 11.3079 12.6362 1784 16.9879 1785 1786 k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev): 1787 1788 -6.0079 -0.4344 3.2181 5.2713 8.3008 9.2405 13.6098 15.9873 1789 17.0572 1790 1791 k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev): 1792 1793 -4.8892 -1.8409 2.3729 4.0511 7.7404 10.9221 14.6947 15.2134 1794 19.1187 1795 1796 k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev): 1797 1798 -6.1495 1.2593 2.8137 3.4276 8.9770 9.5736 12.6248 13.5208 1799 17.8015 1800 1801 k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev): 1802 1803 -5.9727 -0.6466 3.4122 5.3588 8.1715 9.2846 13.7052 15.9749 1804 17.0793 1805 1806 k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev): 1807 1808 -5.7202 -2.1709 4.5391 7.3197 8.8077 9.6321 13.3116 14.1771 1809 15.9816 1810 1811 k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev): 1812 1813 -4.1315 -3.4368 2.0773 6.6096 7.7179 12.3364 14.1327 14.9206 1814 15.3226 1815 1816 k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev): 1817 1818 -4.9572 -1.6298 2.0233 5.0386 7.0497 9.0069 15.6096 17.2140 1819 18.9049 1820 1821 k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev): 1822 1823 -4.7807 -2.1130 2.5359 4.0712 7.7648 10.9743 14.6084 15.2577 1824 18.9616 1825 1826 k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev): 1827 1828 -4.0400 -3.5462 2.1048 6.4834 7.8687 12.4534 13.9465 14.9061 1829 15.2305 1830 1831 k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev): 1832 1833 -4.8687 -2.5346 3.8927 4.0811 7.8169 11.5888 13.7827 15.0692 1834 17.5504 1835 1836 k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev): 1837 1838 -5.2091 -1.0377 2.7262 3.1142 8.2930 10.4735 13.5542 15.0938 1839 18.7819 1840 1841 k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev): 1842 1843 -6.1453 1.2199 2.8107 3.4663 8.9370 9.6113 12.6776 13.4815 1844 17.9037 1845 1846 k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev): 1847 1848 -5.0219 -1.4137 1.9093 4.8773 7.2217 8.8990 15.6698 17.1683 1849 18.8842 1850 1851 k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev): 1852 1853 -5.2657 -0.7960 2.6300 3.0006 8.2310 10.4991 13.5244 15.1539 1854 18.7996 1855 1856 k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev): 1857 1858 -6.2360 1.1245 2.7531 5.0856 7.8882 10.1757 10.4357 13.6991 1859 17.1538 1860 1861 the Fermi energy is 9.2752 ev 1862 1863! total energy = -25.30798900 Ry 1864 estimated scf accuracy < 0.00000002 Ry 1865 smearing contrib. (-TS) = -0.00011223 Ry 1866 internal energy E=F+TS = -25.30787677 Ry 1867 1868 The total energy is F=E-TS. E is the sum of the following terms: 1869 one-electron contribution = 7.08910132 Ry 1870 hartree contribution = 1.49423572 Ry 1871 xc contribution = -6.56155649 Ry 1872 ewald contribution = -27.32965732 Ry 1873 1874 convergence has been achieved in 5 iterations 1875 1876 Forces acting on atoms (cartesian axes, Ry/au): 1877 1878 atom 1 type 1 force = 0.05309292 -0.13408592 -0.10982490 1879 atom 2 type 1 force = -0.05309292 0.13408592 0.10982490 1880 1881 Total force = 0.256357 Total SCF correction = 0.000155 1882 1883 number of scf cycles = 7 1884 number of bfgs steps = 6 1885 1886 energy old = -25.2860871907 Ry 1887 energy new = -25.3079890007 Ry 1888 1889 CASE: energy _new < energy _old 1890 1891 1892 WARNING: bfgs curvature condition failed, Theta= 0.026 1893 new trust radius = 0.2234104276 bohr 1894 new conv_thr = 0.0000001000 Ry 1895 1896 1897ATOMIC_POSITIONS (alat) 1898As 0.4256478910 0.3630353118 0.2581258056 1899As -0.4256478910 -0.3630353118 -0.2581258056 1900 1901 1902 1903 Writing output data file ./pwscf.save/ 1904 NEW-OLD atomic charge density approx. for the potential 1905 1906 total cpu time spent up to now is 24.1 secs 1907 1908 Self-consistent Calculation 1909 1910 iteration # 1 ecut= 25.00 Ry beta= 0.70 1911 Davidson diagonalization with overlap 1912 c_bands: 1 eigenvalues not converged 1913 c_bands: 1 eigenvalues not converged 1914 c_bands: 1 eigenvalues not converged 1915 ethr = 1.00E-06, avg # of iterations = 11.6 1916 1917 total cpu time spent up to now is 25.6 secs 1918 1919 total energy = -25.34021272 Ry 1920 estimated scf accuracy < 0.00116884 Ry 1921 1922 iteration # 2 ecut= 25.00 Ry beta= 0.70 1923 Davidson diagonalization with overlap 1924 ethr = 1.17E-05, avg # of iterations = 1.5 1925 1926 total cpu time spent up to now is 26.1 secs 1927 1928 total energy = -25.34036894 Ry 1929 estimated scf accuracy < 0.00012171 Ry 1930 1931 iteration # 3 ecut= 25.00 Ry beta= 0.70 1932 Davidson diagonalization with overlap 1933 ethr = 1.22E-06, avg # of iterations = 1.7 1934 1935 total cpu time spent up to now is 26.5 secs 1936 1937 total energy = -25.34039415 Ry 1938 estimated scf accuracy < 0.00000907 Ry 1939 1940 iteration # 4 ecut= 25.00 Ry beta= 0.70 1941 Davidson diagonalization with overlap 1942 ethr = 9.07E-08, avg # of iterations = 1.5 1943 1944 total cpu time spent up to now is 26.9 secs 1945 1946 total energy = -25.34039524 Ry 1947 estimated scf accuracy < 0.00000018 Ry 1948 1949 iteration # 5 ecut= 25.00 Ry beta= 0.70 1950 Davidson diagonalization with overlap 1951 ethr = 1.81E-09, avg # of iterations = 4.0 1952 1953 total cpu time spent up to now is 27.5 secs 1954 1955 End of self-consistent calculation 1956 1957 k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev): 1958 1959 -7.3033 2.8156 6.4695 6.7258 9.2295 9.9167 11.0379 13.4575 1960 15.4610 1961 1962 k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev): 1963 1964 -6.2202 -0.3099 4.2113 7.7530 8.1802 10.7665 12.5742 13.6558 1965 15.2234 1966 1967 k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev): 1968 1969 -5.2760 -1.7495 3.5127 6.6591 8.4946 10.2895 12.9116 14.0422 1970 15.6090 1971 1972 k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev): 1973 1974 -6.8434 2.1646 3.9060 6.5701 9.6579 10.3272 10.7953 14.3370 1975 15.6637 1976 1977 k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev): 1978 1979 -6.2141 -0.3435 4.2472 7.7485 8.1744 10.7747 12.5966 13.6430 1980 15.2458 1981 1982 k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev): 1983 1984 -5.5502 -1.2930 4.3164 6.2159 6.5124 10.5359 15.0112 15.5751 1985 16.2960 1986 1987 k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev): 1988 1989 -4.0819 -2.6144 2.0253 5.0577 7.8488 12.2685 13.8958 15.6970 1990 16.3088 1991 1992 k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev): 1993 1994 -5.4255 -1.0651 2.7972 6.0290 8.4731 10.1063 14.3427 14.7968 1995 16.5505 1996 1997 k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev): 1998 1999 -5.2613 -1.7890 3.5427 6.6429 8.5035 10.3097 12.9142 14.0452 2000 15.6039 2001 2002 k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev): 2003 2004 -4.0725 -2.6302 2.0368 5.0533 7.8428 12.2879 13.8759 15.7138 2005 16.3020 2006 2007 k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev): 2008 2009 -4.5990 -1.8663 3.4966 3.9085 6.5197 10.4322 15.1284 16.0973 2010 18.4442 2011 2012 k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev): 2013 2014 -5.5363 -0.8787 3.8772 4.5201 9.4617 9.5582 13.6334 14.6848 2015 16.0059 2016 2017 k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev): 2018 2019 -6.8428 2.1510 3.9280 6.5510 9.6671 10.3239 10.8042 14.3388 2020 15.6730 2021 2022 k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev): 2023 2024 -5.4342 -1.0316 2.7754 6.0233 8.4637 10.1126 14.3289 14.7904 2025 16.5600 2026 2027 k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev): 2028 2029 -5.5455 -0.8425 3.8414 4.5262 9.4499 9.5655 13.6170 14.6800 2030 16.0073 2031 2032 k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev): 2033 2034 -6.8913 2.3173 4.9279 5.6925 8.6893 10.9298 11.3913 12.4513 2035 15.5700 2036 2037 k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev): 2038 2039 -6.5326 1.8765 3.2421 6.7017 8.6394 9.6900 11.4087 12.7597 2040 16.8149 2041 2042 k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev): 2043 2044 -5.8413 -0.1355 3.9703 4.8681 7.6761 9.5247 14.1535 15.7656 2045 16.8904 2046 2047 k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev): 2048 2049 -4.8256 -1.2772 2.9108 3.6596 7.3181 11.2254 14.3063 15.2637 2050 19.0789 2051 2052 k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev): 2053 2054 -5.9073 1.0601 3.3231 3.6886 8.2890 10.2138 12.6618 13.6793 2055 17.6708 2056 2057 k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev): 2058 2059 -5.8362 -0.1675 3.9994 4.8847 7.6543 9.5309 14.1704 15.7733 2060 16.8882 2061 2062 k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev): 2063 2064 -5.5538 -1.9592 5.3373 6.9824 8.7198 10.0194 12.2858 13.6094 2065 16.4890 2066 2067 k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev): 2068 2069 -4.2911 -2.8070 2.6543 6.2719 7.3690 12.4455 13.9015 14.8278 2070 15.7319 2071 2072 k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev): 2073 2074 -4.9577 -0.7026 2.0577 4.7376 6.5757 9.2956 15.8526 16.9097 2075 18.3435 2076 2077 k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev): 2078 2079 -4.8118 -1.3194 2.9401 3.6628 7.3183 11.2376 14.3033 15.2668 2080 19.0685 2081 2082 k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev): 2083 2084 -4.2845 -2.8171 2.6589 6.2528 7.3912 12.4696 13.8775 14.8317 2085 15.6903 2086 2087 k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev): 2088 2089 -4.6186 -2.3694 3.5198 4.7448 7.8864 11.9150 13.0902 15.4209 2090 17.9147 2091 2092 k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev): 2093 2094 -5.0196 -0.5915 2.4012 3.4481 8.1642 10.3976 13.9452 15.3480 2095 18.7388 2096 2097 k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev): 2098 2099 -5.9063 1.0527 3.3187 3.6997 8.2861 10.2167 12.6690 13.6754 2100 17.6888 2101 2102 k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev): 2103 2104 -4.9651 -0.6681 2.0383 4.7080 6.6027 9.2814 15.8635 16.8997 2105 18.3424 2106 2107 k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev): 2108 2109 -5.0281 -0.5549 2.3951 3.4233 8.1561 10.3971 13.9435 15.3477 2110 18.7583 2111 2112 k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev): 2113 2114 -5.9134 0.4432 3.1811 5.8298 8.2190 10.0796 10.4735 13.7404 2115 16.8536 2116 2117 the Fermi energy is 9.4937 ev 2118 2119! total energy = -25.34039537 Ry 2120 estimated scf accuracy < 8.5E-09 Ry 2121 smearing contrib. (-TS) = -0.00002427 Ry 2122 internal energy E=F+TS = -25.34037110 Ry 2123 2124 The total energy is F=E-TS. E is the sum of the following terms: 2125 one-electron contribution = 7.35417560 Ry 2126 hartree contribution = 1.39197181 Ry 2127 xc contribution = -6.54353229 Ry 2128 ewald contribution = -27.54298621 Ry 2129 2130 convergence has been achieved in 5 iterations 2131 2132 Forces acting on atoms (cartesian axes, Ry/au): 2133 2134 atom 1 type 1 force = 0.03280570 -0.20444244 -0.14555666 2135 atom 2 type 1 force = -0.03280570 0.20444244 0.14555666 2136 2137 Total force = 0.357938 Total SCF correction = 0.000051 2138 2139 number of scf cycles = 8 2140 number of bfgs steps = 7 2141 2142 energy old = -25.3079890007 Ry 2143 energy new = -25.3403953664 Ry 2144 2145 CASE: energy _new < energy _old 2146 2147 new trust radius = 0.3351156415 bohr 2148 new conv_thr = 0.0000001000 Ry 2149 2150 2151ATOMIC_POSITIONS (alat) 2152As 0.4721792460 0.3604958458 0.2474713094 2153As -0.4721792460 -0.3604958458 -0.2474713094 2154 2155 2156 2157 Writing output data file ./pwscf.save/ 2158 NEW-OLD atomic charge density approx. for the potential 2159 2160 total cpu time spent up to now is 27.6 secs 2161 2162 Self-consistent Calculation 2163 2164 iteration # 1 ecut= 25.00 Ry beta= 0.70 2165 Davidson diagonalization with overlap 2166 c_bands: 1 eigenvalues not converged 2167 c_bands: 1 eigenvalues not converged 2168 ethr = 1.00E-06, avg # of iterations = 12.5 2169 2170 total cpu time spent up to now is 29.3 secs 2171 2172 total energy = -25.39791477 Ry 2173 estimated scf accuracy < 0.00181920 Ry 2174 2175 iteration # 2 ecut= 25.00 Ry beta= 0.70 2176 Davidson diagonalization with overlap 2177 ethr = 1.82E-05, avg # of iterations = 1.0 2178 2179 total cpu time spent up to now is 29.7 secs 2180 2181 total energy = -25.39799046 Ry 2182 estimated scf accuracy < 0.00010392 Ry 2183 2184 iteration # 3 ecut= 25.00 Ry beta= 0.70 2185 Davidson diagonalization with overlap 2186 ethr = 1.04E-06, avg # of iterations = 1.1 2187 2188 total cpu time spent up to now is 30.1 secs 2189 2190 total energy = -25.39799415 Ry 2191 estimated scf accuracy < 0.00000177 Ry 2192 2193 iteration # 4 ecut= 25.00 Ry beta= 0.70 2194 Davidson diagonalization with overlap 2195 ethr = 1.77E-08, avg # of iterations = 3.5 2196 2197 total cpu time spent up to now is 30.7 secs 2198 2199 total energy = -25.39799494 Ry 2200 estimated scf accuracy < 0.00000010 Ry 2201 2202 iteration # 5 ecut= 25.00 Ry beta= 0.70 2203 Davidson diagonalization with overlap 2204 ethr = 1.02E-09, avg # of iterations = 2.3 2205 2206 total cpu time spent up to now is 31.2 secs 2207 2208 End of self-consistent calculation 2209 2210 k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev): 2211 2212 -7.0486 3.2810 6.3527 7.4702 8.4079 10.6640 10.8007 14.5332 2213 15.1494 2214 2215 k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev): 2216 2217 -5.9807 0.0311 5.1990 7.2681 7.9559 11.4300 11.5238 13.0639 2218 15.8526 2219 2220 k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev): 2221 2222 -4.9980 -1.5408 4.5622 6.5904 7.6751 10.9774 11.8642 13.4266 2223 16.5029 2224 2225 k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev): 2226 2227 -6.5694 2.2101 4.6971 6.7263 8.9272 10.4651 11.1416 14.5081 2228 15.4813 2229 2230 k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev): 2231 2232 -6.0346 0.3177 4.9527 7.2625 7.9924 11.1466 11.4806 13.1494 2233 15.7970 2234 2235 k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev): 2236 2237 -5.3521 -0.6353 4.9695 5.1316 6.6030 11.9786 14.1843 14.4051 2238 15.4606 2239 2240 k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev): 2241 2242 -3.9923 -1.9314 2.5947 4.2979 7.9356 12.2973 13.8191 15.8850 2243 16.4736 2244 2245 k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev): 2246 2247 -5.2768 -0.2592 2.9744 5.7888 8.6208 10.0251 13.6249 14.1127 2248 17.0793 2249 2250 k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev): 2251 2252 -5.1380 -1.1709 4.3206 6.8389 7.4557 10.6819 11.8686 13.3851 2253 16.6153 2254 2255 k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev): 2256 2257 -4.0794 -1.7510 2.4517 4.3320 8.0078 12.0672 14.0716 15.5759 2258 16.5326 2259 2260 k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev): 2261 2262 -4.1399 -1.6908 3.2090 4.4585 5.9680 11.7427 15.0629 15.6252 2263 17.8484 2264 2265 k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev): 2266 2267 -5.2314 -0.5934 4.0924 4.7127 8.9544 10.0447 13.7655 14.7462 2268 15.0269 2269 2270 k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev): 2271 2272 -6.5795 2.3782 4.4703 6.9028 8.8326 10.3909 11.1216 14.3460 2273 15.5985 2274 2275 k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev): 2276 2277 -5.2126 -0.5359 3.1668 5.7817 8.7099 10.0188 13.6603 14.2868 2278 16.9802 2279 2280 k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev): 2281 2282 -5.1379 -0.9089 4.2413 4.7989 8.8321 10.2705 13.9634 14.7352 2283 15.0446 2284 2285 k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev): 2286 2287 -6.5538 1.8398 5.5757 6.2987 8.4494 11.4009 11.8407 13.2145 2288 14.2752 2289 2290 k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev): 2291 2292 -6.1459 1.2458 3.6411 7.9897 9.1211 9.2966 11.1033 13.5010 2293 16.2797 2294 2295 k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev): 2296 2297 -5.6044 0.5053 3.9644 5.4880 6.5337 9.9756 14.4149 15.9415 2298 16.0318 2299 2300 k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev): 2301 2302 -4.5835 -0.7035 3.0036 3.8131 6.8407 11.8314 13.6594 15.2596 2303 18.0888 2304 2305 k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev): 2306 2307 -5.4275 0.1496 4.0830 4.6461 7.4602 11.1694 12.7592 13.6735 2308 17.3246 2309 2310 k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev): 2311 2312 -5.6342 0.7391 3.7439 5.2759 6.7838 9.9658 14.2454 15.7432 2313 16.1217 2314 2315 k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev): 2316 2317 -5.4631 -1.2106 6.2802 6.5716 8.4717 10.5921 10.8694 12.6375 2318 17.1586 2319 2320 k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev): 2321 2322 -4.4573 -1.7329 3.1752 5.9772 6.8030 12.2465 13.3033 14.7465 2323 16.5038 2324 2325 k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev): 2326 2327 -4.7855 0.5169 1.8082 4.6893 5.8123 9.6884 16.3528 16.7891 2328 17.3579 2329 2330 k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev): 2331 2332 -4.6802 -0.3519 2.9117 3.6051 6.8736 11.6948 13.6145 15.2380 2333 18.2580 2334 2335 k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev): 2336 2337 -4.5056 -1.6368 3.1962 5.9843 6.6832 12.0506 13.3762 14.8573 2338 16.8833 2339 2340 k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev): 2341 2342 -4.4350 -1.7004 2.8433 5.5740 7.8574 12.1501 12.6232 15.6859 2343 17.1432 2344 2345 k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev): 2346 2347 -4.6272 -0.3098 2.1580 3.8293 8.0725 10.4405 14.2288 16.1639 2348 17.9268 2349 2350 k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev): 2351 2352 -5.4479 0.2478 4.2244 4.3865 7.5204 11.1455 12.6897 13.6655 2353 17.2041 2354 2355 k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev): 2356 2357 -4.7671 0.3535 1.9159 4.9387 5.5756 9.7487 16.1862 16.9274 2358 17.3703 2359 2360 k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev): 2361 2362 -4.5718 -0.4947 2.1093 4.0137 8.1049 10.5140 14.2473 16.1883 2363 17.7283 2364 2365 k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev): 2366 2367 -5.2785 -0.7486 4.0563 6.4299 8.4793 10.2668 10.8738 13.7519 2368 16.8484 2369 2370 the Fermi energy is 9.1879 ev 2371 2372! total energy = -25.39799496 Ry 2373 estimated scf accuracy < 3.3E-09 Ry 2374 smearing contrib. (-TS) = 0.00002970 Ry 2375 internal energy E=F+TS = -25.39802466 Ry 2376 2377 The total energy is F=E-TS. E is the sum of the following terms: 2378 one-electron contribution = 7.71252663 Ry 2379 hartree contribution = 1.24771654 Ry 2380 xc contribution = -6.51707816 Ry 2381 ewald contribution = -27.84118967 Ry 2382 2383 convergence has been achieved in 5 iterations 2384 2385 Forces acting on atoms (cartesian axes, Ry/au): 2386 2387 atom 1 type 1 force = 0.03345950 -0.23070531 -0.15640459 2388 atom 2 type 1 force = -0.03345950 0.23070531 0.15640459 2389 2390 Total force = 0.397006 Total SCF correction = 0.000039 2391 2392 number of scf cycles = 9 2393 number of bfgs steps = 8 2394 2395 energy old = -25.3403953664 Ry 2396 energy new = -25.3979949609 Ry 2397 2398 CASE: energy _new < energy _old 2399 2400 2401 WARNING: bfgs curvature condition failed, Theta= 0.600 2402 uphill step: resetting bfgs history 2403 2404 new trust radius = 0.2807256174 bohr 2405 new conv_thr = 0.0000001000 Ry 2406 2407 2408ATOMIC_POSITIONS (alat) 2409As 0.4769521265 0.3275865386 0.2251607406 2410As -0.4769521265 -0.3275865386 -0.2251607406 2411 2412 2413 2414 Writing output data file ./pwscf.save/ 2415 NEW-OLD atomic charge density approx. for the potential 2416 2417 total cpu time spent up to now is 31.3 secs 2418 2419 Self-consistent Calculation 2420 2421 iteration # 1 ecut= 25.00 Ry beta= 0.70 2422 Davidson diagonalization with overlap 2423 ethr = 1.00E-06, avg # of iterations = 11.3 2424 2425 total cpu time spent up to now is 32.9 secs 2426 2427 total energy = -25.48184900 Ry 2428 estimated scf accuracy < 0.00297863 Ry 2429 2430 iteration # 2 ecut= 25.00 Ry beta= 0.70 2431 Davidson diagonalization with overlap 2432 ethr = 2.98E-05, avg # of iterations = 2.0 2433 2434 total cpu time spent up to now is 33.4 secs 2435 2436 total energy = -25.48221750 Ry 2437 estimated scf accuracy < 0.00016239 Ry 2438 2439 iteration # 3 ecut= 25.00 Ry beta= 0.70 2440 Davidson diagonalization with overlap 2441 ethr = 1.62E-06, avg # of iterations = 1.8 2442 2443 total cpu time spent up to now is 33.8 secs 2444 2445 total energy = -25.48224617 Ry 2446 estimated scf accuracy < 0.00000779 Ry 2447 2448 iteration # 4 ecut= 25.00 Ry beta= 0.70 2449 Davidson diagonalization with overlap 2450 ethr = 7.79E-08, avg # of iterations = 3.0 2451 2452 total cpu time spent up to now is 34.3 secs 2453 2454 total energy = -25.48224862 Ry 2455 estimated scf accuracy < 0.00000038 Ry 2456 2457 iteration # 5 ecut= 25.00 Ry beta= 0.70 2458 Davidson diagonalization with overlap 2459 ethr = 3.83E-09, avg # of iterations = 2.8 2460 2461 total cpu time spent up to now is 34.9 secs 2462 2463 End of self-consistent calculation 2464 2465 k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev): 2466 2467 -6.4770 3.5168 6.9860 7.2403 8.1028 11.9376 12.0608 13.3096 2468 14.9577 2469 2470 k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev): 2471 2472 -5.2950 0.2279 5.3568 7.8434 8.4868 10.5939 11.0108 13.1595 2473 15.7905 2474 2475 k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev): 2476 2477 -3.8295 -1.9928 5.2905 7.0452 7.3851 10.9907 11.5057 12.4599 2478 17.0866 2479 2480 k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev): 2481 2482 -5.9213 2.0148 5.7335 6.5223 8.9280 10.7634 12.0974 13.6555 2483 14.7269 2484 2485 k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev): 2486 2487 -5.3295 0.3850 5.2189 7.8366 8.6048 10.5043 10.8036 13.2579 2488 15.7897 2489 2490 k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev): 2491 2492 -4.7033 0.1160 5.0616 5.2227 5.8828 12.2440 14.1198 14.3149 2493 14.9679 2494 2495 k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev): 2496 2497 -2.6327 -2.0177 2.6674 4.0899 7.7148 11.7799 14.1097 15.9272 2498 16.9944 2499 2500 k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev): 2501 2502 -4.3226 -0.6377 3.7989 5.6809 8.3267 10.4174 13.3612 14.0843 2503 16.1113 2504 2505 k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev): 2506 2507 -3.9843 -1.7333 5.1823 7.0657 7.4269 10.8309 11.3285 12.5830 2508 17.1401 2509 2510 k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev): 2511 2512 -2.8061 -1.7799 2.5520 4.1092 7.8029 11.6303 14.3000 15.7452 2513 16.8938 2514 2515 k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev): 2516 2517 -3.3546 -0.7899 2.6570 4.6341 5.3884 11.8466 14.9480 15.6306 2518 17.6231 2519 2520 k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev): 2521 2522 -4.3250 -0.6757 4.3747 4.9761 8.6660 10.1913 13.3218 14.6347 2523 15.2028 2524 2525 k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev): 2526 2527 -5.9263 2.0604 5.6282 6.6287 8.8986 10.7166 12.1336 13.5150 2528 14.7676 2529 2530 k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev): 2531 2532 -4.2676 -0.7861 3.8766 5.6556 8.4187 10.3762 13.4064 14.2952 2533 15.9089 2534 2535 k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev): 2536 2537 -4.2541 -0.8557 4.3573 5.1013 8.6535 10.2481 13.4226 14.8792 2538 15.0020 2539 2540 k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev): 2541 2542 -5.9238 1.9903 6.0721 6.3101 8.7115 10.9700 12.6040 12.9368 2543 14.3426 2544 2545 k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev): 2546 2547 -5.3980 0.7552 4.7510 8.1925 9.1314 9.6333 10.4885 13.6138 2548 15.9445 2549 2550 k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev): 2551 2552 -4.8068 0.5778 4.3989 5.4658 5.9757 11.5522 14.1724 14.7893 2553 15.0681 2554 2555 k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev): 2556 2557 -3.2179 -1.2138 2.8920 3.8204 7.3404 11.9950 13.4203 16.1033 2558 16.8813 2559 2560 k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev): 2561 2562 -4.4436 -0.3488 4.1899 5.1790 7.9741 10.8102 13.1363 13.5543 2563 16.3819 2564 2565 k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev): 2566 2567 -4.8316 0.7168 4.2475 5.3555 6.1335 11.5119 14.1030 14.7438 2568 15.1082 2569 2570 k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev): 2571 2572 -4.6872 -1.1102 6.9398 7.0704 9.0110 10.0730 10.5648 10.9409 2573 17.6740 2574 2575 k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev): 2576 2577 -3.1042 -2.0958 3.2531 6.3152 6.6462 11.9518 12.8223 15.1528 2578 16.6191 2579 2580 k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev): 2581 2582 -3.6624 0.1437 2.0746 4.8466 5.1846 11.1397 15.6217 15.8323 2583 17.2269 2584 2585 k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev): 2586 2587 -3.3529 -0.9458 2.8421 3.7230 7.3731 11.8195 13.4509 16.0139 2588 17.0122 2589 2590 k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev): 2591 2592 -3.1837 -1.9873 3.2468 6.1742 6.7669 11.8746 12.7522 15.3393 2593 16.8247 2594 2595 k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev): 2596 2597 -3.2190 -1.9131 3.1253 5.8978 7.2542 11.6441 12.6326 16.1070 2598 16.9969 2599 2600 k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev): 2601 2602 -3.3807 -0.8060 2.4884 3.7976 7.8272 11.1306 14.0147 16.2466 2603 16.7743 2604 2605 k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev): 2606 2607 -4.4567 -0.3136 4.3043 5.0016 8.0489 10.7428 13.0960 13.6340 2608 16.2490 2609 2610 k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev): 2611 2612 -3.6318 0.0245 2.1413 4.9556 5.0882 11.2113 15.4959 15.8790 2613 17.2696 2614 2615 k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev): 2616 2617 -3.3072 -0.9433 2.4214 3.9082 7.8794 11.1483 14.1455 16.2382 2618 16.6191 2619 2620 k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev): 2621 2622 -4.1779 -1.3688 5.0775 6.6081 8.1628 10.3458 10.9168 12.8764 2623 17.2674 2624 2625 the Fermi energy is 9.5760 ev 2626 2627! total energy = -25.48224875 Ry 2628 estimated scf accuracy < 0.00000002 Ry 2629 smearing contrib. (-TS) = 0.00000906 Ry 2630 internal energy E=F+TS = -25.48225781 Ry 2631 2632 The total energy is F=E-TS. E is the sum of the following terms: 2633 one-electron contribution = 8.34096251 Ry 2634 hartree contribution = 0.98073118 Ry 2635 xc contribution = -6.45132537 Ry 2636 ewald contribution = -28.35262614 Ry 2637 2638 convergence has been achieved in 5 iterations 2639 2640 Forces acting on atoms (cartesian axes, Ry/au): 2641 2642 atom 1 type 1 force = 0.01963070 -0.04239805 -0.02810141 2643 atom 2 type 1 force = -0.01963070 0.04239805 0.02810141 2644 2645 Total force = 0.077106 Total SCF correction = 0.000114 2646 2647 number of scf cycles = 10 2648 number of bfgs steps = 9 2649 2650 energy old = -25.3979949609 Ry 2651 energy new = -25.4822487527 Ry 2652 2653 CASE: energy _new < energy _old 2654 2655 new trust radius = 0.0681105811 bohr 2656 new conv_thr = 0.0000000424 Ry 2657 2658 2659ATOMIC_POSITIONS (alat) 2660As 0.4804182683 0.3200218225 0.2201451177 2661As -0.4804182683 -0.3200218225 -0.2201451177 2662 2663 2664 2665 Writing output data file ./pwscf.save/ 2666 NEW-OLD atomic charge density approx. for the potential 2667 2668 total cpu time spent up to now is 35.0 secs 2669 2670 Self-consistent Calculation 2671 2672 iteration # 1 ecut= 25.00 Ry beta= 0.70 2673 Davidson diagonalization with overlap 2674 ethr = 1.00E-06, avg # of iterations = 7.8 2675 2676 total cpu time spent up to now is 36.3 secs 2677 2678 total energy = -25.48754917 Ry 2679 estimated scf accuracy < 0.00017142 Ry 2680 2681 iteration # 2 ecut= 25.00 Ry beta= 0.70 2682 Davidson diagonalization with overlap 2683 ethr = 1.71E-06, avg # of iterations = 1.1 2684 2685 total cpu time spent up to now is 36.8 secs 2686 2687 total energy = -25.48756304 Ry 2688 estimated scf accuracy < 0.00000782 Ry 2689 2690 iteration # 3 ecut= 25.00 Ry beta= 0.70 2691 Davidson diagonalization with overlap 2692 ethr = 7.82E-08, avg # of iterations = 1.9 2693 2694 total cpu time spent up to now is 37.3 secs 2695 2696 total energy = -25.48756421 Ry 2697 estimated scf accuracy < 0.00000037 Ry 2698 2699 iteration # 4 ecut= 25.00 Ry beta= 0.70 2700 Davidson diagonalization with overlap 2701 ethr = 3.69E-09, avg # of iterations = 2.8 2702 2703 total cpu time spent up to now is 37.9 secs 2704 2705 End of self-consistent calculation 2706 2707 k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev): 2708 2709 -6.3985 3.5356 7.0893 7.2262 8.0701 12.1603 12.2801 13.1214 2710 14.9766 2711 2712 k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev): 2713 2714 -5.2094 0.2824 5.3885 8.0049 8.5918 10.3266 10.7740 13.3579 2715 15.7772 2716 2717 k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev): 2718 2719 -3.6458 -2.0687 5.4928 7.1156 7.2616 10.8372 11.5071 12.3253 2720 17.2436 2721 2722 k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev): 2723 2724 -5.8306 1.9704 5.9566 6.5006 8.8529 10.7326 12.3884 13.5550 2725 14.5166 2726 2727 k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev): 2728 2729 -5.2361 0.4016 5.2844 7.9907 8.7241 10.2349 10.6125 13.4291 2730 15.7930 2731 2732 k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev): 2733 2734 -4.6353 0.3096 5.0060 5.2368 5.7728 12.3619 14.0690 14.2316 2735 14.8108 2736 2737 k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev): 2738 2739 -2.5826 -1.8393 2.6876 3.9980 7.6924 11.6482 14.1899 15.8811 2740 16.8138 2741 2742 k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev): 2743 2744 -4.1861 -0.6891 3.9758 5.6163 8.2828 10.4292 13.2912 14.1582 2745 15.8792 2746 2747 k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev): 2748 2749 -3.7855 -1.8518 5.4211 6.9904 7.4385 10.7175 11.3267 12.4509 2750 17.2834 2751 2752 