1TACC: Starting up job 694579 2TACC: Starting parallel tasks... 3 4 Program PHONON v.6.5 starts on 25Mar2020 at 1:14:44 5 6 This program is part of the open-source Quantum ESPRESSO suite 7 for quantum simulation of materials; please cite 8 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); 9 "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 10 URL http://www.quantum-espresso.org", 11 in publications or presentations arising from this work. More details at 12 http://www.quantum-espresso.org/quote 13 14 Parallel version (MPI), running on 1 processors 15 16 MPI processes distributed on 1 nodes 17 Fft bands division: nmany = 1 18 19 Reading xml data from directory: 20 21 ./sic.save/ 22 23 IMPORTANT: XC functional enforced from input : 24 Exchange-correlation= PBE 25 ( 1 4 3 4 0 0 0) 26 Any further DFT definition will be discarded 27 Please, verify this is what you really want 28 29 file Si.pbe-nl-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized 30 file C.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized 31 32 G-vector sticks info 33 -------------------- 34 sticks: dense smooth PW G-vecs: dense smooth PW 35 Sum 283 283 91 3119 3119 609 36 37 38 Check: negative core charge= -0.000277 39 Reading collected, re-writing distributed wavefunctions 40 41 42 Dynamical matrices for ( 3, 3, 3) uniform grid of q-points 43 ( 4 q-points): 44 N xq(1) xq(2) xq(3) 45 1 0.000000000 0.000000000 0.000000000 46 2 -0.333333333 0.333333333 -0.333333333 47 3 0.000000000 0.666666667 0.000000000 48 4 0.666666667 -0.000000000 0.666666667 49 50 Calculation of q = 0.0000000 0.0000000 0.0000000 51 52 -- 53 54 bravais-lattice index = 2 55 lattice parameter (alat) = 8.2370 a.u. 56 unit-cell volume = 139.7163 (a.u.)^3 57 number of atoms/cell = 2 58 number of atomic types = 2 59 kinetic-energy cut-off = 30.0000 Ry 60 charge density cut-off = 120.0000 Ry 61 convergence threshold = 1.0E-14 62 beta = 0.7000 63 number of iterations used = 4 64 Exchange-correlation= PBE 65 ( 1 4 3 4 0 0 0) 66 67 68 celldm(1)= 8.23700 celldm(2)= 0.00000 celldm(3)= 0.00000 69 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 70 71 crystal axes: (cart. coord. in units of alat) 72 a(1) = ( -0.5000 0.0000 0.5000 ) 73 a(2) = ( 0.0000 0.5000 0.5000 ) 74 a(3) = ( -0.5000 0.5000 0.0000 ) 75 76 reciprocal axes: (cart. coord. in units 2 pi/alat) 77 b(1) = ( -1.0000 -1.0000 1.0000 ) 78 b(2) = ( 1.0000 1.0000 1.0000 ) 79 b(3) = ( -1.0000 1.0000 -1.0000 ) 80 81 82 Atoms inside the unit cell: 83 84 Cartesian axes 85 86 site n. atom mass positions (alat units) 87 1 Si 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 ) 88 2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 ) 89 90 Computing dynamical matrix for 91 q = ( 0.0000000 0.0000000 0.0000000 ) 92 93 25 Sym.Ops. (with q -> -q+G ) 94 95 96 G cutoff = 206.2337 ( 3119 G-vectors) FFT grid: ( 24, 24, 24) 97 number of k points= 8 98 99 PseudoPot. # 1 for Si read from file: 100 ../../pseudo/Si.pbe-nl-kjpaw_psl.1.0.0.UPF 101 MD5 check sum: 3686bff6734aab787fb18a3c8374d51f 102 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 103 Generated using "atomic" code by A. Dal Corso v.6.3 104 Shape of augmentation charge: PSQ 105 Using radial grid of 1141 points, 4 beta functions with: 106 l(1) = 0 107 l(2) = 0 108 l(3) = 1 109 l(4) = 1 110 Q(r) pseudized with 0 coefficients 111 112 113 PseudoPot. # 2 for C read from file: 114 ../../pseudo/C.pbe-n-kjpaw_psl.1.0.0.UPF 115 MD5 check sum: 5f16ad9a65e90284d1d834d4ab3b0f7d 116 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 117 Generated using "atomic" code by A. Dal Corso v.6.3 118 Shape of augmentation charge: PSQ 119 Using radial grid of 1073 points, 4 beta functions with: 120 l(1) = 0 121 l(2) = 0 122 l(3) = 1 123 l(4) = 1 124 Q(r) pseudized with 0 coefficients 125 126 127 Mode symmetry, T_d (-43m) point group: 128 129 130 Electric field: 131 Dielectric constant 132 Born effective charges in two ways 133 134 135 Atomic displacements: 136 There are 2 irreducible representations 137 138 Representation 1 3 modes -T_2 G_15 P_4 To be done 139 140 Representation 2 3 modes -T_2 G_15 P_4 To be done 141 142 143 144 Alpha used in Ewald sum = 1.3000 145 PHONON : 0.97s CPU 1.03s WALL 146 147 148 Electric Fields Calculation 149 150 iter # 1 total cpu time : 2.2 secs av.it.: 6.0 151 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.397E-07 152 153 iter # 2 total cpu time : 3.3 secs av.it.: 9.6 154 thresh= 3.738E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.173E-09 155 156 iter # 3 total cpu time : 4.3 secs av.it.: 9.2 157 thresh= 7.193E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.996E-10 158 159 iter # 4 total cpu time : 5.4 secs av.it.: 9.2 160 thresh= 