k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev): 2753 2754 -2.7065 -1.6627 2.5902 4.0140 7.7692 11.5298 14.3459 15.7364 2755 16.7626 2756 2757 k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev): 2758 2759 -3.2919 -0.5222 2.4966 4.6673 5.2705 11.9144 14.9221 15.5557 2760 17.5229 2761 2762 k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev): 2763 2764 -4.1906 -0.7044 4.3757 5.1108 8.5274 10.2621 13.2457 14.6363 2765 15.1934 2766 2767 k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev): 2768 2769 -5.8343 2.0007 5.8796 6.5787 8.8328 10.7077 12.4220 13.4204 2770 14.5573 2771 2772 k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev): 2773 2774 -4.1414 -0.8022 4.0334 5.5889 8.3653 10.3882 13.3286 14.3654 2775 15.6781 2776 2777 k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev): 2778 2779 -4.1341 -0.8413 4.3508 5.2130 8.5280 10.2933 13.3264 14.8402 2780 15.0249 2781 2782 k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev): 2783 2784 -5.8332 1.9654 6.1844 6.3558 8.7040 10.8663 12.7614 13.0251 2785 14.2770 2786 2787 k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev): 2788 2789 -5.2821 0.6363 4.9789 8.2671 9.0978 9.6501 10.3652 13.6842 2790 15.8701 2791 2792 k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev): 2793 2794 -4.7013 0.6109 4.5030 5.5023 5.7931 11.8890 14.1211 14.5581 2795 14.8490 2796 2797 k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev): 2798 2799 -2.9870 -1.2968 2.8356 3.8243 7.4490 11.8014 13.6601 16.2616 2800 16.5544 2801 2802 k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev): 2803 2804 -4.2716 -0.4954 4.2301 5.2947 8.0532 10.6753 13.1395 13.7835 2805 16.0989 2806 2807 k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev): 2808 2809 -4.7211 0.7175 4.3681 5.4238 5.9280 11.8438 14.0722 14.5769 2810 14.8398 2811 2812 k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev): 2813 2814 -4.5992 -1.0578 7.1195 7.2251 9.0486 9.8790 10.3883 10.7193 2815 17.7733 2816 2817 k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev): 2818 2819 -2.9444 -2.0826 3.2655 6.2870 6.6852 11.7384 12.7773 15.2746 2820 16.7098 2821 2822 k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev): 2823 2824 -3.4944 0.1063 2.1042 4.8966 5.0399 11.4357 15.4313 15.6212 2825 17.2622 2826 2827 k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev): 2828 2829 -3.1154 -1.0676 2.7988 3.7512 7.4770 11.6735 13.6588 16.1730 2830 16.6704 2831 2832 k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev): 2833 2834 -3.0172 -1.9868 3.2589 6.1591 6.8028 11.6852 12.7143 15.4299 2835 16.8663 2836 2837 k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev): 2838 2839 -3.0552 -1.9190 3.1727 5.9716 7.1297 11.5217 12.6484 15.9114 2840 17.0218 2841 2842 k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev): 2843 2844 -3.1450 -0.9604 2.5662 3.7959 7.7745 11.2275 14.0652 16.2702 2845 16.5193 2846 2847 k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev): 2848 2849 -4.2820 -0.4704 4.3220 5.1522 8.1212 10.6174 13.1026 13.8729 2850 15.9730 2851 2852 k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev): 2853 2854 -3.4676 0.0108 2.1581 4.8947 5.0495 11.5022 15.2969 15.6843 2855 17.2967 2856 2857 k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev): 2858 2859 -3.0760 -1.0749 2.5045 3.8824 7.8213 11.2348 14.2035 16.1478 2860 16.4944 2861 2862 k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev): 2863 2864 -3.9417 -1.5848 5.3536 6.6366 7.9817 10.3661 11.0503 12.6788 2865 17.3656 2866 2867 the Fermi energy is 9.5928 ev 2868 2869! total energy = -25.48756433 Ry 2870 estimated scf accuracy < 0.00000001 Ry 2871 smearing contrib. (-TS) = 0.00000906 Ry 2872 internal energy E=F+TS = -25.48757339 Ry 2873 2874 The total energy is F=E-TS. E is the sum of the following terms: 2875 one-electron contribution = 8.43893041 Ry 2876 hartree contribution = 0.93812388 Ry 2877 xc contribution = -6.44000071 Ry 2878 ewald contribution = -28.42462698 Ry 2879 2880 convergence has been achieved in 4 iterations 2881 2882 Forces acting on atoms (cartesian axes, Ry/au): 2883 2884 atom 1 type 1 force = 0.01044428 -0.01855180 -0.01301676 2885 atom 2 type 1 force = -0.01044428 0.01855180 0.01301676 2886 2887 Total force = 0.035290 Total SCF correction = 0.000035 2888 2889 number of scf cycles = 11 2890 number of bfgs steps = 10 2891 2892 energy old = -25.4822487527 Ry 2893 energy new = -25.4875643338 Ry 2894 2895 CASE: energy _new < energy _old 2896 2897 new trust radius = 0.0574623484 bohr 2898 new conv_thr = 0.0000000186 Ry 2899 2900 2901ATOMIC_POSITIONS (alat) 2902As 0.4837220862 0.3138583791 0.2158690985 2903As -0.4837220862 -0.3138583791 -0.2158690985 2904 2905 2906 2907 Writing output data file ./pwscf.save/ 2908 NEW-OLD atomic charge density approx. for the potential 2909 2910 total cpu time spent up to now is 38.0 secs 2911 2912 Self-consistent Calculation 2913 2914 iteration # 1 ecut= 25.00 Ry beta= 0.70 2915 Davidson diagonalization with overlap 2916 ethr = 1.00E-06, avg # of iterations = 7.2 2917 2918 total cpu time spent up to now is 39.2 secs 2919 2920 total energy = -25.48930482 Ry 2921 estimated scf accuracy < 0.00014103 Ry 2922 2923 iteration # 2 ecut= 25.00 Ry beta= 0.70 2924 Davidson diagonalization with overlap 2925 ethr = 1.41E-06, avg # of iterations = 1.0 2926 2927 total cpu time spent up to now is 39.6 secs 2928 2929 total energy = -25.48931417 Ry 2930 estimated scf accuracy < 0.00000709 Ry 2931 2932 iteration # 3 ecut= 25.00 Ry beta= 0.70 2933 Davidson diagonalization with overlap 2934 ethr = 7.09E-08, avg # of iterations = 1.5 2935 2936 total cpu time spent up to now is 40.1 secs 2937 2938 total energy = -25.48931492 Ry 2939 estimated scf accuracy < 0.00000030 Ry 2940 2941 iteration # 4 ecut= 25.00 Ry beta= 0.70 2942 Davidson diagonalization with overlap 2943 ethr = 2.99E-09, avg # of iterations = 3.1 2944 2945 total cpu time spent up to now is 40.7 secs 2946 2947 End of self-consistent calculation 2948 2949 k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev): 2950 2951 -6.3487 3.5414 7.1449 7.2199 8.0678 12.3037 12.4199 13.0107 2952 15.0015 2953 2954 k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev): 2955 2956 -5.1565 0.3196 5.4067 8.1543 8.6713 10.1073 10.5853 13.5198 2957 15.7624 2958 2959 k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev): 2960 2961 -3.5223 -2.1237 5.6543 7.0566 7.2656 10.6925 11.5236 12.2398 2962 17.3578 2963 2964 k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev): 2965 2966 -5.7727 1.9382 6.1007 6.5030 8.7885 10.7046 12.6070 13.5006 2967 14.3406 2968 2969 k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev): 2970 2971 -5.1774 0.4117 5.3267 8.1319 8.8167 10.0125 10.4557 13.5729 2972 15.7880 2973 2974 k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev): 2975 2976 -4.5951 0.4481 4.9440 5.2571 5.7017 12.4579 14.0276 14.1734 2977 14.6785 2978 2979 k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev): 2980 2981 -2.5748 -1.6932 2.7024 3.9262 7.6812 11.5496 14.2503 15.8404 2982 16.6919 2983 2984 k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev): 2985 2986 -4.0984 -0.7228 4.1029 5.5608 8.2581 10.4188 13.2390 14.2476 2987 15.6879 2988 2989 k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev): 2990 2991 -3.6463 -1.9413 5.6100 6.8990 7.4619 10.5945 11.3597 12.3584 2992 17.3880 2993 2994 k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev): 2995 2996 -2.6620 -1.5628 2.6209 3.9397 7.7466 11.4551 14.3787 15.7231 2997 16.6600 2998 2999 k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev): 3000 3001 -3.2561 -0.3241 2.3729 4.6902 5.1855 11.9692 14.9015 15.4884 3002 17.4496 3003 3004 k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev): 3005 3006 -4.1028 -0.7283 4.3687 5.2179 8.4243 10.3041 13.1982 14.6357 3007 15.1828 3008 3009 k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev): 3010 3011 -5.7755 1.9594 6.0499 6.5540 8.7746 10.6913 12.6438 13.3674 3012 14.3842 3013 3014 k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev): 3015 3016 -4.0623 -0.8105 4.1477 5.5338 8.3299 10.3811 13.2693 14.4541 3017 15.4862 3018 3019 k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev): 3020 3021 -4.0576 -0.8341 4.3439 5.2998 8.4300 10.3222 13.2635 14.7984 3022 15.0483 3023 3024 k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev): 3025 3026 -5.7747 1.9396 6.2264 6.4321 8.6898 10.7860 12.8698 13.1267 3027 14.2009 3028 3029 k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev): 3030 3031 -5.2052 0.5491 5.1387 8.3416 9.0466 9.6480 10.2856 13.7400 3032 15.8158 3033 3034 k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev): 3035 3036 -4.6346 0.6312 4.6000 5.5213 5.6478 12.1472 14.0806 14.3859 3037 14.6863 3038 3039 k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev): 3040 3041 -2.8262 -1.3599 2.7920 3.8243 7.5314 11.6463 13.8802 16.2820 3042 16.3714 3043 3044 k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev): 3045 3046 -4.1518 -0.6072 4.2619 5.3686 8.1130 10.5676 13.1468 13.9915 3047 15.8576 3048 3049 k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev): 3050 3051 -4.6505 0.7142 4.4744 5.4768 5.7575 12.0987 14.0470 14.4596 3052 14.6306 3053 3054 k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev): 3055 3056 -4.5458 -1.0220 7.2701 7.3516 9.0740 9.7193 10.1226 10.6812 3057 17.8369 3058 3059 k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev): 3060 3061 -2.8572 -2.0560 3.2734 6.2402 6.7407 11.5736 12.7464 15.3636 3062 16.7787 3063 3064 k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev): 3065 3066 -3.3846 0.0828 2.1201 4.9058 4.9646 11.6538 15.2589 15.4969 3067 17.2871 3068 3069 k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev): 3070 3071 -2.9456 -1.1627 2.7644 3.7679 7.5552 11.5497 13.8606 16.2732 3072 16.4017 3073 3074 k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev): 3075 3076 -2.9194 -1.9754 3.2673 6.1375 6.8383 11.5337 12.6944 15.4910 3077 16.8999 3078 3079 k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev): 3080 3081 -2.9474 -1.9277 3.2088 6.0251 7.0405 11.4315 12.6610 15.7711 3082 17.0010 3083 3084 k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev): 3085 3086 -2.9686 -1.0925 2.6248 3.7917 7.7381 11.2834 14.1324 16.1815 3087 16.4325 3088 3089 k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev): 3090 3091 -4.1602 -0.5888 4.3364 5.2530 8.1727 10.5188 13.1144 14.0878 3092 15.7352 3093 3094 k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev): 3095 3096 -3.3618 0.0060 2.1642 4.8250 5.0499 11.7144 15.1364 15.5558 3097 17.3150 3098 3099 k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev): 3100 3101 -2.9043 -1.1902 2.5702 3.8605 7.7786 11.2853 14.2704 15.9952 3102 16.4841 3103 3104 k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev): 3105 3106 -3.7562 -1.7668 5.5700 6.6581 7.8224 10.3746 11.1776 12.5194 3107 17.4372 3108 3109 the Fermi energy is 9.5944 ev 3110 3111! total energy = -25.48931505 Ry 3112 estimated scf accuracy < 0.00000001 Ry 3113 smearing contrib. (-TS) = 0.00001444 Ry 3114 internal energy E=F+TS = -25.48932948 Ry 3115 3116 The total energy is F=E-TS. E is the sum of the following terms: 3117 one-electron contribution = 8.50648279 Ry 3118 hartree contribution = 0.90814689 Ry 3119 xc contribution = -6.43177287 Ry 3120 ewald contribution = -28.47218629 Ry 3121 3122 convergence has been achieved in 4 iterations 3123 3124 Forces acting on atoms (cartesian axes, Ry/au): 3125 3126 atom 1 type 1 force = 0.00314974 -0.00408292 -0.00417679 3127 atom 2 type 1 force = -0.00314974 0.00408292 0.00417679 3128 3129 Total force = 0.009385 Total SCF correction = 0.000026 3130 3131 number of scf cycles = 12 3132 number of bfgs steps = 11 3133 3134 energy old = -25.4875643338 Ry 3135 energy new = -25.4893150465 Ry 3136 3137 CASE: energy _new < energy _old 3138 3139 new trust radius = 0.0204656659 bohr 3140 new conv_thr = 0.0000000042 Ry 3141 3142 3143ATOMIC_POSITIONS (alat) 3144As 0.4849752604 0.3118167418 0.2142005932 3145As -0.4849752604 -0.3118167418 -0.2142005932 3146 3147 3148 3149 Writing output data file ./pwscf.save/ 3150 NEW-OLD atomic charge density approx. for the potential 3151 3152 total cpu time spent up to now is 40.8 secs 3153 3154 Self-consistent Calculation 3155 3156 iteration # 1 ecut= 25.00 Ry beta= 0.70 3157 Davidson diagonalization with overlap 3158 ethr = 1.00E-06, avg # of iterations = 5.3 3159 3160 total cpu time spent up to now is 41.6 secs 3161 3162 total energy = -25.48947658 Ry 3163 estimated scf accuracy < 0.00002068 Ry 3164 3165 iteration # 2 ecut= 25.00 Ry beta= 0.70 3166 Davidson diagonalization with overlap 3167 ethr = 2.07E-07, avg # of iterations = 1.4 3168 3169 total cpu time spent up to now is 42.0 secs 3170 3171 total energy = -25.48947830 Ry 3172 estimated scf accuracy < 0.00000126 Ry 3173 3174 iteration # 3 ecut= 25.00 Ry beta= 0.70 3175 Davidson diagonalization with overlap 3176 ethr = 1.26E-08, avg # of iterations = 1.9 3177 3178 total cpu time spent up to now is 42.5 secs 3179 3180 total energy = -25.48947848 Ry 3181 estimated scf accuracy < 0.00000006 Ry 3182 3183 iteration # 4 ecut= 25.00 Ry beta= 0.70 3184 Davidson diagonalization with overlap 3185 ethr = 6.16E-10, avg # of iterations = 3.3 3186 3187 total cpu time spent up to now is 43.0 secs 3188 3189 End of self-consistent calculation 3190 3191 k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev): 3192 3193 -6.3345 3.5421 7.1576 7.2190 8.0714 12.3439 12.4567 12.9848 3194 15.0110 3195 3196 k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev): 3197 3198 -5.1415 0.3299 5.4118 8.2093 8.6948 10.0350 10.5249 13.5721 3199 15.7562 3200 3201 k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev): 3202 3203 -3.4846 -2.1422 5.7083 7.0175 7.2837 10.6448 11.5311 12.2143 3204 17.3926 3205 3206 k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev): 3207 3208 -5.7561 1.9281 6.1397 6.5092 8.7672 10.6952 12.6764 13.4892 3209 14.2797 3210 3211 k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev): 3212 3213 -5.1610 0.4158 5.3376 8.1825 8.8495 9.9360 10.4020 13.6210 3214 15.7850 3215 3216 k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev): 3217 3218 -4.5842 0.4907 4.9203 5.2663 5.6809 12.4884 14.0149 14.1576 3219 14.6331 3220 3221 k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev): 3222 3223 -2.5750 -1.6478 2.7082 3.9027 7.6779 11.5196 14.2671 15.8292 3224 16.6557 3225 3226 k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev): 3227 3228 -4.0737 -0.7313 4.1418 5.5419 8.2513 10.4128 13.2220 14.2818 3229 15.6244 3230 3231 k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev): 3232 3233 -3.6055 -1.9671 5.6721 6.8616 7.4738 10.5510 11.3710 12.3318 3234 17.4206 3235 3236 k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev): 3237 3238 -2.6536 -1.5281 2.6303 3.9158 7.7406 11.4306 14.3889 15.7183 3239 16.6277 3240 3241 k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev): 3242 3243 -3.2466 -0.2622 2.3334 4.6976 5.1589 11.9862 14.8958 15.4656 3244 17.4271 3245 3246 k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev): 3247 3248 -4.0778 -0.7347 4.3653 5.2519 8.3918 10.3156 13.1843 14.6309 3249 15.1831 3250 3251 k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev): 3252 3253 -5.7587 1.9474 6.0980 6.5506 8.7549 10.6845 12.7167 13.3516 3254 14.3262 3255 3256 k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev): 3257 3258 -4.0397 -0.8131 4.1838 5.5148 8.3206 10.3759 13.2506 14.4950 3259 15.4158 3260 3261 k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev): 3262 3263 -4.0352 -0.8333 4.3409 5.3288 8.3983 10.3308 13.2462 14.7804 3264 15.0600 3265 3266 k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev): 3267 3268 -5.7579 1.9305 6.2326 6.4627 8.6844 10.7606 12.9010 13.1678 3269 14.1703 3270 3271 k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev): 3272 3273 -5.1826 0.5217 5.1873 8.3701 9.0220 9.6469 10.2640 13.7578 3274 15.7983 3275 3276 k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev): 3277 3278 -4.6153 0.6357 4.6382 5.5128 5.6102 12.2317 14.0667 14.3297 3279 14.6372 3280 3281 k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev): 3282 3283 -2.7759 -1.3824 2.7780 3.8247 7.5578 11.5981 13.9584 16.1909 3284 16.4018 3285 3286 k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev): 3287 3288 -4.1153 -0.6432 4.2713 5.3907 8.1320 10.5334 13.1507 14.0657 3289 15.7742 3290 3291 k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev): 3292 3293 -4.6303 0.7131 4.5113 5.4932 5.7006 12.1812 14.0379 14.4228 3294 14.5641 3295 3296 k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev): 3297 3298 -4.5309 -1.0115 7.3204 7.3941 9.0834 9.6667 10.0275 10.6773 3299 17.8548 3300 3301 k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev): 3302 3303 -2.8345 -2.0457 3.2756 6.2241 6.7600 11.5224 12.7373 15.3901 3304 16.7993 3305 3306 k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev): 3307 3308 -3.3528 0.0765 2.1239 4.8847 4.9659 11.7217 15.2007 15.4632 3309 17.2942 3310 3311 k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev): 3312 3313 -2.8942 -1.1915 2.7525 3.7721 7.5806 11.5084 13.9335 16.2618 3314 16.3522 3315 3316 k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev): 3317 3318 -2.8939 -1.9690 3.2698 6.1280 6.8522 11.4852 12.6882 15.5109 3319 16.9123 3320 3321 k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev): 3322 3323 -2.9152 -1.9321 3.2204 6.0421 7.0128 11.4038 12.6655 15.7279 3324 16.9898 3325 3326 k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev): 3327 3328 -2.9123 -1.1375 2.6441 3.7892 7.7265 11.2988 14.1579 16.1269 3329 16.4326 3330 3331 k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev): 3332 3333 -4.1232 -0.6262 4.3417 5.2813 8.1898 10.4867 13.1194 14.1675 3334 15.6487 3335 3336 k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev): 3337 3338 -3.3310 0.0042 2.1657 4.8009 5.0533 11.7812 15.0821 15.5196 3339 17.3207 3340 3341 k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev): 3342 3343 -2.8482 -1.2321 2.5911 3.8541 7.7655 11.2995 14.2977 15.9364 3344 16.4894 3345 3346 k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev): 3347 3348 -3.6942 -1.8296 5.6404 6.6661 7.7665 10.3769 11.2244 12.4652 3349 17.4591 3350 3351 the Fermi energy is 9.5968 ev 3352 3353! total energy = -25.48947850 Ry 3354 estimated scf accuracy < 1.3E-09 Ry 3355 smearing contrib. (-TS) = 0.00001929 Ry 3356 internal energy E=F+TS = -25.48949779 Ry 3357 3358 The total energy is F=E-TS. E is the sum of the following terms: 3359 one-electron contribution = 8.52682857 Ry 3360 hartree contribution = 0.89897199 Ry 3361 xc contribution = -6.42919823 Ry 3362 ewald contribution = -28.48610013 Ry 3363 3364 convergence has been achieved in 4 iterations 3365 3366 Forces acting on atoms (cartesian axes, Ry/au): 3367 3368 atom 1 type 1 force = 0.00082197 -0.00021962 -0.00196307 3369 atom 2 type 1 force = -0.00082197 0.00021962 0.00196307 3370 3371 Total force = 0.003026 Total SCF correction = 0.000015 3372 3373 number of scf cycles = 13 3374 number of bfgs steps = 12 3375 3376 energy old = -25.4893150465 Ry 3377 energy new = -25.4894785036 Ry 3378 3379 CASE: energy _new < energy _old 3380 3381 new trust radius = 0.0071347171 bohr 3382 new conv_thr = 0.0000000016 Ry 3383 3384 3385ATOMIC_POSITIONS (alat) 3386As 0.4854092164 0.3112736187 0.2134572902 3387As -0.4854092164 -0.3112736187 -0.2134572902 3388 3389 3390 3391 Writing output data file ./pwscf.save/ 3392 NEW-OLD atomic charge density approx. for the potential 3393 3394 total cpu time spent up to now is 43.0 secs 3395 3396 Self-consistent Calculation 3397 3398 iteration # 1 ecut= 25.00 Ry beta= 0.70 3399 Davidson diagonalization with overlap 3400 ethr = 1.00E-06, avg # of iterations = 3.3 3401 3402 Threshold (ethr) on eigenvalues was too large: 3403 Diagonalizing with lowered threshold 3404 3405 Davidson diagonalization with overlap 3406 ethr = 2.71E-08, avg # of iterations = 2.9 3407 3408 total cpu time spent up to now is 44.2 secs 3409 3410 total energy = -25.48949699 Ry 3411 estimated scf accuracy < 0.00000252 Ry 3412 3413 iteration # 2 ecut= 25.00 Ry beta= 0.70 3414 Davidson diagonalization with overlap 3415 ethr = 2.52E-08, avg # of iterations = 1.1 3416 3417 total cpu time spent up to now is 44.6 secs 3418 3419 total energy = -25.48949707 Ry 3420 estimated scf accuracy < 0.00000016 Ry 3421 3422 iteration # 3 ecut= 25.00 Ry beta= 0.70 3423 Davidson diagonalization with overlap 3424 ethr = 1.59E-09, avg # of iterations = 1.6 3425 3426 total cpu time spent up to now is 45.0 secs 3427 3428 total energy = -25.48949708 Ry 3429 estimated scf accuracy < 3.9E-09 Ry 3430 3431 iteration # 4 ecut= 25.00 Ry beta= 0.70 3432 Davidson diagonalization with overlap 3433 ethr = 3.92E-11, avg # of iterations = 3.9 3434 3435 total cpu time spent up to now is 45.6 secs 3436 3437 End of self-consistent calculation 3438 3439 k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev): 3440 3441 -6.3303 3.5422 7.1605 7.2195 8.0727 12.3553 12.4676 12.9777 3442 15.0139 3443 3444 k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev): 3445 3446 -5.1368 0.3318 5.4143 8.2277 8.6996 10.0138 10.5080 13.5875 3447 15.7539 3448 3449 k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev): 3450 3451 -3.4715 -2.1504 5.7255 7.0070 7.2872 10.6313 11.5360 12.2051 3452 17.4025 3453 3454 k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev): 3455 3456 -5.7512 1.9249 6.1517 6.5106 8.7610 10.6928 12.6971 13.4882 3457 14.2596 3458 3459 k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev): 3460 3461 -5.1566 0.4189 5.3390 8.1981 8.8639 9.9094 10.3828 13.6369 3462 15.7849 3463 3464 k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev): 3465 3466 -4.5812 0.5041 4.9100 5.2722 5.6743 12.4963 14.0124 14.1537 3467 14.6182 3468 3469 k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev): 3470 3471 -2.5752 -1.6344 2.7115 3.8950 7.6757 11.5119 14.2687 15.8300 3472 16.6442 3473 3474 k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev): 3475 3476 -4.0673 -0.7318 4.1533 5.5356 8.2483 10.4114 13.2162 14.2895 3477 15.6076 3478 3479 k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev): 3480 3481 -3.5958 -1.9712 5.6905 6.8462 7.4818 10.5354 11.3714 12.3264 3482 17.4310 3483 3484 k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev): 3485 3486 -2.6539 -1.5138 2.6318 3.9083 7.7399 11.4214 14.3926 15.7171 3487 16.6163 3488 3489 k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev): 3490 3491 -3.2442 -0.2425 2.3206 4.7010 5.1501 11.9904 14.8958 15.4583 3492 17.4198 3493 3494 k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev): 3495 3496 -4.0714 -0.7345 4.3642 5.2613 8.3811 10.3192 13.1791 14.6234 3497 15.1891 3498 3499 k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev): 3500 3501 -5.7538 1.9442 6.1117 6.5502 8.7488 10.6823 12.7405 13.3435 3502 14.3089 3503 3504 k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev): 3505 3506 -4.0327 -0.8149 4.1960 5.5075 8.3194 10.3736 13.2453 14.5136 3507 15.3882 3508 3509 k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev): 3510 3511 -4.0281 -0.8345 4.3388 5.3396 8.3883 10.3342 13.2421 14.7712 3512 15.0680 3513 3514 k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev): 3515 3516 -5.7529 1.9277 6.2329 6.4734 8.6829 10.7525 12.9090 13.1829 3517 14.1606 3518 3519 k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev): 3520 3521 -5.1757 0.5128 5.2023 8.3794 9.0114 9.6487 10.2589 13.7625 3522 15.7922 3523 3524 k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev): 3525 3526 -4.6093 0.6351 4.6539 5.5034 5.6031 12.2592 14.0625 14.3101 3527 14.6245 3528 3529 k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev): 3530 3531 -2.7581 -1.3934 2.7736 3.8262 7.5659 11.5844 13.9849 16.1592 3532 16.4131 3533 3534 k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev): 3535 3536 -4.1040 -0.6550 4.2727 5.3996 8.1374 10.5233 13.1531 14.0888 3537 15.7490 3538 3539 k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev): 3540 3541 -4.6246 0.7137 4.5215 5.4972 5.6847 12.2059 14.0346 14.4125 3542 14.5432 3543 3544 k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev): 3545 3546 -4.5265 -1.0085 7.3355 7.4078 9.0864 9.6517 9.9974 10.6764 3547 17.8597 3548 3549 k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev): 3550 3551 -2.8270 -2.0439 3.2765 6.2206 6.7648 11.5073 12.7352 15.3965 3552 16.8038 3553 3554 k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev): 3555 3556 -3.3437 0.0754 2.1248 4.8780 4.9667 11.7415 15.1843 15.4524 3557 17.2962 3558 3559 k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev): 3560 3561 -2.8806 -1.1973 2.7480 3.7728 7.5893 11.4935 13.9571 16.2421 3562 16.3523 3563 3564 k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev): 3565 3566 -2.8877 -1.9655 3.2704 6.1230 6.8586 11.4699 12.6852 15.5197 3567 16.9185 3568 3569 k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev): 3570 3571 -2.9053 -1.9340 3.2239 6.0482 7.0034 11.3963 12.6672 15.7135 3572 16.9855 3573 3574 k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev): 3575 3576 -2.8957 -1.1508 2.6516 3.7873 7.7220 11.3042 14.1632 16.1120 3577 16.4333 3578 3579 k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev): 3580 3581 -4.1121 -0.6378 4.3446 5.2880 8.1967 10.4755 13.1209 14.1967 3582 15.6174 3583 3584 k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev): 3585 3586 -3.3214 0.0017 2.1674 4.7918 5.0565 11.8029 15.0628 15.5100 3587 17.3230 3588 3589 k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev): 3590 3591 -2.8292 -1.2481 2.5969 3.8534 7.7619 11.3047 14.3089 15.9140 3592 16.4928 3593 3594 k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev): 3595 3596 -3.6745 -1.8501 5.6615 6.6703 7.7473 10.3789 11.2401 12.4477 3597 17.4654 3598 3599 the Fermi energy is 9.5929 ev 3600 3601! total energy = -25.48949708 Ry 3602 estimated scf accuracy < 2.4E-10 Ry 3603 smearing contrib. (-TS) = 0.00001815 Ry 3604 internal energy E=F+TS = -25.48951523 Ry 3605 3606 The total energy is F=E-TS. E is the sum of the following terms: 3607 one-electron contribution = 8.53287567 Ry 3608 hartree contribution = 0.89626268 Ry 3609 xc contribution = -6.42844500 Ry 3610 ewald contribution = -28.49020858 Ry 3611 3612 convergence has been achieved in 4 iterations 3613 3614 Forces acting on atoms (cartesian axes, Ry/au): 3615 3616 atom 1 type 1 force = 0.00032725 0.00088976 -0.00145472 3617 atom 2 type 1 force = -0.00032725 -0.00088976 0.00145472 3618 3619 Total force = 0.002456 Total SCF correction = 0.000006 3620 3621 number of scf cycles = 14 3622 number of bfgs steps = 13 3623 3624 energy old = -25.4894785036 Ry 3625 energy new = -25.4894970834 Ry 3626 3627 CASE: energy _new < energy _old 3628 3629 new trust radius = 0.0059104874 bohr 3630 new conv_thr = 0.0000000010 Ry 3631 3632 3633ATOMIC_POSITIONS (alat) 3634As 0.4857481079 0.3111026154 0.2127044651 3635As -0.4857481079 -0.3111026154 -0.2127044651 3636 3637 3638 3639 Writing output data file ./pwscf.save/ 3640 NEW-OLD atomic charge density approx. for the potential 3641 3642 total cpu time spent up to now is 45.7 secs 3643 3644 Self-consistent Calculation 3645 3646 iteration # 1 ecut= 25.00 Ry beta= 0.70 3647 Davidson diagonalization with overlap 3648 ethr = 1.00E-06, avg # of iterations = 2.9 3649 3650 Threshold (ethr) on eigenvalues was too large: 3651 Diagonalizing with lowered threshold 3652 3653 Davidson diagonalization with overlap 3654 ethr = 2.30E-08, avg # of iterations = 2.9 3655 3656 total cpu time spent up to now is 46.8 secs 3657 3658 total energy = -25.48950902 Ry 3659 estimated scf accuracy < 0.00000213 Ry 3660 3661 iteration # 2 ecut= 25.00 Ry beta= 0.70 3662 Davidson diagonalization with overlap 3663 ethr = 2.13E-08, avg # of iterations = 1.0 3664 3665 total cpu time spent up to now is 47.2 secs 3666 3667 total energy = -25.48950908 Ry 3668 estimated scf accuracy < 0.00000014 Ry 3669 3670 iteration # 3 ecut= 25.00 Ry beta= 0.70 3671 Davidson diagonalization with overlap 3672 ethr = 1.41E-09, avg # of iterations = 1.5 3673 3674 total cpu time spent up to now is 47.6 secs 3675 3676 total energy = -25.48950909 Ry 3677 estimated scf accuracy < 2.6E-09 Ry 3678 3679 iteration # 4 ecut= 25.00 Ry beta= 0.70 3680 Davidson diagonalization with overlap 3681 ethr = 2.57E-11, avg # of iterations = 3.8 3682 3683 total cpu time spent up to now is 48.2 secs 3684 3685 End of self-consistent calculation 3686 3687 k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev): 3688 3689 -6.3279 3.5423 7.1609 7.2211 8.0736 12.3608 12.4755 12.9729 3690 15.0158 3691 3692 k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev): 3693 3694 -5.1338 0.3313 5.4171 8.2391 8.6997 10.0028 10.5003 13.5958 3695 15.7521 3696 3697 k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev): 3698 3699 -3.4613 -2.1589 5.7365 7.0037 7.2856 10.6250 11.5424 12.1971 3700 17.4079 3701 3702 k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev): 3703 3704 -5.7483 1.9226 6.1601 6.5100 8.7576 10.6918 12.7087 13.4903 3705 14.2464 3706 3707 k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev): 3708 3709 -5.1548 0.4238 5.3375 8.2054 8.8795 9.8891 10.3672 13.6476 3710 15.7865 3711 3712 k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev): 3713 3714 -4.5797 0.5130 4.8991 5.2801 5.6702 12.4994 14.0123 14.1521 3715 14.6082 3716 3717 k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev): 3718 3719 -2.5755 -1.6269 2.7159 3.8891 7.6727 11.5090 14.2648 15.8361 3720 16.6366 3721 3722 