2.235E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.298E-12 161 162 iter # 5 total cpu time : 6.4 secs av.it.: 9.5 163 thresh= 1.816E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.270E-14 164 165 iter # 6 total cpu time : 7.4 secs av.it.: 9.5 166 thresh= 1.507E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.766E-16 167 168 End of electric fields calculation 169 170 Dielectric constant in cartesian axis 171 172 ( 9.434442877 -0.000000000 0.000000000 ) 173 ( 0.000000000 9.434442877 0.000000000 ) 174 ( 0.000000000 0.000000000 9.434442877 ) 175 176 Effective charges (d Force / dE) in cartesian axis 177 178 atom 1 Si 179 Ex ( 2.42809 -0.00000 0.00000 ) 180 Ey ( -0.00000 2.42809 0.00000 ) 181 Ez ( 0.00000 -0.00000 2.42809 ) 182 atom 2 C 183 Ex ( -3.44488 0.00000 -0.00000 ) 184 Ey ( 0.00000 -3.44488 -0.00000 ) 185 Ez ( 0.00000 0.00000 -3.44488 ) 186 187 188 Representation # 1 modes # 1 2 3 189 190 Self-consistent Calculation 191 192 iter # 1 total cpu time : 8.6 secs av.it.: 6.2 193 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.096E-07 194 195 iter # 2 total cpu time : 9.6 secs av.it.: 9.8 196 thresh= 8.998E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.879E-08 197 198 iter # 3 total cpu time : 10.7 secs av.it.: 9.7 199 thresh= 1.371E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.351E-09 200 201 iter # 4 total cpu time : 11.7 secs av.it.: 9.0 202 thresh= 3.675E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.557E-12 203 204 iter # 5 total cpu time : 12.8 secs av.it.: 8.5 205 thresh= 2.925E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.392E-14 206 207 iter # 6 total cpu time : 13.8 secs av.it.: 8.9 208 thresh= 1.842E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.245E-16 209 210 End of self-consistent calculation 211 212 Convergence has been achieved 213 214 215 Representation # 2 modes # 4 5 6 216 217 Self-consistent Calculation 218 219 iter # 1 total cpu time : 14.9 secs av.it.: 5.0 220 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.911E-08 221 222 iter # 2 total cpu time : 15.9 secs av.it.: 9.4 223 thresh= 2.985E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.223E-09 224 225 iter # 3 total cpu time : 16.9 secs av.it.: 9.2 226 thresh= 8.499E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.510E-11 227 228 iter # 4 total cpu time : 18.0 secs av.it.: 9.8 229 thresh= 5.010E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.058E-13 230 231 iter # 5 total cpu time : 19.0 secs av.it.: 9.8 232 thresh= 9.517E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.021E-14 233 234 iter # 6 total cpu time : 20.1 secs av.it.: 9.1 235 thresh= 1.010E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.159E-16 236 237 End of self-consistent calculation 238 239 Convergence has been achieved 240 241 Number of q in the star = 1 242 List of q in the star: 243 1 0.000000000 0.000000000 0.000000000 244 245 Dielectric constant in cartesian axis 246 247 ( 9.434442877 -0.000000000 0.000000000 ) 248 ( 0.000000000 9.434442877 0.000000000 ) 249 ( 0.000000000 0.000000000 9.434442877 ) 250 251 Effective charges (d Force / dE) in cartesian axis 252 253 atom 1 Si 254 Ex ( 2.42809 -0.00000 0.00000 ) 255 Ey ( -0.00000 2.42809 0.00000 ) 256 Ez ( 0.00000 -0.00000 2.42809 ) 257 atom 2 C 258 Ex ( -3.44488 0.00000 -0.00000 ) 259 Ey ( 0.00000 -3.44488 -0.00000 ) 260 Ez ( 0.00000 0.00000 -3.44488 ) 261 262 Effective charges (d P / du) in cartesian axis 263 264 atom 1 Si 265 Px ( 2.42807 -0.00000 -0.00000 ) 266 Py ( -0.00000 2.42807 0.00000 ) 267 Pz ( -0.00000 0.00000 2.42807 ) 268 atom 2 C 269 Px ( -3.44498 -0.00000 0.00000 ) 270 Py ( -0.00000 -3.44498 0.00000 ) 271 Pz ( 0.00000 0.00000 -3.44498 ) 272 273 Diagonalizing the dynamical matrix 274 275 q = ( 0.000000000 0.000000000 0.000000000 ) 276 277 ************************************************************************** 278 freq ( 1) = -1.961786 [THz] = -65.438145 [cm-1] 279 freq ( 2) = -1.961786 [THz] = -65.438145 [cm-1] 280 freq ( 3) = -1.961786 [THz] = -65.438145 [cm-1] 281 freq ( 4) = 23.704700 [THz] = 790.703690 [cm-1] 282 freq ( 5) = 23.704700 [THz] = 790.703690 [cm-1] 283 freq ( 6) = 23.704700 [THz] = 790.703690 [cm-1] 284 ************************************************************************** 285 286 Mode symmetry, T_d (-43m) point group: 287 288 freq ( 1 - 3) = -65.4 [cm-1] --> T_2 G_15 P_4 I+R 289 freq ( 4 - 6) = 790.7 [cm-1] --> T_2 G_15 P_4 I+R 290 291 Calculation of q = -0.3333333 0.3333333 -0.3333333 292 293 Subspace diagonalization in iterative solution of the eigenvalue problem: 294 a serial algorithm will be used 295 296 297 G-vector sticks info 298 -------------------- 299 sticks: dense smooth PW G-vecs: dense smooth PW 300 Sum 283 283 109 3119 3119 725 301 302 303 Title: 304 -- 305 306 307 bravais-lattice index = 2 308 lattice parameter (alat) = 8.2370 a.u. 309 unit-cell volume = 139.7163 (a.u.)