k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev): 3723 3724 -4.0649 -0.7291 4.1595 5.5312 8.2454 10.4110 13.2112 14.2898 3725 15.6013 3726 3727 k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev): 3728 3729 -3.5941 -1.9679 5.7011 6.8314 7.4925 10.5230 11.3665 12.3267 3730 17.4380 3731 3732 k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev): 3733 3734 -2.6581 -1.4997 2.6309 3.9033 7.7411 11.4132 14.3956 15.7170 3735 16.6071 3736 3737 k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev): 3738 3739 -3.2431 -0.2301 2.3124 4.7045 5.1435 11.9916 14.8981 15.4533 3740 17.4150 3741 3742 k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev): 3743 3744 -4.0689 -0.7313 4.3630 5.2662 8.3736 10.3217 13.1743 14.6105 3745 15.2008 3746 3747 k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev): 3748 3749 -5.7511 1.9431 6.1194 6.5499 8.7450 10.6807 12.7565 13.3332 3750 14.3007 3751 3752 k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev): 3753 3754 -4.0282 -0.8171 4.2050 5.5009 8.3210 10.3708 13.2421 14.5333 3755 15.3627 3756 3757 k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev): 3758 3759 -4.0229 -0.8375 4.3361 5.3491 8.3812 10.3377 13.2414 14.7591 3760 15.0803 3761 3762 k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev): 3763 3764 -5.7500 1.9257 6.2313 6.4818 8.6819 10.7477 12.9115 13.1960 3765 14.1542 3766 3767 k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev): 3768 3769 -5.1715 0.5062 5.2119 8.3864 8.9993 9.6541 10.2577 13.7648 3770 15.7867 3771 3772 k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev): 3773 3774 -4.6054 0.6323 4.6685 5.4923 5.6010 12.2773 14.0607 14.2948 3775 14.6203 3776 3777 k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev): 3778 3779 -2.7439 -1.4055 2.7705 3.8294 7.5708 11.5779 14.0032 16.1356 3780 16.4223 3781 3782 k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev): 3783 3784 -4.0966 -0.6639 4.2720 5.4080 8.1396 10.5184 13.1563 14.1016 3785 15.7358 3786 3787 k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev): 3788 3789 -4.6216 0.7155 4.5254 5.4986 5.6775 12.2197 14.0320 14.4084 3790 14.5293 3791 3792 k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev): 3793 3794 -4.5241 -1.0067 7.3430 7.4172 9.0880 9.6433 9.9791 10.6760 3795 17.8624 3796 3797 k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev): 3798 3799 -2.8215 -2.0442 3.2771 6.2203 6.7660 11.4992 12.7348 15.3983 3800 16.8043 3801 3802 k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev): 3803 3804 -3.3388 0.0758 2.1249 4.8754 4.9657 11.7520 15.1769 15.4449 3805 17.2970 3806 3807 k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev): 3808 3809 -2.8754 -1.1959 2.7434 3.7726 7.5959 11.4817 13.9720 16.2283 3810 16.3535 3811 3812 k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev): 3813 3814 -2.8862 -1.9608 3.2707 6.1167 6.8655 11.4597 12.6816 15.5291 3815 16.9261 3816 3817 k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev): 3818 3819 -2.8988 -1.9362 3.2258 6.0534 6.9966 11.3925 12.6691 15.7028 3820 16.9811 3821 3822 k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev): 3823 3824 -2.8863 -1.1585 2.6584 3.7846 7.7177 11.3087 14.1627 16.1074 3825 16.4334 3826 3827 k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev): 3828 3829 -4.1052 -0.6456 4.3484 5.2894 8.2029 10.4673 13.1217 14.2195 3830 15.5930 3831 3832 k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev): 3833 3834 -3.3151 -0.0020 2.1698 4.7833 5.0614 11.8176 15.0473 15.5065 3835 17.3253 3836 3837 k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev): 3838 3839 -2.8149 -1.2624 2.5999 3.8549 7.7601 11.3093 14.3194 15.8947 3840 16.4975 3841 3842 k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev): 3843 3844 -3.6612 -1.8647 5.6735 6.6756 7.7334 10.3818 11.2516 12.4360 3845 17.4687 3846 3847 the Fermi energy is 9.5906 ev 3848 3849! total energy = -25.48950909 Ry 3850 estimated scf accuracy < 1.3E-10 Ry 3851 smearing contrib. (-TS) = 0.00001852 Ry 3852 internal energy E=F+TS = -25.48952762 Ry 3853 3854 The total energy is F=E-TS. E is the sum of the following terms: 3855 one-electron contribution = 8.53637295 Ry 3856 hartree contribution = 0.89470125 Ry 3857 xc contribution = -6.42801293 Ry 3858 ewald contribution = -28.49258889 Ry 3859 3860 convergence has been achieved in 4 iterations 3861 3862 Forces acting on atoms (cartesian axes, Ry/au): 3863 3864 atom 1 type 1 force = 0.00005422 0.00156995 -0.00121072 3865 atom 2 type 1 force = -0.00005422 -0.00156995 0.00121072 3866 3867 Total force = 0.002805 Total SCF correction = 0.000005 3868 3869 number of scf cycles = 15 3870 number of bfgs steps = 14 3871 3872 energy old = -25.4894970834 Ry 3873 energy new = -25.4895090919 Ry 3874 3875 CASE: energy _new < energy _old 3876 3877 new trust radius = 0.0065015362 bohr 3878 new conv_thr = 0.0000000010 Ry 3879 3880 3881ATOMIC_POSITIONS (alat) 3882As 0.4860751217 0.3111460258 0.2118376964 3883As -0.4860751217 -0.3111460258 -0.2118376964 3884 3885 3886 3887 Writing output data file ./pwscf.save/ 3888 NEW-OLD atomic charge density approx. for the potential 3889 3890 total cpu time spent up to now is 48.3 secs 3891 3892 Self-consistent Calculation 3893 3894 iteration # 1 ecut= 25.00 Ry beta= 0.70 3895 Davidson diagonalization with overlap 3896 ethr = 1.00E-06, avg # of iterations = 3.1 3897 3898 Threshold (ethr) on eigenvalues was too large: 3899 Diagonalizing with lowered threshold 3900 3901 Davidson diagonalization with overlap 3902 ethr = 3.37E-08, avg # of iterations = 2.8 3903 3904 total cpu time spent up to now is 49.5 secs 3905 3906 total energy = -25.48953038 Ry 3907 estimated scf accuracy < 0.00000314 Ry 3908 3909 iteration # 2 ecut= 25.00 Ry beta= 0.70 3910 Davidson diagonalization with overlap 3911 ethr = 3.14E-08, avg # of iterations = 1.2 3912 3913 total cpu time spent up to now is 49.9 secs 3914 3915 total energy = -25.48953054 Ry 3916 estimated scf accuracy < 0.00000022 Ry 3917 3918 iteration # 3 ecut= 25.00 Ry beta= 0.70 3919 Davidson diagonalization with overlap 3920 ethr = 2.15E-09, avg # of iterations = 1.9 3921 3922 total cpu time spent up to now is 50.3 secs 3923 3924 total energy = -25.48953056 Ry 3925 estimated scf accuracy < 8.6E-09 Ry 3926 3927 iteration # 4 ecut= 25.00 Ry beta= 0.70 3928 Davidson diagonalization with overlap 3929 ethr = 8.62E-11, avg # of iterations = 3.4 3930 3931 total cpu time spent up to now is 50.9 secs 3932 3933 End of self-consistent calculation 3934 3935 k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev): 3936 3937 -6.3263 3.5423 7.1596 7.2234 8.0742 12.3629 12.4829 12.9689 3938 15.0173 3939 3940 k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev): 3941 3942 -5.1314 0.3295 5.4200 8.2477 8.6970 9.9969 10.4974 13.6006 3943 15.7501 3944 3945 k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev): 3946 3947 -3.4517 -2.1683 5.7448 7.0040 7.2811 10.6223 11.5503 12.1887 3948 17.4111 3949 3950 k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev): 3951 3952 -5.7463 1.9205 6.1673 6.5083 8.7552 10.6914 12.7161 13.4943 3953 14.2362 3954 3955 k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev): 3956 3957 -5.1543 0.4302 5.3343 8.2079 8.8985 9.8697 10.3521 13.6563 3958 15.7900 3959 3960 k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev): 3961 3962 -4.5791 0.5206 4.8857 5.2905 5.6671 12.4995 14.0134 14.1517 3963 14.6002 3964 3965 k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev): 3966 3967 -2.5765 -1.6212 2.7215 3.8831 7.6690 11.5086 14.2568 15.8466 3968 16.6303 3969 3970 k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev): 3971 3972 -4.0648 -0.7238 4.1633 5.5269 8.2424 10.4112 13.2057 14.2857 3973 15.6006 3974 3975 k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev): 3976 3977 -3.5972 -1.9593 5.7082 6.8147 7.5064 10.5108 11.3576 12.3306 3978 17.4438 3979 3980 k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev): 3981 3982 -2.6655 -1.4834 2.6285 3.8991 7.7431 11.4043 14.3977 15.7184 3983 16.5977 3984 3985 k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev): 3986 3987 -3.2428 -0.2205 2.3060 4.7087 5.1373 11.9908 14.9020 15.4493 3988 17.4112 3989 3990 k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev): 3991 3992 -4.0687 -0.7258 4.3609 5.2692 8.3670 10.3242 13.1692 14.5923 3993 15.2176 3994 3995 k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev): 3996 3997 -5.7494 1.9431 6.1249 6.5489 8.7422 10.6795 12.7695 13.3194 3998 14.2972 3999 4000 k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev): 4001 4002 -4.0247 -0.8197 4.2132 5.4937 8.3244 10.3674 13.2396 14.5569 4003 15.3346 4004 4005 k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev): 4006 4007 -4.0185 -0.8417 4.3325 5.3593 8.3745 10.3418 13.2427 14.7421 4008 15.0986 4009 4010 k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev): 4011 4012 -5.7480 1.9239 6.2281 6.4899 8.6812 10.7446 12.9102 13.2100 4013 14.1487 4014 4015 k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev): 4016 4017 -5.1682 0.4998 5.2198 8.3929 8.9835 9.6636 10.2591 13.7658 4018 15.7808 4019 4020 k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev): 4021 4022 -4.6022 0.6278 4.6844 5.4783 5.6015 12.2916 14.0602 14.2804 4023 14.6208 4024 4025 k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev): 4026 4027 -2.7301 -1.4196 2.7674 3.8337 7.5747 11.5749 14.0189 16.1137 4028 16.4315 4029 4030 k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev): 4031 4032 -4.0905 -0.6726 4.2700 5.4172 8.1400 10.5160 13.1604 14.1096 4033 15.7285 4034 4035 k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev): 4036 4037 -4.6198 0.7179 4.5257 5.4987 5.6747 12.2286 14.0296 14.4078 4038 14.5176 4039 4040 k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev): 4041 4042 -4.5225 -1.0053 7.3464 7.4251 9.0886 9.6380 9.9663 10.6760 4043 17.8642 4044 4045 k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev): 4046 4047 -2.8168 -2.0457 3.2772 6.2218 6.7652 11.4944 12.7355 15.3974 4048 16.8026 4049 4050 k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev): 4051 4052 -3.3357 0.0767 2.1244 4.8750 4.9636 11.7585 15.1740 15.4386 4053 17.2971 4054 4055 k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev): 4056 4057 -2.8745 -1.1902 2.7377 3.7721 7.6021 11.4703 13.9835 16.2180 4058 16.3538 4059 4060 k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev): 4061 4062 -2.8875 -1.9545 3.2711 6.1085 6.8733 11.4514 12.6769 15.5404 4063 16.9355 4064 4065 k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev): 4066 4067 -2.8933 -1.9391 3.2269 6.0586 6.9904 11.3904 12.6717 15.6926 4068 16.9757 4069 4070 k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev): 4071 4072 -2.8799 -1.1645 2.6657 3.7813 7.7129 11.3137 14.1587 16.1089 4073 16.4330 4074 4075 k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev): 4076 4077 -4.1001 -0.6523 4.3527 5.2880 8.2096 10.4600 13.1226 14.2414 4078 15.5693 4079 4080 k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev): 4081 4082 -3.3103 -0.0067 2.1730 4.7738 5.0681 11.8296 15.0321 15.5062 4083 17.3279 4084 4085 k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev): 4086 4087 -2.8014 -1.2781 2.6015 3.8582 7.7587 11.3143 14.3306 15.8750 4088 16.5035 4089 4090 k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev): 4091 4092 -3.6498 -1.8784 5.6815 6.6824 7.7206 10.3857 11.2628 12.4261 4093 17.4704 4094 4095 the Fermi energy is 9.1453 ev 4096 4097! total energy = -25.48953057 Ry 4098 estimated scf accuracy < 7.3E-11 Ry 4099 smearing contrib. (-TS) = 0.00001014 Ry 4100 internal energy E=F+TS = -25.48954071 Ry 4101 4102 The total energy is F=E-TS. E is the sum of the following terms: 4103 one-electron contribution = 8.53869961 Ry 4104 hartree contribution = 0.89363098 Ry 4105 xc contribution = -6.42770426 Ry 4106 ewald contribution = -28.49416704 Ry 4107 4108 convergence has been achieved in 4 iterations 4109 4110 Forces acting on atoms (cartesian axes, Ry/au): 4111 4112 atom 1 type 1 force = -0.00036905 0.00209382 -0.00097043 4113 atom 2 type 1 force = 0.00036905 -0.00209382 0.00097043 4114 4115 Total force = 0.003305 Total SCF correction = 0.000005 4116 4117 number of scf cycles = 16 4118 number of bfgs steps = 15 4119 4120 energy old = -25.4895090919 Ry 4121 energy new = -25.4895305682 Ry 4122 4123 CASE: energy _new < energy _old 4124 4125 new trust radius = 0.0097523042 bohr 4126 new conv_thr = 0.0000000010 Ry 4127 4128 4129ATOMIC_POSITIONS (alat) 4130As 0.4864610800 0.3114679533 0.2105405273 4131As -0.4864610800 -0.3114679533 -0.2105405273 4132 4133 4134 4135 Writing output data file ./pwscf.save/ 4136 NEW-OLD atomic charge density approx. for the potential 4137 4138 total cpu time spent up to now is 50.9 secs 4139 4140 Self-consistent Calculation 4141 4142 iteration # 1 ecut= 25.00 Ry beta= 0.70 4143 Davidson diagonalization with overlap 4144 ethr = 1.00E-06, avg # of iterations = 3.7 4145 4146 Threshold (ethr) on eigenvalues was too large: 4147 Diagonalizing with lowered threshold 4148 4149 Davidson diagonalization with overlap 4150 ethr = 7.02E-08, avg # of iterations = 1.7 4151 4152 total cpu time spent up to now is 52.0 secs 4153 4154 total energy = -25.48955393 Ry 4155 estimated scf accuracy < 0.00000685 Ry 4156 4157 iteration # 2 ecut= 25.00 Ry beta= 0.70 4158 Davidson diagonalization with overlap 4159 ethr = 6.85E-08, avg # of iterations = 1.0 4160 4161 total cpu time spent up to now is 52.4 secs 4162 4163 total energy = -25.48955415 Ry 4164 estimated scf accuracy < 0.00000048 Ry 4165 4166 iteration # 3 ecut= 25.00 Ry beta= 0.70 4167 Davidson diagonalization with overlap 4168 ethr = 4.78E-09, avg # of iterations = 1.7 4169 4170 total cpu time spent up to now is 52.9 secs 4171 4172 total energy = -25.48955419 Ry 4173 estimated scf accuracy < 0.00000002 Ry 4174 4175 iteration # 4 ecut= 25.00 Ry beta= 0.70 4176 Davidson diagonalization with overlap 4177 ethr = 1.55E-10, avg # of iterations = 3.7 4178 4179 total cpu time spent up to now is 53.5 secs 4180 4181 End of self-consistent calculation 4182 4183 k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev): 4184 4185 -6.3253 3.5425 7.1564 7.2274 8.0743 12.3625 12.4911 12.9643 4186 15.0184 4187 4188 k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev): 4189 4190 -5.1293 0.3257 5.4237 8.2556 8.6897 9.9958 10.4997 13.6024 4191 15.7476 4192 4193 k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev): 4194 4195 -3.4406 -2.1811 5.7511 7.0092 7.2726 10.6233 11.5621 12.1785 4196 17.4122 4197 4198 k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev): 4199 4200 -5.7450 1.9184 6.1754 6.5038 8.7539 10.6922 12.7202 13.5015 4201 14.2266 4202 4203 k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev): 4204 4205 -5.1556 0.4411 5.3270 8.2056 8.9277 9.8456 10.3333 13.6650 4206 15.7967 4207 4208 k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev): 4209 4210 -4.5794 0.5289 4.8647 5.3085 5.6639 12.4936 14.0177 14.1547 4211 14.5925 4212 4213 k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev): 4214 4215 -2.5797 -1.6152 2.7304 3.8757 7.6628 11.5115 14.2400 15.8679 4216 16.6226 4217 4218 k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev): 4219 4220 -4.0676 -0.7136 4.1656 5.5210 8.2382 10.4126 13.1986 14.2737 4221 15.6077 4222 4223 k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev): 4224 4225 -3.6077 -1.9411 5.7121 6.7911 7.5292 10.4954 11.3409 12.3409 4226 17.4495 4227 4228 k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev): 4229 4230 -2.6799 -1.4588 2.6234 3.8946 7.7471 11.3925 14.3978 15.7244 4231 16.5847 4232 4233 k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev): 4234 4235 -3.2440 -0.2106 2.2992 4.7158 5.1295 11.9858 14.9112 15.4458 4236 17.4069 4237 4238 k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev): 4239 4240 -4.0716 -0.7152 4.3574 5.2707 8.3593 10.3276 13.1621 14.5610 4241 15.2476 4242 4243 k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev): 4244 4245 -5.7486 1.9446 6.1295 6.5461 8.7403 10.6786 12.7832 13.2968 4246 14.2989 4247 4248 k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev): 4249 4250 -4.0219 -0.8233 4.2233 5.4829 8.3312 10.3627 13.2376 14.5918 4251 15.2952 4252 4253 k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev): 4254 4255 -4.0139 -0.8485 4.3264 5.3734 8.3664 10.3486 13.2467 14.7126 4256 15.1313 4257 4258 k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev): 4259 4260 -5.7467 1.9222 6.2215 6.4997 8.6814 10.7419 12.9036 13.2285 4261 14.1453 4262 4263 k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev): 4264 4265 -5.1653 0.4920 5.2277 8.3988 8.9597 9.6813 10.2653 13.7642 4266 15.7729 4267 4268 k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev): 4269 4270 -4.5991 0.6192 4.7074 5.4564 5.6063 12.3055 14.0610 14.2630 4271 14.6280 4272 4273 k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev): 4274 4275 -2.7124 -1.4413 2.7633 3.8415 7.5787 11.5749 14.0365 16.0875 4276 16.4443 4277 4278 k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev): 4279 4280 -4.0845 -0.6832 4.2651 5.4303 8.1395 10.5155 13.1675 14.1147 4281 15.7261 4282 4283 k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev): 4284 4285 -4.6191 0.7215 4.5221 5.4965 5.6775 12.2335 14.0268 14.4115 4286 14.5062 4287 4288 k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev): 4289 4290 -4.5215 -1.0045 7.3455 7.4326 9.0882 9.6377 9.9567 10.6763 4291 17.8651 4292 4293 k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev): 4294 4295 -2.8114 -2.0498 3.2771 6.2262 6.7620 11.4926 12.7379 15.3934 4296 16.7975 4297 4298 k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev): 4299 4300 -3.3341 0.0779 2.1240 4.8775 4.9594 11.7612 15.1763 15.4319 4301 17.2969 4302 4303 k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev): 4304 4305 -2.8792 -1.1773 2.7292 3.7712 7.6101 11.4554 13.9944 16.2096 4306 16.3532 4307 4308 k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev): 4309 4310 -2.8927 -1.9451 3.2712 6.0959 6.8851 11.4436 12.6698 15.5578 4311 16.9500 4312 4313 k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev): 4314 4315 -2.8878 -1.9437 3.2276 6.0662 6.9822 11.3913 12.6757 15.6793 4316 16.9678 4317 4318 k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev): 4319 4320 -2.8757 -1.1696 2.6761 3.7761 7.7057 11.3215 14.1477 16.1191 4321 16.4318 4322 4323 k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev): 4324 4325 -4.0957 -0.6594 4.3591 5.2826 8.2199 10.4508 13.1239 14.2698 4326 15.5392 4327 4328 k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev): 4329 4330 -3.3056 -0.0154 2.1790 4.7608 5.0793 11.8420 15.0130 15.5102 4331 17.3319 4332 4333 k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev): 4334 4335 -2.7850 -1.3000 2.6021 3.8646 7.7575 11.3224 14.3451 15.8496 4336 16.5130 4337 4338 k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev): 4339 4340 -3.6382 -1.8937 5.6855 6.6945 7.7047 10.3935 11.2761 12.4157 4341 17.4701 4342 4343 the Fermi energy is 9.1453 ev 4344 4345! total energy = -25.48955420 Ry 4346 estimated scf accuracy < 1.0E-10 Ry 4347 smearing contrib. (-TS) = 0.00000934 Ry 4348 internal energy E=F+TS = -25.48956354 Ry 4349 4350 The total energy is F=E-TS. E is the sum of the following terms: 4351 one-electron contribution = 8.54005221 Ry 4352 hartree contribution = 0.89302137 Ry 4353 xc contribution = -6.42753460 Ry 4354 ewald contribution = -28.49510251 Ry 4355 4356 convergence has been achieved in 4 iterations 4357 4358 Forces acting on atoms (cartesian axes, Ry/au): 4359 4360 atom 1 type 1 force = -0.00064766 0.00248888 -0.00078937 4361 atom 2 type 1 force = 0.00064766 -0.00248888 0.00078937 4362 4363 Total force = 0.003804 Total SCF correction = 0.000004 4364 4365 number of scf cycles = 17 4366 number of bfgs steps = 16 4367 4368 energy old = -25.4895305682 Ry 4369 energy new = -25.4895541994 Ry 4370 4371 CASE: energy _new < energy _old 4372 4373 new trust radius = 0.0146284564 bohr 4374 new conv_thr = 0.0000000010 Ry 4375 4376 4377ATOMIC_POSITIONS (alat) 4378As 0.4869746574 0.3121038520 0.2086205844 4379As -0.4869746574 -0.3121038520 -0.2086205844 4380 4381 4382 4383 Writing output data file ./pwscf.save/ 4384 NEW-OLD atomic charge density approx. for the potential 4385 4386 total cpu time spent up to now is 53.5 secs 4387 4388 Self-consistent Calculation 4389 4390 iteration # 1 ecut= 25.00 Ry beta= 0.70 4391 Davidson diagonalization with overlap 4392 ethr = 1.00E-06, avg # of iterations = 4.6 4393 4394 total cpu time spent up to now is 54.3 secs 4395 4396 total energy = -25.48958750 Ry 4397 estimated scf accuracy < 0.00001529 Ry 4398 4399 iteration # 2 ecut= 25.00 Ry beta= 0.70 4400 Davidson diagonalization with overlap 4401 ethr = 1.53E-07, avg # of iterations = 1.5 4402 4403 total cpu time spent up to now is 54.7 secs 4404 4405 total energy = -25.48958832 Ry 4406 estimated scf accuracy < 0.00000107 Ry 4407 4408 iteration # 3 ecut= 25.00 Ry beta= 0.70 4409 Davidson diagonalization with overlap 4410 ethr = 1.07E-08, avg # of iterations = 1.8 4411 4412 total cpu time spent up to now is 55.2 secs 4413 4414 total energy = -25.48958841 Ry 4415 estimated scf accuracy < 0.00000003 Ry 4416 4417 iteration # 4 ecut= 25.00 Ry beta= 0.70 4418 Davidson diagonalization with overlap 4419 ethr = 2.73E-10, avg # of iterations = 3.4 4420 4421 total cpu time spent up to now is 55.7 secs 4422 4423 End of self-consistent calculation 4424 4425 k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev): 4426 4427 -6.3252 3.5427 7.1510 7.2334 8.0738 12.3597 12.4995 12.9587 4428 15.0187 4429 4430 k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev): 4431 4432 -5.1278 0.3202 5.4270 8.2637 8.6774 9.9997 10.5074 13.6015 4433 15.7440 4434 4435 k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev): 4436 4437 -3.4293 -2.1962 5.7539 7.0175 7.2633 10.6278 11.5767 12.1682 4438 17.4108 4439 4440 k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev): 4441 4442 -5.7445 1.9162 6.1843 6.4960 8.7537 10.6950 12.7208 13.5109 4443 14.2181 4444 4445 k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev): 4446 4447 -5.1592 0.4578 5.3144 8.1967 8.9722 9.8131 10.3099 13.6735 4448 15.8088 4449 4450 k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev): 4451 4452 -4.5815 0.5395 4.8318 5.3375 5.6605 12.4780 14.0250 14.1651 4453 14.5844 4454 4455 k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev): 4456 4457 -2.5889 -1.6046 2.7435 3.8654 7.6537 11.5177 14.2112 15.9052 4458 16.6115 4459 4460 k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev): 4461 4462 -4.0746 -0.6965 4.1671 5.5112 8.2332 10.4153 13.1888 14.2526 4463 15.6233 4464 4465 k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev): 4466 4467 -3.6277 -1.9103 5.7121 6.7579 7.5638 10.4755 11.3138 12.3593 4468 17.4550 4469 4470 k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev): 4471 4472 -2.7045 -1.4213 2.6151 3.8889 7.7529 11.3770 14.3914 15.7410 4473 16.5652 4474 4475 k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev): 4476 4477 -3.2478 -0.1984 2.2907 4.7283 5.1182 11.9735 14.9295 15.4427 4478 17.4011 4479 4480 k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev): 4481 4482 -4.0785 -0.6976 4.3506 5.2717 8.3490 10.3333 13.1525 14.5121 4483 15.2960 4484 4485 k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev): 4486 4487 -5.7489 1.9483 6.1345 6.5391 8.7398 10.6785 12.7989 13.2609 4488 14.3072 4489 4490 k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev): 4491 4492 -4.0203 -0.8270 4.2370 5.4657 8.3423 10.3567 13.2356 14.6433 4493 15.2387 4494 4495 k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev): 4496 4497 -4.0096 -0.8573 4.3161 5.3932 8.3551 10.3599 13.2541 14.6638 4498 15.1863 4499 4500 k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev): 4501 4502 -5.7462 1.9205 6.2103 6.5117 8.6833 10.7395 12.8891 13.2543 4503 14.1450 4504 4505 k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev): 4506 4507 -5.1627 0.4808 5.2369 8.4038 8.9230 9.7122 10.2798 13.7579 4508 15.7614 4509 4510 k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev): 4511 4512 -4.5960 0.6050 4.7412 5.4230 5.6162 12.3193 14.0626 14.2425 4513 14.6440 4514 4515 k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev): 4516 4517 -2.6895 -1.4726 2.7568 3.8543 7.5841 11.5774 14.0591 16.0536 4518 16.4630 4519 4520 k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev): 4521 4522 -4.0781 -0.6976 4.2568 5.4487 8.1390 10.5163 13.1791 14.1183 4523 15.7279 4524 4525 k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev): 4526 4527 -4.6196 0.7255 4.5150 5.4918 5.6867 12.2343 14.0236 14.4193 4528 14.4960 4529 4530 k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev): 4531 4532 -4.5214 -1.0042 7.3386 7.4398 9.0860 9.6454 9.9502 10.6770 4533 17.8645 4534 4535 k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev): 4536 4537 -2.8054 -2.0567 3.2764 6.2334 6.7571 11.4940 12.7420 15.3870 4538 16.7889 4539 4540 k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev): 4541 4542 -3.3339 0.0776 2.1249 4.8831 4.9536 11.7602 15.1839 15.4249 4543 17.2971 4544 4545 k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev): 4546 4547 -2.8898 -1.1567 2.7161 3.7706 7.6217 11.4353 14.0066 16.2016 4548 16.3527 4549 4550 k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev): 4551 4552 -2.9026 -1.9317 3.2714 6.0773 6.9024 11.4364 12.6593 15.5836 4553 16.9716 4554 4555 k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev): 4556 4557 -2.8816 -1.9515 3.2279 6.0782 6.9698 11.3970 12.6822 15.6597 4558 16.9551 4559 4560 k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev): 4561 4562 -2.8729 -1.1763 2.6914 3.7689 7.6951 11.3344 14.1278 16.1394 4563 16.4307 4564 4565 k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev): 4566 4567 -4.0919 -0.6682 4.3674 5.2731 8.2359 10.4384 13.1266 14.3098 4568 15.4981 4569 4570 k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev): 4571 4572 -3.3011 -0.0294 2.1889 4.7428 5.0965 11.8550 14.9887 15.5194 4573 17.3380 4574 4575 k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev): 4576 4577 -2.7639 -1.3319 2.6024 3.8754 7.7554 11.3364 14.3619 15.8178 4578 16.5274 4579 4580 k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev): 4581 4582 -3.6250 -1.9134 5.6844 6.7156 7.6820 10.4082 11.2943 12.4035 4583 17.4668 4584 4585 the Fermi energy is 9.5925 ev 4586 4587! total energy = -25.48958843 Ry 4588 estimated scf accuracy < 2.5E-10 Ry 4589 smearing contrib. (-TS) = 0.00001538 Ry 4590 internal energy E=F+TS = -25.48960380 Ry 4591 4592 The total energy is F=E-TS. E is the sum of the following terms: 4593 one-electron contribution = 8.54009469 Ry 4594 hartree contribution = 0.89302909 Ry 4595 xc contribution = -6.42755111 Ry 4596 ewald contribution = -28.49517648 Ry 4597 4598 convergence has been achieved in 4 iterations 4599 4600 Forces acting on atoms (cartesian axes, Ry/au): 4601 4602 atom 1 type 1 force = -0.00074736 0.00268288 -0.00054747 4603 atom 2 type 1 force = 0.00074736 -0.00268288 0.00054747 4604 4605 Total force = 0.004014 Total SCF correction = 0.000010 4606 4607 number of scf cycles = 18 4608 number of bfgs steps = 17 4609 4610 energy old = -25.4895541994 Ry 4611 energy new = -25.4895884251 Ry 4612 4613 CASE: energy _new < energy _old 4614 4615 new trust radius = 0.0219426846 bohr 4616 new conv_thr = 0.0000000010 Ry 4617 4618 4619ATOMIC_POSITIONS (alat) 4620As 0.4877027707 0.3132032647 0.2057818630 4621As -0.4877027707 -0.3132032647 -0.2057818630 4622 4623 4624 4625 Writing output data file ./pwscf.save/ 4626 NEW-OLD atomic charge density approx. for the potential 4627 4628 total cpu time spent up to now is 55.8 secs 4629 4630 Self-consistent Calculation 4631 4632 iteration # 1 ecut= 25.00 Ry beta= 0.70 4633 Davidson diagonalization with overlap 4634 ethr = 1.00E-06, avg # of iterations = 5.4 4635 4636 total cpu time spent up to now is 56.6 secs 4637 4638 total energy = -25.48962691 Ry 4639 estimated scf accuracy < 0.00003316 Ry 4640 4641 iteration # 2 ecut= 25.00 Ry beta= 0.70 4642 Davidson diagonalization with overlap 4643 ethr = 3.32E-07, avg # of iterations = 1.1 4644 4645 total cpu time spent up to now is 57.1 secs 4646 4647 total energy = -25.48962829 Ry 4648 estimated scf accuracy < 0.00000231 Ry 4649 4650 iteration # 3 ecut= 25.00 Ry beta= 0.70 4651 Davidson diagonalization with overlap 4652 ethr = 2.31E-08, avg # of iterations = 1.6 4653 4654 total cpu time spent up to now is 57.5 secs 4655 4656 total energy = -25.48962850 Ry 4657 estimated scf accuracy < 0.00000007 Ry 4658 4659 iteration # 4 ecut= 25.00 Ry beta= 0.70 4660 Davidson diagonalization with overlap 4661 ethr = 7.10E-10, avg # of iterations = 3.4 4662 4663 total cpu time spent up to now is 58.0 secs 4664 4665 End of self-consistent calculation 4666 4667 k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev): 4668 4669 -6.3270 3.5431 7.1417 7.2420 8.0716 12.3527 12.5055 12.9523 4670 15.0175 4671 4672 k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev): 4673 4674 -5.1285 0.3141 5.4264 8.2708 8.6592 10.0124 10.5229 13.5959 4675 15.7385 4676 4677 k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev): 4678 4679 -3.4229 -2.2090 5.7469 7.0249 7.2615 10.6370 11.5895 12.1635 4680 17.4047 4681 4682 k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev): 4683 4684 -5.7463 1.9144 6.1919 6.4844 8.7552 10.7011 12.7146 13.5198 4685 14.2145 4686 4687 k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev): 4688 4689 -5.1671 0.4835 5.2938 8.1744 9.0411 9.7677 10.2829 13.6788 4690 15.8308 4691 4692 