^3 310 number of atoms/cell = 2 311 number of atomic types = 2 312 number of electrons = 8.00 313 number of Kohn-Sham states= 4 314 kinetic-energy cutoff = 30.0000 Ry 315 charge density cutoff = 120.0000 Ry 316 Exchange-correlation= PBE 317 ( 1 4 3 4 0 0 0) 318 319 celldm(1)= 8.237000 celldm(2)= 0.000000 celldm(3)= 0.000000 320 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 321 322 crystal axes: (cart. coord. in units of alat) 323 a(1) = ( -0.500000 0.000000 0.500000 ) 324 a(2) = ( 0.000000 0.500000 0.500000 ) 325 a(3) = ( -0.500000 0.500000 0.000000 ) 326 327 reciprocal axes: (cart. coord. in units 2 pi/alat) 328 b(1) = ( -1.000000 -1.000000 1.000000 ) 329 b(2) = ( 1.000000 1.000000 1.000000 ) 330 b(3) = ( -1.000000 1.000000 -1.000000 ) 331 332 333 PseudoPot. # 1 for Si read from file: 334 ../../pseudo/Si.pbe-nl-kjpaw_psl.1.0.0.UPF 335 MD5 check sum: 3686bff6734aab787fb18a3c8374d51f 336 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 337 Generated using "atomic" code by A. Dal Corso v.6.3 338 Shape of augmentation charge: PSQ 339 Using radial grid of 1141 points, 4 beta functions with: 340 l(1) = 0 341 l(2) = 0 342 l(3) = 1 343 l(4) = 1 344 Q(r) pseudized with 0 coefficients 345 346 347 PseudoPot. # 2 for C read from file: 348 ../../pseudo/C.pbe-n-kjpaw_psl.1.0.0.UPF 349 MD5 check sum: 5f16ad9a65e90284d1d834d4ab3b0f7d 350 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 351 Generated using "atomic" code by A. Dal Corso v.6.3 352 Shape of augmentation charge: PSQ 353 Using radial grid of 1073 points, 4 beta functions with: 354 l(1) = 0 355 l(2) = 0 356 l(3) = 1 357 l(4) = 1 358 Q(r) pseudized with 0 coefficients 359 360 361 atomic species valence mass pseudopotential 362 Si 4.00 28.08550 Si( 1.00) 363 C 4.00 12.01078 C ( 1.00) 364 365 24 Sym. Ops. (no inversion) found 366 367 368 369 Cartesian axes 370 371 site n. atom positions (alat units) 372 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 373 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) 374 375 number of k points= 40 376 cart. coord. in units 2pi/alat 377 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 378 k( 2) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0000000 379 k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 380 k( 4) = ( -0.5833333 0.5833333 -0.5833333), wk = 0.0000000 381 k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0312500 382 k( 6) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0000000 383 k( 7) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0937500 384 k( 8) = ( -0.3333333 0.8333333 -0.3333333), wk = 0.0000000 385 k( 9) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0937500 386 k( 10) = ( 0.4166667 0.0833333 0.4166667), wk = 0.0000000 387 k( 11) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0937500 388 k( 12) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0000000 389 k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0937500 390 k( 14) = ( -0.3333333 -0.6666667 -0.3333333), wk = 0.0000000 391 k( 15) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.1875000 392 k( 16) = ( -0.8333333 -0.6666667 -0.3333333), wk = 0.0000000 393 k( 17) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0937500 394 k( 18) = ( -0.0833333 0.5833333 -0.0833333), wk = 0.0000000 395 k( 19) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 396 k( 20) = ( -0.0833333 0.0833333 -0.0833333), wk = 0.0000000 397 k( 21) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0937500 398 k( 22) = ( -0.5833333 0.5833333 -0.0833333), wk = 0.0000000 399 k( 23) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0937500 400 k( 24) = ( -0.8333333 -0.1666667 -0.8333333), wk = 0.0000000 401 k( 25) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0937500 402 k( 26) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0000000 403 k( 27) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.1875000 404 k( 28) = ( -0.5833333 -0.4166667 -1.0833333), wk = 0.0000000 405 k( 29) = ( -0.7500000 -0.2500000 -0.7500000), wk = 0.0937500 406 k( 30) = ( -1.0833333 0.0833333 -1.0833333), wk = 0.0000000 407 k( 31) = ( -0.7500000 0.2500000 -0.7500000), wk = 0.0937500 408 k( 32) = ( -1.0833333 0.5833333 -1.0833333), wk = 0.0000000 409 k( 33) = ( 0.7500000 -0.2500000 -0.7500000), wk = 0.1875000 410 k( 34) = ( 0.4166667 0.0833333 -1.0833333), wk = 0.0000000 411 k( 35) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0937500 412 k( 36) = ( 0.4166667 0.5833333 0.4166667), wk = 0.0000000 413 k( 37) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.1875000 414 k( 38) = ( -0.3333333 -0.1666667 -0.8333333), wk = 0.0000000 415 k( 39) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0937500 416 k( 40) = ( -0.8333333 0.3333333 -0.8333333), wk = 0.0000000 417 418 Dense grid: 3119 G-vectors FFT dimensions: ( 24, 24, 24) 419 420 Estimated max dynamical RAM per process > 4.16 MB 421 422 Check: negative core charge= -0.000277 423 424 The potential is recalculated from file : 425 ./_ph0/sic.q_2/sic.save/charge-density 426 427 Starting wfcs are 8 atomic wfcs 428 Checking if some PAW data can be deallocated... 