k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev): 4693 4694 -4.5871 0.5539 4.7800 5.3818 5.6588 12.4431 14.0332 14.1942 4695 14.5775 4696 4697 k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev): 4698 4699 -2.6119 -1.5826 2.7621 3.8501 7.6409 11.5280 14.1637 15.9688 4700 16.5937 4701 4702 k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev): 4703 4704 -4.0889 -0.6687 4.1676 5.4929 8.2294 10.4192 13.1746 14.2195 4705 15.6503 4706 4707 k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev): 4708 4709 -3.6634 -1.8598 5.7045 6.7115 7.6152 10.4507 11.2712 12.3901 4710 17.4587 4711 4712 k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev): 4713 4714 -2.7466 -1.3636 2.6030 3.8810 7.7597 11.3574 14.3685 15.7817 4715 16.5348 4716 4717 k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev): 4718 4719 -3.2570 -0.1827 2.2796 4.7507 5.1004 11.9465 14.9650 15.4414 4720 17.3927 4721 4722 k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev): 4723 4724 -4.0927 -0.6694 4.3356 5.2737 8.3351 10.3435 13.1399 14.4378 4725 15.3716 4726 4727 k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev): 4728 4729 -5.7519 1.9559 6.1409 6.5216 8.7429 10.6800 12.8160 13.2038 4730 14.3277 4731 4732 k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev): 4733 4734 -4.0230 -0.8285 4.2557 5.4372 8.3591 10.3494 13.2330 14.7196 4735 15.1563 4736 4737 k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev): 4738 4739 -4.0077 -0.8675 4.2991 5.4213 8.3368 10.3796 13.2664 14.5850 4740 15.2763 4741 4742 k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev): 4743 4744 -5.7479 1.9192 6.1919 6.5248 8.6889 10.7384 12.8601 13.2912 4745 14.1521 4746 4747 k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev): 4748 4749 -5.1610 0.4634 5.2483 8.4051 8.8652 9.7660 10.3107 13.7419 4750 15.7449 4751 4752 k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev): 4753 4754 -4.5940 0.5826 4.7914 5.3731 5.6327 12.3282 14.0644 14.2226 4755 14.6746 4756 4757 k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev): 4758 4759 -2.6620 -1.5158 2.7448 3.8748 7.5925 11.5828 14.0884 16.0094 4760 16.4902 4761 4762 k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev): 4763 4764 -4.0718 -0.7188 4.2440 5.4729 8.1400 10.5192 13.1984 14.1207 4765 15.7359 4766 4767 k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev): 4768 4769 -4.6223 0.7270 4.5042 5.4837 5.7055 12.2274 14.0202 14.4296 4770 14.4951 4771 4772 k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev): 4773 4774 -4.5233 -1.0054 7.3193 7.4445 9.0803 9.6694 9.9518 10.6791 4775 17.8611 4776 4777 k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev): 4778 4779 -2.8009 -2.0667 3.2733 6.2434 6.7516 11.5019 12.7485 15.3792 4780 16.7769 4781 4782 k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev): 4783 4784 -3.3362 0.0710 2.1298 4.8926 4.9473 11.7529 15.1993 15.4196 4785 17.2984 4786 4787 k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev): 4788 4789 -2.9095 -1.1266 2.6948 3.7723 7.6390 11.4089 14.0207 16.1934 4790 16.3535 4791 4792 k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev): 4793 4794 -2.9206 -1.9128 3.2717 6.0497 6.9268 11.4325 12.6433 15.6221 4795 17.0032 4796 4797 k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev): 4798 4799 -2.8744 -1.9658 3.2271 6.0983 6.9498 11.4123 12.6937 15.6283 4800 16.9331 4801 4802 k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev): 4803 4804 -2.8718 -1.1889 2.7140 3.7600 7.6793 11.3576 14.0949 16.1748 4805 16.4310 4806 4807 k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev): 4808 4809 -4.0898 -0.6803 4.3765 5.2589 8.2609 10.4217 13.1330 14.3674 4810 15.4408 4811 4812 k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev): 4813 4814 -3.2985 -0.0512 2.2051 4.7177 5.1226 11.8654 14.9589 15.5382 4815 17.3472 4816 4817 k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev): 4818 4819 -2.7367 -1.3796 2.6032 3.8928 7.7500 11.3617 14.3760 15.7829 4820 16.5487 4821 4822 k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev): 4823 4824 -3.6098 -1.9410 5.6733 6.7528 7.6474 10.4357 11.3215 12.3883 4825 17.4568 4826 4827 the Fermi energy is 9.6141 ev 4828 4829! total energy = -25.48962854 Ry 4830 estimated scf accuracy < 7.2E-10 Ry 4831 smearing contrib. (-TS) = 0.00001251 Ry 4832 internal energy E=F+TS = -25.48964105 Ry 4833 4834 The total energy is F=E-TS. E is the sum of the following terms: 4835 one-electron contribution = 8.53720835 Ry 4836 hartree contribution = 0.89435660 Ry 4837 xc contribution = -6.42794162 Ry 4838 ewald contribution = -28.49326437 Ry 4839 4840 convergence has been achieved in 4 iterations 4841 4842 Forces acting on atoms (cartesian axes, Ry/au): 4843 4844 atom 1 type 1 force = -0.00077564 0.00233484 0.00017533 4845 atom 2 type 1 force = 0.00077564 -0.00233484 -0.00017533 4846 4847 Total force = 0.003488 Total SCF correction = 0.000007 4848 4849 number of scf cycles = 19 4850 number of bfgs steps = 18 4851 4852 energy old = -25.4895884251 Ry 4853 energy new = -25.4896285385 Ry 4854 4855 CASE: energy _new < energy _old 4856 4857 new trust radius = 0.0133585893 bohr 4858 new conv_thr = 0.0000000010 Ry 4859 4860 4861ATOMIC_POSITIONS (alat) 4862As 0.4880240663 0.3142196486 0.2042023449 4863As -0.4880240663 -0.3142196486 -0.2042023449 4864 4865 4866 4867 Writing output data file ./pwscf.save/ 4868 NEW-OLD atomic charge density approx. for the potential 4869 4870 total cpu time spent up to now is 58.1 secs 4871 4872 Self-consistent Calculation 4873 4874 iteration # 1 ecut= 25.00 Ry beta= 0.70 4875 Davidson diagonalization with overlap 4876 ethr = 1.00E-06, avg # of iterations = 4.5 4877 4878 total cpu time spent up to now is 58.8 secs 4879 4880 total energy = -25.48963970 Ry 4881 estimated scf accuracy < 0.00001187 Ry 4882 4883 iteration # 2 ecut= 25.00 Ry beta= 0.70 4884 Davidson diagonalization with overlap 4885 ethr = 1.19E-07, avg # of iterations = 1.8 4886 4887 total cpu time spent up to now is 59.2 secs 4888 4889 total energy = -25.48964083 Ry 4890 estimated scf accuracy < 0.00000087 Ry 4891 4892 iteration # 3 ecut= 25.00 Ry beta= 0.70 4893 Davidson diagonalization with overlap 4894 ethr = 8.70E-09, avg # of iterations = 1.7 4895 4896 total cpu time spent up to now is 59.7 secs 4897 4898 total energy = -25.48964092 Ry 4899 estimated scf accuracy < 0.00000003 Ry 4900 4901 iteration # 4 ecut= 25.00 Ry beta= 0.70 4902 Davidson diagonalization with overlap 4903 ethr = 3.46E-10, avg # of iterations = 3.2 4904 4905 total cpu time spent up to now is 60.2 secs 4906 4907 End of self-consistent calculation 4908 4909 k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev): 4910 4911 -6.3306 3.5434 7.1337 7.2481 8.0691 12.3420 12.5046 12.9504 4912 15.0151 4913 4914 k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev): 4915 4916 -5.1316 0.3094 5.4236 8.2664 8.6458 10.0314 10.5418 13.5848 4917 15.7355 4918 4919 k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev): 4920 4921 -3.4269 -2.2118 5.7319 7.0310 7.2646 10.6493 11.5938 12.1680 4922 17.3950 4923 4924 k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev): 4925 4926 -5.7502 1.9150 6.1914 6.4747 8.7595 10.7078 12.7000 13.5239 4927 14.2232 4928 4929 k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev): 4930 4931 -5.1752 0.5010 5.2782 8.1495 9.0834 9.7480 10.2742 13.6736 4932 15.8481 4933 4934 k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev): 4935 4936 -4.5929 0.5583 4.7483 5.4069 5.6641 12.4130 14.0371 14.2211 4937 14.5805 4938 4939 k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev): 4940 4941 -2.6302 -1.5712 2.7737 3.8424 7.6332 11.5384 14.1301 16.0152 4942 16.5855 4943 4944 k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev): 4945 4946 -4.1029 -0.6475 4.1623 5.4815 8.2296 10.4221 13.1673 14.1934 4947 15.6759 4948 4949 k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev): 4950 4951 -3.6936 -1.8213 5.6886 6.6869 7.6475 10.4413 11.2407 12.4143 4952 17.4560 4953 4954 k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev): 4955 4956 -2.7773 -1.3282 2.5936 3.8783 7.7645 11.3485 14.3476 15.8149 4957 16.5172 4958 4959 k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev): 4960 4961 -3.2654 -0.1808 2.2774 4.7670 5.0909 11.9236 14.9930 15.4444 4962 17.3897 4963 4964 k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev): 4965 4966 -4.1064 -0.6485 4.3240 5.2712 8.3305 10.3493 13.1334 14.3910 4967 15.4212 4968 4969 k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev): 4970 4971 -5.7567 1.9636 6.1396 6.5071 8.7491 10.6821 12.8153 13.1673 4972 14.3515 4973 4974 k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev): 4975 4976 -4.0292 -0.8275 4.2634 5.4192 8.3716 10.3462 13.2335 14.7630 4977 15.1124 4978 4979 k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev): 4980 4981 -4.0105 -0.8735 4.2875 5.4363 8.3275 10.3939 13.2771 14.5354 4982 15.3352 4983 4984 k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev): 4985 4986 -5.7517 1.9196 6.1779 6.5292 8.6942 10.7415 12.8355 13.3094 4987 14.1639 4988 4989 k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev): 4990 4991 -5.1631 0.4545 5.2491 8.4010 8.8298 9.8045 10.3372 13.7270 4992 15.7349 4993 4994 k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev): 4995 4996 -4.5957 0.5665 4.8190 5.3473 5.6440 12.3190 14.0685 14.2206 4997 14.7029 4998 4999 k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev): 5000 5001 -2.6521 -1.5405 2.7374 3.8899 7.5950 11.5927 14.0958 15.9943 5002 16.5041 5003 5004 k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev): 5005 5006 -4.0728 -0.7292 4.2343 5.4862 8.1387 10.5259 13.2122 14.1120 5007 15.7536 5008 5009 k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev): 5010 5011 -4.6271 0.7268 4.4927 5.4764 5.7264 12.2102 14.0194 14.4355 5012 14.5122 5013 5014 k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev): 5015 5016 -4.5270 -1.0079 7.2966 7.4410 9.0749 9.6963 9.9680 10.6814 5017 17.8556 5018 5019 k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev): 5020 5021 -2.8017 -2.0746 3.2704 6.2519 6.7466 11.5150 12.7541 15.3718 5022 16.7663 5023 5024 k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev): 5025 5026 -3.3421 0.0647 2.1346 4.9019 4.9437 11.7381 15.2178 15.4213 5027 17.2994 5028 5029 k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev): 5030 5031 -2.9298 -1.1033 2.6814 3.7740 7.6477 11.3968 14.0193 16.1966 5032 16.3552 5033 5034 k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev): 5035 5036 -2.9368 -1.9012 3.2721 6.0320 6.9411 11.4385 12.6327 15.6458 5037 17.0236 5038 5039 k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev): 5040 5041 -2.8740 -1.9757 3.2244 6.1113 6.9389 11.4287 12.7019 15.6109 5042 16.9183 5043 5044 k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev): 5045 5046 -2.8786 -1.1931 2.7275 3.7546 7.6704 11.3726 14.0694 16.2062 5047 16.4323 5048 5049 k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev): 5050 5051 -4.0938 -0.6839 4.3811 5.2464 8.2759 10.4149 13.1376 14.3935 5052 15.4169 5053 5054 k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev): 5055 5056 -3.3019 -0.0655 2.2162 4.7040 5.1402 11.8607 14.9480 15.5571 5057 17.3526 5058 5059 k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev): 5060 5061 -2.7270 -1.4063 2.6014 3.9058 7.7473 11.3797 14.3766 15.7722 5062 16.5618 5063 5064 k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev): 5065 5066 -3.6086 -1.9513 5.6544 6.7782 7.6314 10.4563 11.3342 12.3864 5067 17.4459 5068 5069 the Fermi energy is 9.6468 ev 5070 5071! total energy = -25.48964094 Ry 5072 estimated scf accuracy < 6.3E-10 Ry 5073 smearing contrib. (-TS) = 0.00002006 Ry 5074 internal energy E=F+TS = -25.48966100 Ry 5075 5076 The total energy is F=E-TS. E is the sum of the following terms: 5077 one-electron contribution = 8.53185455 Ry 5078 hartree contribution = 0.89682218 Ry 5079 xc contribution = -6.42866152 Ry 5080 ewald contribution = -28.48967621 Ry 5081 5082 convergence has been achieved in 4 iterations 5083 5084 Forces acting on atoms (cartesian axes, Ry/au): 5085 5086 atom 1 type 1 force = -0.00047204 0.00136203 0.00094594 5087 atom 2 type 1 force = 0.00047204 -0.00136203 -0.00094594 5088 5089 Total force = 0.002438 Total SCF correction = 0.000022 5090 5091 number of scf cycles = 20 5092 number of bfgs steps = 19 5093 5094 energy old = -25.4896285385 Ry 5095 energy new = -25.4896409365 Ry 5096 5097 CASE: energy _new < energy _old 5098 5099 new trust radius = 0.0056649042 bohr 5100 new conv_thr = 0.0000000010 Ry 5101 5102 5103ATOMIC_POSITIONS (alat) 5104As 0.4877507024 0.3144417001 0.2049296390 5105As -0.4877507024 -0.3144417001 -0.2049296390 5106 5107 5108 5109 Writing output data file ./pwscf.save/ 5110 NEW-OLD atomic charge density approx. for the potential 5111 5112 total cpu time spent up to now is 60.3 secs 5113 5114 Self-consistent Calculation 5115 5116 iteration # 1 ecut= 25.00 Ry beta= 0.70 5117 Davidson diagonalization with overlap 5118 ethr = 1.00E-06, avg # of iterations = 2.9 5119 5120 Threshold (ethr) on eigenvalues was too large: 5121 Diagonalizing with lowered threshold 5122 5123 Davidson diagonalization with overlap 5124 ethr = 2.08E-08, avg # of iterations = 2.9 5125 5126 total cpu time spent up to now is 61.3 secs 5127 5128 total energy = -25.48965365 Ry 5129 estimated scf accuracy < 0.00000195 Ry 5130 5131 iteration # 2 ecut= 25.00 Ry beta= 0.70 5132 Davidson diagonalization with overlap 5133 ethr = 1.95E-08, avg # of iterations = 1.1 5134 5135 total cpu time spent up to now is 61.8 secs 5136 5137 total energy = -25.48965373 Ry 5138 estimated scf accuracy < 0.00000014 Ry 5139 5140 iteration # 3 ecut= 25.00 Ry beta= 0.70 5141 Davidson diagonalization with overlap 5142 ethr = 1.38E-09, avg # of iterations = 1.6 5143 5144 total cpu time spent up to now is 62.2 secs 5145 5146 total energy = -25.48965375 Ry 5147 estimated scf accuracy < 6.4E-09 Ry 5148 5149 iteration # 4 ecut= 25.00 Ry beta= 0.70 5150 Davidson diagonalization with overlap 5151 ethr = 6.41E-11, avg # of iterations = 2.9 5152 5153 total cpu time spent up to now is 62.7 secs 5154 5155 End of self-consistent calculation 5156 5157 k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev): 5158 5159 -6.3319 3.5434 7.1320 7.2484 8.0689 12.3354 12.5040 12.9521 5160 15.0147 5161 5162 k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev): 5163 5164 -5.1327 0.3070 5.4254 8.2557 8.6453 10.0404 10.5502 13.5775 5165 15.7372 5166 5167 k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev): 5168 5169 -3.4286 -2.2127 5.7283 7.0391 7.2563 10.6564 11.5963 12.1670 5170 17.3913 5171 5172 k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev): 5173 5174 -5.7518 1.9159 6.1888 6.4725 8.7623 10.7081 12.6913 13.5265 5175 14.2316 5176 5177 