429 430 Band Structure Calculation 431 Davidson diagonalization with overlap 432 433 ethr = 1.25E-10, avg # of iterations = 10.9 434 435 total cpu time spent up to now is 0.5 secs 436 437 End of band structure calculation 438 439 k = 0.0000 0.0000 0.0000 ( 387 PWs) bands (ev): 440 441 -5.9130 9.5521 9.5521 9.5521 442 443 k =-0.3333 0.3333-0.3333 ( 389 PWs) bands (ev): 444 445 -3.8461 3.3283 8.6945 8.6945 446 447 k =-0.2500 0.2500-0.2500 ( 380 PWs) bands (ev): 448 449 -4.7169 5.2199 8.9384 8.9384 450 451 k =-0.5833 0.5833-0.5833 ( 386 PWs) bands (ev): 452 453 -2.8867 1.7235 8.5377 8.5377 454 455 k = 0.5000-0.5000 0.5000 ( 392 PWs) bands (ev): 456 457 -2.3426 0.9586 8.4811 8.4811 458 459 k = 0.1667-0.1667 0.1667 ( 380 PWs) bands (ev): 460 461 -5.3736 7.1580 9.2151 9.2151 462 463 k = 0.0000 0.5000 0.0000 ( 375 PWs) bands (ev): 464 465 -4.3146 6.1762 7.5982 7.5982 466 467 k =-0.3333 0.8333-0.3333 ( 388 PWs) bands (ev): 468 469 -1.5003 1.8708 5.0141 7.4629 470 471 k = 0.7500-0.2500 0.7500 ( 390 PWs) bands (ev): 472 473 -1.9592 2.4377 5.5549 7.2157 474 475 k = 0.4167 0.0833 0.4167 ( 391 PWs) bands (ev): 476 477 -3.7068 4.1474 6.4659 8.8007 478 479 k = 0.5000 0.0000 0.5000 ( 399 PWs) bands (ev): 480 481 -2.8866 3.5608 5.1692 8.3481 482 483 k = 0.1667 0.3333 0.1667 ( 382 PWs) bands (ev): 484 485 -4.8443 5.8941 8.5436 8.8687 486 487 k = 0.0000-1.0000 0.0000 ( 388 PWs) bands (ev): 488 489 -0.8872 1.7005 6.3292 6.3292 490 491 k =-0.3333-0.6667-0.3333 ( 385 PWs) bands (ev): 492 493 -2.2002 1.7271 6.7462 7.7765 494 495 k =-0.5000-1.0000 0.0000 ( 396 PWs) bands (ev): 496 497 -0.6547 2.4700 4.5239 4.8147 498 499 k =-0.8333-0.6667-0.3333 ( 390 PWs) bands (ev): 500 501 -2.4539 2.7581 6.0858 7.3162 502 503 k = 0.2500 0.2500 0.2500 ( 380 PWs) bands (ev): 504 505 -4.7169 5.2199 8.9384 8.9384 506 507 k =-0.0833 0.5833-0.0833 ( 390 PWs) bands (ev): 508 509 -3.6790 5.0506 7.0870 7.2828 510 511 k = 0.2500-0.2500 0.2500 ( 380 PWs) bands (ev): 512 513 -4.7169 5.2199 8.9384 8.9384 514 515 k =-0.0833 0.0833-0.0833 ( 375 PWs) bands (ev): 516 517 -5.7772 8.8189 9.4594 9.4594 518 519 k =-0.2500 0.2500 0.2500 ( 380 PWs) bands (ev): 520 521 -4.7169 5.2199 8.9384 8.9384 522 523 k =-0.5833 0.5833-0.0833 ( 393 PWs) bands (ev): 524 525 -2.0014 2.5265 4.7900 7.8626 526 527 k =-0.5000-0.5000-0.5000 ( 392 PWs) bands (ev): 528 529 -2.3426 0.9586 8.4811 8.4811 530 531 k =-0.8333-0.1667-0.8333 ( 392 PWs) bands (ev): 532 533 -1.5788 2.6503 5.1659 6.7425 534 535 k = 0.5000 0.0000 0.0000 ( 375 PWs) bands (ev): 536 537 -4.3146 6.1762 7.5982 7.5982 538 539 k = 0.1667 0.3333-0.3333 ( 379 PWs) bands (ev): 540 541 -4.3318 4.6280 7.9810 9.0443 542 543 k =-0.2500-0.7500-0.7500 ( 390 PWs) bands (ev): 544 545 -1.9592 2.4377 5.5549 7.2157 546 547 k =-0.5833-0.4167-1.0833 ( 389 PWs) bands (ev): 548 549 -2.7756 3.2396 5.5952 7.9647 550 551 k =-0.7500-0.2500-0.7500 ( 390 PWs) bands (ev): 552 553 -1.9592 2.4377 5.5549 7.2157 554 555 k =-1.0833 0.0833-1.0833 ( 391 PWs) bands (ev): 556 557 -1.1308 2.0665 5.8442 6.4348 558 559 k =-0.7500 0.2500-0.7500 ( 390 PWs) bands (ev): 560 561 -1.9592 2.4377 5.5549 7.2157 562 563 k =-1.0833 0.5833-1.0833 ( 382 PWs) bands (ev): 564 565 -4.7088 6.4313 8.0451 8.1622 566 567 k = 0.7500-0.2500-0.7500 ( 390 PWs) bands (ev): 568 569 -1.9592 2.4377 5.5549 7.2157 570 571 k = 0.4167 0.0833-1.0833 ( 390 PWs) bands (ev): 572 573 -0.8659 2.4121 4.3769 5.5796 574 575 k = 0.7500 0.2500 0.7500 ( 390 PWs) bands (ev): 576 577 -1.9592 2.4377 5.5549 7.2157 578 579 k = 0.4167 0.5833 0.4167 ( 389 PWs) bands (ev): 580 581 -2.3135 1.1649 7.9374 8.2728 582 583 k = 0.0000-0.5000-0.5000 ( 399 PWs) bands (ev): 584 585 -2.8866 3.5608 5.1692 8.3481 586 587 k =-0.3333-0.1667-0.8333 ( 391 PWs) bands (ev): 588 589 -1.3758 2.3393 4.7856 6.6287 590 591 k =-0.5000 0.0000-0.5000 ( 399 PWs) bands (ev): 592 593 -2.8866 3.5608 5.1692 8.3481 594 595 k =-0.8333 0.3333-0.8333 ( 390 PWs) bands (ev): 596 597 -2.8471 3.6926 6.3075 7.1538 598 599 highest occupied level (ev): 9.5521 600 601 Writing output data file ./_ph0/sic.q_2/sic.save/ 602 603 -- 604 605 bravais-lattice index = 2 606 lattice parameter (alat) = 8.2370 a.u. 607 unit-cell volume = 139.7163 (a.u.)^3 608 number of atoms/cell = 2 609 number of atomic types = 2 610 kinetic-energy cut-off = 30.0000 Ry 611 charge density cut-off = 120.0000 Ry 612 convergence threshold = 1.0E-14 613 beta = 0.7000 614 number of iterations used = 4 615 Exchange-correlation= PBE 616 ( 1 4 3 4 0 0 0) 617 618 619 celldm(1)= 8.23700 celldm(2)= 0.00000 celldm(3)= 0.00000 620 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 621 622 crystal axes: (cart. coord. in units of alat) 623 a(1) = ( -0.5000 0.0000 0.5000 ) 624 a(2) = ( 0.0000 0.5000 0.5000 ) 625 a(3) = ( -0.5000 0.5000 0.0000 ) 626 627 reciprocal axes: (cart. coord. in units 2 pi/alat) 628 b(1) = ( -1.0000 -1.0000 1.0000 ) 629 b(2) = ( 1.0000 1.0000 1.0000 ) 630 b(3) = ( -1.0000 1.0000 -1.0000 ) 631 632 633 Atoms inside the unit cell: 634 635 Cartesian axes 636 637 site n. atom mass positions (alat units) 638 1 Si 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 ) 639 2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 ) 640 641 Computing dynamical matrix for 642 q = ( -0.3333333 0.3333333 -0.3333333 ) 643 644 6 Sym.Ops. (no q -> -q+G ) 645 646 647 G cutoff = 206.2337 ( 3119 G-vectors) FFT grid: ( 24, 24, 24) 648 number of k points= 40 649 650 PseudoPot. # 1 for Si read from file: 651 ../../pseudo/Si.pbe-nl-kjpaw_psl.1.0.0.UPF 652 MD5 check sum: 3686bff6734aab787fb18a3c8374d51f 653 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 654 Generated using "atomic" code by A. Dal Corso v.6.3 655 Shape of augmentation charge: PSQ 656 Using radial grid of 1141 points, 4 beta functions with: 657 l(1) = 0 658 l(2) = 0 659 l(3) = 1 660 l(4) = 1 661 Q(r) pseudized with 0 coefficients 662 663 664 PseudoPot. # 2 for C read from file: 665 ../../pseudo/C.pbe-n-kjpaw_psl.1.0.0.UPF 666 MD5 check sum: 5f16ad9a65e90284d1d834d4ab3b0f7d 667 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 668 Generated using "atomic" code by A. Dal Corso v.6.3 669 Shape of augmentation charge: PSQ 670 Using radial grid of 1073 points, 4 beta functions with: 671 l(1) = 0 672 l(2) = 0 673 l(3) = 1 674 l(4) = 1 675 Q(r) pseudized with 0 coefficients 676 677 678 Mode symmetry, C_3v (3m) point group: 679 680 681 Atomic displacements: 682 There are 4 irreducible representations 683 684 Representation 1 1 modes -A_1 L_1 To be done 685 686 Representation 2 1 modes -A_1 L_1 To be done 687 688 Representation 3 2 modes -E L_3 To be done 689 690 Representation 4 2 modes -E L_3 To be done 691 692 693 694 Alpha used in Ewald sum = 1.3000 695 PHONON : 20.42s CPU 20.88s WALL 696 697 698 699 Representation # 1 mode # 1 700 701 Self-consistent Calculation 702 703 iter # 1 total cpu time : 21.3 secs av.it.: 6.0 704 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.890E-04 705 706 iter # 2 total cpu time : 21.7 secs av.it.: 8.2 707 thresh= 1.972E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.419E-03 708 709 iter # 3 total cpu time : 22.1 secs av.it.: 7.3 710 thresh= 3.767E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.234E-07 711 712 iter # 4 total cpu time : 22.5 secs av.it.: 8.6 713 thresh= 5.687E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.426E-08 714 715 iter # 5 total cpu time : 22.9 secs av.it.: 8.6 716 thresh= 2.329E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.719E-09 717 718 iter # 6 total cpu time : 23.3 secs av.it.: 8.4 719 thresh= 4.146E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.051E-11 720 721 iter # 7 total cpu time : 23.7 secs av.it.: 8.2 722 thresh= 4.529E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.387E-13 723 724 iter # 8 total cpu time : 24.1 secs av.it.: 8.5 725 thresh= 9.158E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.173E-13 726 727 iter # 9 total cpu time : 24.5 secs av.it.: 8.5 728 thresh= 5.633E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.829E-13 729 730 iter # 10 total cpu time : 25.0 secs av.it.: 7.5 731 thresh= 5.319E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.064E-15 732 733 End of self-consistent calculation 734 735 Convergence has been achieved 736 737 738 Representation # 2 mode # 2 739 740 Self-consistent Calculation 741 742 iter # 1 total cpu time : 25.4 secs av.it.: 6.4 743 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.718E-04 744 745 iter # 2 total cpu time : 25.8 secs av.it.: 8.0 746 thresh= 2.953E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.196E-03 747 748 iter # 3 total cpu time : 26.2 secs av.it.: 7.3 749 thresh= 5.653E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.070E-06 750 751 iter # 4 total cpu time : 26.6 secs av.it.: 8.5 752 thresh= 1.439E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.368E-07 753 754 iter # 5 total cpu time : 27.0 secs av.it.: 8.2 755 