k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev): 5178 5179 -5.1763 0.4982 5.2797 8.1435 9.0688 9.7669 10.2827 13.6671 5180 15.8459 5181 5182 k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev): 5183 5184 -4.5931 0.5497 4.7593 5.3989 5.6677 12.4171 14.0385 14.2145 5185 14.5873 5186 5187 k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev): 5188 5189 -2.6229 -1.5853 2.7719 3.8475 7.6351 11.5421 14.1349 16.0064 5190 16.5951 5191 5192 k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev): 5193 5194 -4.1041 -0.6491 4.1550 5.4886 8.2304 10.4222 13.1709 14.1922 5195 15.6818 5196 5197 k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev): 5198 5199 -3.6948 -1.8230 5.6815 6.6968 7.6398 10.4495 11.2436 12.4136 5200 17.4522 5201 5202 k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev): 5203 5204 -2.7723 -1.3406 2.5930 3.8831 7.7658 11.3527 14.3541 15.8045 5205 16.5257 5206 5207 k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev): 5208 5209 -3.2640 -0.1939 2.2859 4.7620 5.0977 11.9277 14.9865 15.4468 5210 17.3950 5211 5212 k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev): 5213 5214 -4.1077 -0.6505 4.3271 5.2649 8.3379 10.3449 13.1360 14.4027 5215 15.4089 5216 5217 k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev): 5218 5219 -5.7583 1.9645 6.1307 6.5118 8.7513 10.6819 12.8006 13.1785 5220 14.3580 5221 5222 k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev): 5223 5224 -4.0305 -0.8289 4.2556 5.4271 8.3716 10.3471 13.2367 14.7463 5225 15.1340 5226 5227 k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev): 5228 5229 -4.0120 -0.8751 4.2910 5.4293 8.3348 10.3900 13.2790 14.5498 5230 15.3200 5231 5232 k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev): 5233 5234 -5.7534 1.9204 6.1786 6.5261 8.6927 10.7459 12.8368 13.2986 5235 14.1646 5236 5237 k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev): 5238 5239 -5.1662 0.4611 5.2400 8.4007 8.8402 9.7965 10.3332 13.7297 5240 15.7374 5241 5242 k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev): 5243 5244 -4.5982 0.5688 4.8049 5.3621 5.6419 12.3059 14.0731 14.2280 5245 14.7062 5246 5247 k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev): 5248 5249 -2.6610 -1.5337 2.7419 3.8876 7.5887 11.6013 14.0777 16.0142 5250 16.4953 5251 5252 k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev): 5253 5254 -4.0782 -0.7216 4.2347 5.4817 8.1331 10.5326 13.2090 14.0975 5255 15.7676 5256 5257 k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev): 5258 5259 -4.6295 0.7292 4.4862 5.4748 5.7329 12.1996 14.0203 14.4376 5260 14.5221 5261 5262 k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev): 5263 5264 -4.5285 -1.0087 7.2916 7.4368 9.0744 9.6969 9.9812 10.6816 5265 17.8538 5266 5267 k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev): 5268 5269 -2.8039 -2.0757 3.2708 6.2549 6.7422 11.5212 12.7552 15.3666 5270 16.7629 5271 5272 k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev): 5273 5274 -3.3462 0.0689 2.1320 4.9042 4.9430 11.7292 15.2261 15.4249 5275 17.2973 5276 5277 k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev): 5278 5279 -2.9354 -1.1000 2.6857 3.7720 7.6410 11.4057 14.0048 16.2076 5280 16.3542 5281 5282 k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev): 5283 5284 -2.9386 -1.9028 3.2722 6.0352 6.9367 11.4444 12.6345 15.6392 5285 17.0198 5286 5287 k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev): 5288 5289 -2.8793 -1.9723 3.2222 6.1056 6.9470 11.4285 12.6999 15.6223 5290 16.9232 5291 5292 k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev): 5293 5294 -2.8874 -1.1828 2.7220 3.7548 7.6744 11.3655 14.0707 16.2106 5295 16.4312 5296 5297 k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev): 5298 5299 -4.0990 -0.6765 4.3810 5.2427 8.2691 10.4225 13.1349 14.3696 5300 15.4405 5301 5302 k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev): 5303 5304 -3.3061 -0.0614 2.2134 4.7089 5.1374 11.8506 14.9576 15.5607 5305 17.3504 5306 5307 k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev): 5308 5309 -2.7383 -1.3937 2.5972 3.9053 7.7509 11.3729 14.3748 15.7808 5310 16.5585 5311 5312 k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev): 5313 5314 -3.6195 -1.9383 5.6467 6.7698 7.6468 10.4502 11.3229 12.3973 5315 17.4451 5316 5317 the Fermi energy is 9.6445 ev 5318 5319! total energy = -25.48965375 Ry 5320 estimated scf accuracy < 3.9E-11 Ry 5321 smearing contrib. (-TS) = 0.00001672 Ry 5322 internal energy E=F+TS = -25.48967047 Ry 5323 5324 The total energy is F=E-TS. E is the sum of the following terms: 5325 one-electron contribution = 8.52982266 Ry 5326 hartree contribution = 0.89772069 Ry 5327 xc contribution = -6.42890419 Ry 5328 ewald contribution = -28.48830964 Ry 5329 5330 convergence has been achieved in 4 iterations 5331 5332 Forces acting on atoms (cartesian axes, Ry/au): 5333 5334 atom 1 type 1 force = -0.00020758 0.00105734 0.00056526 5335 atom 2 type 1 force = 0.00020758 -0.00105734 -0.00056526 5336 5337 Total force = 0.001721 Total SCF correction = 0.000003 5338 5339 number of scf cycles = 21 5340 number of bfgs steps = 20 5341 5342 energy old = -25.4896409365 Ry 5343 energy new = -25.4896537504 Ry 5344 5345 CASE: energy _new < energy _old 5346 5347 new trust radius = 0.0062313946 bohr 5348 new conv_thr = 0.0000000010 Ry 5349 5350 5351ATOMIC_POSITIONS (alat) 5352As 0.4874882048 0.3150208300 0.2055507857 5353As -0.4874882048 -0.3150208300 -0.2055507857 5354 5355 5356 5357 Writing output data file ./pwscf.save/ 5358 NEW-OLD atomic charge density approx. for the potential 5359 5360 total cpu time spent up to now is 62.7 secs 5361 5362 Self-consistent Calculation 5363 5364 iteration # 1 ecut= 25.00 Ry beta= 0.70 5365 Davidson diagonalization with overlap 5366 ethr = 1.00E-06, avg # of iterations = 3.3 5367 5368 Threshold (ethr) on eigenvalues was too large: 5369 Diagonalizing with lowered threshold 5370 5371 Davidson diagonalization with overlap 5372 ethr = 2.13E-08, avg # of iterations = 3.1 5373 5374 total cpu time spent up to now is 64.3 secs 5375 5376 total energy = -25.48966261 Ry 5377 estimated scf accuracy < 0.00000206 Ry 5378 5379 iteration # 2 ecut= 25.00 Ry beta= 0.70 5380 Davidson diagonalization with overlap 5381 ethr = 2.06E-08, avg # of iterations = 1.0 5382 5383 total cpu time spent up to now is 64.9 secs 5384 5385 total energy = -25.48966270 Ry 5386 estimated scf accuracy < 0.00000014 Ry 5387 5388 iteration # 3 ecut= 25.00 Ry beta= 0.70 5389 Davidson diagonalization with overlap 5390 ethr = 1.39E-09, avg # of iterations = 1.7 5391 5392 total cpu time spent up to now is 65.5 secs 5393 5394 total energy = -25.48966272 Ry 5395 estimated scf accuracy < 6.9E-09 Ry 5396 5397 iteration # 4 ecut= 25.00 Ry beta= 0.70 5398 Davidson diagonalization with overlap 5399 ethr = 6.87E-11, avg # of iterations = 3.4 5400 5401 total cpu time spent up to now is 66.1 secs 5402 5403 End of self-consistent calculation 5404 5405 k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev): 5406 5407 -6.3349 3.5436 7.1272 7.2507 8.0680 12.3230 12.5024 12.9545 5408 15.0137 5409 5410 k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev): 5411 5412 -5.1353 0.3025 5.4269 8.2389 8.6417 10.0579 10.5667 13.5643 5413 15.7389 5414 5415 k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev): 5416 5417 -3.4330 -2.2138 5.7189 7.0510 7.2468 10.6695 11.6001 12.1680 5418 17.3836 5419 5420 k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev): 5421 5422 -5.7552 1.9175 6.1843 6.4673 8.7674 10.7107 12.6749 13.5309 5423 14.2462 5424 5425 k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev): 5426 5427 -5.1800 0.4987 5.2780 8.1276 9.0597 9.7887 10.2928 13.6559 5428 15.8477 5429 5430 k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev): 5431 5432 -4.5949 0.5385 4.7666 5.3938 5.6748 12.4153 14.0409 14.2128 5433 14.5975 5434 5435 k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev): 5436 5437 -2.6175 -1.6024 2.7722 3.8527 7.6363 11.5495 14.1336 16.0059 5438 16.6070 5439 5440 k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev): 5441 5442 -4.1097 -0.6457 4.1430 5.4956 8.2323 10.4226 13.1742 14.1849 5443 15.6959 5444 5445 k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev): 5446 5447 -3.7045 -1.8152 5.6673 6.7045 7.6368 10.4593 11.2398 12.4190 5448 17.4460 5449 5450 k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev): 5451 5452 -2.7732 -1.3490 2.5899 3.8890 7.7687 11.3566 14.3571 15.7993 5453 16.5330 5454 5455 k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev): 5456 5457 -3.2642 -0.2128 2.2978 4.7595 5.1047 11.9275 14.9852 15.4506 5458 17.4022 5459 5460 k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev): 5461 5462 -4.1133 -0.6480 4.3280 5.2557 8.3477 10.3399 13.1383 14.4078 5463 15.4038 5464 5465 k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev): 5466 5467 -5.7619 1.9681 6.1174 6.5146 8.7564 10.6821 12.7792 13.1849 5468 14.3743 5469 5470 k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev): 5471 5472 -4.0344 -0.8300 4.2460 5.4337 8.3748 10.3476 13.2411 14.7345 5473 15.1529 5474 5475 k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev): 5476 5477 -4.0151 -0.8788 4.2930 5.4232 8.3424 10.3887 13.2846 14.5565 5478 15.3144 5479 5480 k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev): 5481 5482 -5.7568 1.9216 6.1761 6.5226 8.6917 10.7536 12.8323 13.2887 5483 14.1679 5484 5485 k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev): 5486 5487 -5.1711 0.4679 5.2270 8.4001 8.8448 9.7952 10.3351 13.7297 5488 15.7379 5489 5490 k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev): 5491 5492 -4.6023 0.5683 4.7920 5.3763 5.6421 12.2839 14.0805 14.2389 5493 14.7189 5494 5495 k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev): 5496 5497 -2.6720 -1.5294 2.7461 3.8884 7.5804 11.6162 14.0536 16.0388 5498 16.4856 5499 5500 k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev): 5501 5502 -4.0861 -0.7140 4.2332 5.4784 8.1245 10.5444 13.2082 14.0750 5503 15.7918 5504 5505 k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev): 5506 5507 -4.6342 0.7322 4.4744 5.4710 5.7473 12.1800 14.0213 14.4421 5508 14.5411 5509 5510 k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev): 5511 5512 -4.5318 -1.0104 7.2779 7.4303 9.0723 9.7049 10.0044 10.6826 5513 17.8499 5514 5515 k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev): 5516 5517 -2.8080 -2.0787 3.2705 6.2609 6.7351 11.5336 12.7580 15.3577 5518 16.7558 5519 5520 k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev): 5521 5522 -3.3536 0.0727 2.1299 4.9077 4.9434 11.7126 15.2424 15.4310 5523 17.2949 5524 5525 k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev): 5526 5527 -2.9486 -1.0894 2.6883 3.7698 7.6337 11.4157 13.9838 16.2199 5528 16.3569 5529 5530 k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev): 5531 5532 -2.9458 -1.9018 3.2727 6.0350 6.9338 11.4550 12.6340 15.6355 5533 17.0198 5534 5535 k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev): 5536 5537 -2.8868 -1.9701 3.2180 6.1012 6.9558 11.4327 12.6994 15.6339 5538 16.9256 5539 5540 k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev): 5541 5542 -2.9014 -1.1700 2.7178 3.7539 7.6780 11.3593 14.0666 16.2243 5543 16.4311 5544 5545 k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev): 5546 5547 -4.1075 -0.6670 4.3820 5.2344 8.2627 10.4322 13.1324 14.3428 5548 15.4675 5549 5550 k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev): 5551 5552 -3.3133 -0.0585 2.2118 4.7123 5.1381 11.8342 14.9689 15.5715 5553 17.3485 5554 5555 k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev): 5556 5557 -2.7519 -1.3827 2.5910 3.9078 7.7550 11.3682 14.3716 15.7915 5558 16.5572 5559 5560 k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev): 5561 5562 -3.6343 -1.9231 5.6307 6.7650 7.6644 10.4471 11.3108 12.4122 5563 17.4411 5564 5565 the Fermi energy is 9.6512 ev 5566 5567! total energy = -25.48966272 Ry 5568 estimated scf accuracy < 1.0E-10 Ry 5569 smearing contrib. (-TS) = 0.00001508 Ry 5570 internal energy E=F+TS = -25.48967781 Ry 5571 5572 The total energy is F=E-TS. E is the sum of the following terms: 5573 one-electron contribution = 8.52540256 Ry 5574 hartree contribution = 0.89970037 Ry 5575 xc contribution = -6.42945412 Ry 5576 ewald contribution = -28.48532662 Ry 5577 5578 convergence has been achieved in 4 iterations 5579 5580 Forces acting on atoms (cartesian axes, Ry/au): 5581 5582 atom 1 type 1 force = 0.00025686 0.00029022 0.00024319 5583 atom 2 type 1 force = -0.00025686 -0.00029022 -0.00024319 5584 5585 Total force = 0.000647 Total SCF correction = 0.000001 5586 5587 bfgs converged in 22 scf cycles and 21 bfgs steps 5588 (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr) 5589 5590 End of BFGS Geometry Optimization 5591 5592 Final energy = -25.4896627227 Ry 5593 5594 File ./pwscf.bfgs deleted, as requested 5595Begin final coordinates 5596 5597ATOMIC_POSITIONS (alat) 5598As 0.4874882048 0.3150208300 0.2055507857 5599As -0.4874882048 -0.3150208300 -0.2055507857 5600End final coordinates 5601 5602 5603 5604 Writing output data file ./pwscf.save/ 5605 5606 init_run : 0.24s CPU 0.25s WALL ( 1 calls) 5607 electrons : 62.42s CPU 64.43s WALL ( 22 calls) 5608 update_pot : 0.41s CPU 0.44s WALL ( 21 calls) 5609 forces : 0.63s CPU 0.67s WALL ( 22 calls) 5610 5611 Called by init_run: 5612 wfcinit : 0.16s CPU 0.16s WALL ( 1 calls) 5613 potinit : 0.01s CPU 0.01s WALL ( 1 calls) 5614 hinit0 : 0.06s CPU 0.07s WALL ( 1 calls) 5615 5616 Called by electrons: 5617 c_bands : 53.86s CPU 55.58s WALL ( 104 calls) 5618 sum_band : 8.13s CPU 8.42s WALL ( 104 calls) 5619 v_of_rho : 0.32s CPU 0.35s WALL ( 120 calls) 5620 mix_rho : 0.09s CPU 0.08s WALL ( 104 calls) 5621 5622 Called by c_bands: 5623 init_us_2 : 1.41s CPU 1.52s WALL ( 7392 calls) 5624 cegterg : 52.60s CPU 54.33s WALL ( 3328 calls) 5625 5626 Called by *egterg: 5627 cdiaghg : 2.38s CPU 2.56s WALL ( 13619 calls) 5628 h_psi : 44.32s CPU 45.59s WALL ( 14515 calls) 5629 g_psi : 0.62s CPU 0.77s WALL ( 11155 calls) 5630 5631 Called by h_psi: 5632 h_psi:calbec : 0.93s CPU 0.94s WALL ( 14515 calls) 5633 vloc_psi : 42.44s CPU 43.74s WALL ( 14515 calls) 5634 add_vuspsi : 0.57s CPU 0.59s WALL ( 14515 calls) 5635 5636 General routines 5637 calbec : 1.04s CPU 1.08s WALL ( 17331 calls) 5638 fft : 0.07s CPU 0.08s WALL ( 409 calls) 5639 ffts : 0.02s CPU 0.02s WALL ( 104 calls) 5640 fftw : 41.76s CPU 43.07s WALL ( 213538 calls) 5641 5642 Parallel routines 5643 5644 PWSCF : 1m 4.02s CPU 1m 6.11s WALL 5645 5646 5647 This run was terminated on: 11:22: 7 12Nov2020 5648 5649=------------------------------------------------------------------------------= 5650 JOB DONE. 5651=------------------------------------------------------------------------------= 5652