thresh= 4.866E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.219E-09 756 757 iter # 6 total cpu time : 27.4 secs av.it.: 8.1 758 thresh= 9.066E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.187E-11 759 760 iter # 7 total cpu time : 27.8 secs av.it.: 8.3 761 thresh= 7.202E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.886E-11 762 763 iter # 8 total cpu time : 28.2 secs av.it.: 7.7 764 thresh= 6.234E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.657E-12 765 766 iter # 9 total cpu time : 28.6 secs av.it.: 7.6 767 thresh= 2.158E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.735E-13 768 769 iter # 10 total cpu time : 29.0 secs av.it.: 8.6 770 thresh= 5.230E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.415E-14 771 772 iter # 11 total cpu time : 29.4 secs av.it.: 8.5 773 thresh= 2.723E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.146E-15 774 775 End of self-consistent calculation 776 777 Convergence has been achieved 778 779 780 Representation # 3 modes # 3 4 781 782 Self-consistent Calculation 783 784 iter # 1 total cpu time : 30.2 secs av.it.: 6.2 785 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.230E-06 786 787 iter # 2 total cpu time : 31.1 secs av.it.: 9.6 788 thresh= 1.493E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.281E-08 789 790 iter # 3 total cpu time : 31.9 secs av.it.: 9.3 791 thresh= 2.506E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.597E-09 792 793 iter # 4 total cpu time : 32.7 secs av.it.: 8.3 794 thresh= 5.998E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.064E-11 795 796 iter # 5 total cpu time : 33.5 secs av.it.: 8.1 797 thresh= 4.544E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.861E-13 798 799 iter # 6 total cpu time : 34.3 secs av.it.: 8.4 800 thresh= 4.313E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.138E-16 801 802 End of self-consistent calculation 803 804 Convergence has been achieved 805 806 807 Representation # 4 modes # 5 6 808 809 Self-consistent Calculation 810 811 iter # 1 total cpu time : 35.1 secs av.it.: 5.0 812 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.368E-07 813 814 iter # 2 total cpu time : 35.9 secs av.it.: 8.8 815 thresh= 4.867E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.715E-08 816 817 iter # 3 total cpu time : 36.7 secs av.it.: 8.8 818 thresh= 1.310E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.401E-10 819 820 iter # 4 total cpu time : 37.5 secs av.it.: 8.9 821 thresh= 2.098E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.826E-12 822 823 iter # 5 total cpu time : 38.3 secs av.it.: 9.1 824 thresh= 1.681E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.014E-14 825 826 iter # 6 total cpu time : 39.2 secs av.it.: 8.8 827 thresh= 1.736E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.201E-16 828 829 End of self-consistent calculation 830 831 Convergence has been achieved 832 833 Number of q in the star = 4 834 List of q in the star: 835 1 -0.333333333 0.333333333 -0.333333333 836 2 0.333333333 0.333333333 0.333333333 837 3 0.333333333 -0.333333333 -0.333333333 838 4 -0.333333333 -0.333333333 0.333333333 839 In addition there is the -q list: 840 1 0.333333333 -0.333333333 0.333333333 841 2 -0.333333333 -0.333333333 -0.333333333 842 3 -0.333333333 0.333333333 0.333333333 843 4 0.333333333 0.333333333 -0.333333333 844 845 Diagonalizing the dynamical matrix 846 847 q = ( -0.333333333 0.333333333 -0.333333333 ) 848 849 ************************************************************************** 850 freq ( 1) = 6.502239 [THz] = 216.891337 [cm-1] 851 freq ( 2) = 6.502239 [THz] = 216.891337 [cm-1] 852 freq ( 3) = 14.800977 [THz] = 493.707446 [cm-1] 853 freq ( 4) = 22.822101 [THz] = 761.263351 [cm-1] 854 freq ( 5) = 22.822101 [THz] = 761.263351 [cm-1] 855 freq ( 6) = 25.987011 [THz] = 866.833375 [cm-1] 856 ************************************************************************** 857 858 Mode symmetry, C_3v (3m) point group: 859 860 freq ( 1 - 2) = 216.9 [cm-1] --> E L_3 861 freq ( 3 - 3) = 493.7 [cm-1] --> A_1 L_1 862 freq ( 4 - 5) = 761.3 [cm-1] --> E L_3 863 freq ( 6 - 6) = 866.8 [cm-1] --> A_1 L_1 864 865 Calculation of q = 0.0000000 0.6666667 0.0000000 866 867 G-vector sticks info 868 -------------------- 869 sticks: dense smooth PW G-vecs: dense smooth PW 870 Sum 283 283 109 3119 3119 725 871 872 873 Title: 874 -- 875 876 877 bravais-lattice index = 2 878 lattice parameter (alat) = 8.2370 a.u. 879 unit-cell volume = 139.7163 (a.u.)^3 880 number of atoms/cell = 2 881 number of atomic types = 2 882 number of electrons = 8.00 883 number of Kohn-Sham states= 4 884 kinetic-energy cutoff = 30.0000 Ry 885 charge density cutoff = 120.0000 Ry 886 Exchange-correlation= PBE 887 ( 1 4 3 4 0 0 0) 888 889 celldm(1)= 8.237000 celldm(2)= 0.000000 celldm(3)= 0.000000 890 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 891 892 crystal axes: (cart. coord. in units of alat) 893 a(1) = ( -0.500000 0.000000 0.500000 ) 894 a(2) = ( 0.000000 0.500000 0.500000 ) 895 a(3) = ( -0.500000 0.500000 0.000000 ) 896 897 reciprocal axes: (cart. coord. in units 2 pi/alat) 898 b(1) = ( -1.000000 -1.000000 1.000000 ) 899 b(2) = ( 1.000000 1.000000 1.000000 ) 900 b(3) = ( -1.000000 1.000000 -1.000000 ) 901 902 903 PseudoPot. # 1 for Si read from file: 904 ../../pseudo/Si.pbe-nl-kjpaw_psl.1.0.0.UPF 905 MD5 check sum: 3686bff6734aab787fb18a3c8374d51f 906 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 907 Generated using "atomic" code by A. Dal Corso v.6.3 908 Shape of augmentation charge: PSQ 909 Using radial grid of 1141 points, 4 beta functions with: 910 l(1) = 0 911 l(2) = 0 912 l(3) = 1 913 l(4) = 1 914 Q(r) pseudized with 0 coefficients 915 916 917 PseudoPot. # 2 for C read from file: 918 ../../pseudo/C.pbe-n-kjpaw_psl.1.0.0.UPF 919 MD5 check sum: 5f16ad9a65e90284d1d834d4ab3b0f7d 920 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 921 Generated using "atomic" code by A. Dal Corso v.6.3 922 Shape of augmentation charge: PSQ 923 Using radial grid of 1073 points, 4 beta functions with: 924 l(1) = 0 925 l(2) = 0 926 l(3) = 1 927 l(4) = 1 928 Q(r) pseudized with 0 coefficients 929 930 931 atomic species valence mass pseudopotential 932 Si 4.00 28.08550 Si( 1.00) 933 C 4.00 12.01078 C ( 1.00) 934 935 24 Sym. Ops. (no inversion) found 936 937 938 939 Cartesian axes 940 941 site n. atom positions (alat units) 942 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 943 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) 944 945 number of k points= 52 946 cart. coord. in units 2pi/alat 947 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 948 k( 2) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0000000 949 k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 950 k( 4) = ( -0.2500000 0.9166667 -0.2500000), wk = 0.0000000 951 k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0625000 952 k( 6) = ( 0.5000000 0.1666667 0.5000000), wk = 0.0000000 953 k( 7) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0312500 954 k( 8) = ( 0.0000000 1.1666667 0.0000000), wk = 0.0000000 955 k( 9) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0625000 956 k( 10) = ( 0.7500000 0.4166667 0.7500000), wk = 0.0000000 957 k( 11) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0625000 958 k( 12) = ( 0.5000000 0.6666667 0.5000000), wk = 0.0000000 959 k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0312500 960 k( 14) = ( 0.0000000 -0.3333333 0.0000000), wk = 0.0000000 961 k( 15) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.1250000 962 k( 16) = ( -0.5000000 -0.3333333 0.0000000), wk = 0.0000000 963 k( 17) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 964 k( 18) = ( 0.2500000 0.4166667 -0.2500000), wk = 0.0000000 965 k( 19) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 966 k( 20) = ( 0.2500000 0.4166667 0.2500000), wk = 0.0000000 967 k( 21) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0625000 968 k( 22) = ( -0.2500000 0.9166667 0.2500000), wk = 0.0000000 969 k( 23) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0625000 970 k( 24) = ( -0.5000000 1.1666667 0.5000000), wk = 0.0000000 971 k( 25) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.1250000 972 k( 26) = ( 0.0000000 0.6666667 -0.5000000), wk = 0.0000000 973 k( 27) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 974 k( 28) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0000000 975 k( 29) = ( 0.7500000 -0.7500000 0.2500000), wk = 0.1250000 976 k( 30) = ( 0.7500000 -0.0833333 0.2500000), wk = 0.0000000 977 k( 31) = ( -0.7500000 0.2500000 0.7500000), wk = 0.0625000 978 k( 32) = ( -0.7500000 0.9166667 0.7500000), wk = 0.0000000 979 k( 33) = ( 0.7500000 0.7500000 -0.2500000), wk = 0.1250000 980 k( 34) = ( 0.7500000 1.4166667 -0.2500000), wk = 0.0000000 981 k( 35) = ( -0.7500000 0.2500000 -0.7500000), wk = 0.0625000 982 k( 36) = ( -0.7500000 0.9166667 -0.7500000), wk = 0.0000000 983 k( 37) = ( 0.7500000 -0.2500000 -0.7500000), wk = 0.0625000 984 k( 38) = ( 0.7500000 0.4166667 -0.7500000), wk = 0.0000000 985 k( 39) = ( -0.7500000 0.7500000 -0.2500000), wk = 0.1250000 986 k( 40) = ( -0.7500000 1.4166667 -0.2500000), wk = 0.0000000 987 k( 41) = ( -0.7500000 -0.7500000 0.2500000), wk = 0.1250000 988 k( 42) = ( -0.7500000 -0.0833333 0.2500000), wk = 0.0000000 989 k( 43) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.1250000 990 k( 44) = ( 0.5000000 0.1666667 0.0000000), wk = 0.0000000 991 k( 45) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0625000 992 k( 46) = ( -0.5000000 0.6666667 0.5000000), wk = 0.0000000 993 k( 47) = ( 0.5000000 0.5000000 0.0000000), wk = 0.1250000 994 k( 48) = ( 0.5000000 1.1666667 0.0000000), wk = 0.0000000 995 k( 49) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0625000 996 k( 50) = ( 0.0000000 0.6666667 1.0000000), wk = 0.0000000 997 k( 51) = ( 0.0000000 0.5000000 1.0000000), wk = 0.0625000 998 k( 52) = ( 0.0000000 1.1666667 1.0000000), wk = 0.0000000 999 1000 Dense grid: 3119 G-vectors FFT dimensions: ( 24, 24, 24) 1001 1002 Estimated max dynamical RAM per process > 4.17 MB 1003 1004 Check: negative core charge= -0.000277 1005 1006 The potential is recalculated from file : 1007 ./_ph0/sic.q_3/sic.save/charge-density 1008 1009 Starting wfcs are 8 atomic wfcs 1010 Checking if some PAW data can be deallocated... 1011 1012 Band Structure Calculation 1013 Davidson diagonalization with overlap 1014 1015 ethr = 1.25E-10, avg # of iterations = 10.9 1016 1017 total cpu time spent up to now is 1.0 secs 1018 1019 End of band structure calculation 1020 1021 k = 0.0000 0.0000 0.0000 ( 387 PWs) bands (ev): 1022 1023 -5.9130 9.5521 9.5521 9.5521 1024 1025 k = 0.0000 0.6667 0.0000 ( 387 PWs) bands (ev): 1026 1027 -3.1365 4.4517 6.9129 6.9129 1028 1029 k =-0.2500 0.2500-0.2500 ( 380 PWs) bands (ev): 1030 1031 -4.7169 5.2199 8.9384 8.9384 1032 1033 k =-0.2500 0.9167-0.2500 ( 388 PWs) bands (ev): 1034 1035 -1.0382 2.2238 4.1994 6.9589 1036 1037 k = 0.5000-0.5000 0.5000 ( 392 PWs) bands (ev): 1038 1039 -2.3426 0.9586 8.4811 8.4811 1040 1041 k = 0.5000 0.1667 0.5000 ( 389 PWs) bands (ev): 1042 1043 -2.7748 2.5715 6.3154 8.3822 1044 1045 k = 0.0000 0.5000 0.0000 ( 375 PWs) bands (ev): 1046 1047 -4.3146 6.1762 7.5982 7.5982 1048 1049 k = 0.0000 1.1667 0.0000 ( 392 PWs) bands (ev): 1050 1051 -1.7778 2.7240 6.4778 6.4778 1052 1053 k = 0.7500-0.2500 0.7500 ( 390 PWs) bands (ev): 1054 1055 -1.9592 2.4377 5.5549 7.2157 1056 1057 k = 0.7500 0.4167 0.7500 ( 389 PWs) bands (ev): 1058 1059 -3.0809 3.0532 7.2068 7.6944 1060 1061 k = 0.5000 0.0000 0.5000 ( 399 PWs) bands (ev): 1062 1063 -2.8866 3.5608 5.1692 8.3481 1064 1065 k = 0.5000 0.6667 0.5000 ( 390 PWs) bands (ev): 1066 1067 -2.5086 1.4328 7.8014 8.4482 1068 1069 k = 0.0000-1.0000 0.0000 ( 388 PWs) bands (ev): 1070 1071 -0.8872 1.7005 6.3292 6.3292 1072 1073 k = 0.0000-0.3333 0.0000 ( 371 PWs) bands (ev): 1074 1075 -5.1933 7.7397 8.4340 8.4340 1076 1077 k =-0.5000-1.0000 0.0000 ( 396 PWs) bands (ev): 1078 1079 -0.6547 2.4700 4.5239 4.8147 1080 1081 k =-0.5000-0.3333 0.0000 ( 384 PWs) bands (ev): 1082 1083 -3.6587 4.5034 6.1470 8.4394 1084 1085 k = 0.2500-0.2500-0.2500 ( 380 PWs) bands (ev): 1086 1087 -4.7169 5.2199 8.9384 8.9384 1088 1089 k = 0.2500 0.4167-0.2500 ( 384 PWs) bands (ev): 1090 1091 -4.0408 4.0067 8.3196 8.5261 1092 1093 k = 0.2500-0.2500 0.2500 ( 380 PWs) bands (ev): 1094 1095 -4.7169 5.2199 8.9384 8.9384 1096 1097 k = 0.2500 0.4167 0.2500 ( 384 PWs) bands (ev): 1098 1099 -4.0408 4.0067 8.3196 8.5261 1100 1101 k =-0.2500 0.2500 0.2500 ( 380 PWs) bands (ev): 1102 1103 -4.7169 5.2199 8.9384 8.9384 1104 1105 k =-0.2500 0.9167 0.2500 ( 388 PWs) bands (ev): 1106 1107 -1.0382 2.2238 4.1994 6.9589 1108 1109 k =-0.5000 0.5000 0.5000 ( 392 PWs) bands (ev): 1110 1111 -2.3426 0.9586 8.4811 8.4811 1112 1113 k =-0.5000 1.1667 0.5000 ( 389 PWs) bands (ev): 1114 1115 -2.7748 2.5715 6.3154 8.3822 1116 1117 k = 0.0000 0.0000-0.5000 ( 375 PWs) bands (ev): 1118 1119 -4.3146 6.1762 7.5982 7.5982 1120 1121 k = 0.0000 0.6667-0.5000 ( 394 PWs) bands (ev): 1122 1123 -1.9317 2.8804 4.4536 7.4038 1124 1125 k = 0.0000-0.5000 0.0000 ( 375 PWs) bands (ev): 1126 1127 -4.3146 6.1762 7.5982 7.5982 1128 1129 k = 0.0000 0.1667 0.0000 ( 383 PWs) bands (ev): 1130 1131 -5.7319 9.0044 9.2067 9.2067 1132 1133 k = 0.7500-0.7500 0.2500 ( 390 PWs) bands (ev): 1134 1135 -1.9592 2.4377 5.5549 7.2157 1136 1137 k = 0.7500-0.0833 0.2500 ( 393 PWs) bands (ev): 1138 1139 -2.1447 3.1887 5.5886 6.6030 1140 1141 k =-0.7500 0.2500 0.7500 ( 390 PWs) bands (ev): 1142 1143 -1.9592 2.4377 5.5549 7.2157 1144 1145 k =-0.7500 0.9167 0.7500 ( 383 PWs) bands (ev): 1146 1147 -5.0634 6.4970 8.3047 9.3355 1148 1149 k = 0.7500 0.7500-0.2500 ( 390 PWs) bands (ev): 1150 1151 -1.9592 2.4377 5.5549 7.2157 1152 1153 k = 0.7500 1.4167-0.2500 ( 387 PWs) bands (ev): 1154 1155 -1.7328 1.7689 5.7591 7.2880 1156 1157 k =-0.7500 0.2500-0.7500 ( 390 PWs) bands (ev): 1158 1159 -1.9592 2.4377 5.5549 7.2157 1160 1161 k =-0.7500 0.9167-0.7500 ( 383 PWs) bands (ev): 1162 1163 -5.0634 6.4970 8.3047 9.3355 1164 1165 k = 0.7500-0.2500-0.7500 ( 390 PWs) bands (ev): 1166 1167 -1.9592 2.4377 5.5549 7.2157 1168 1169 k = 0.7500 0.4167-0.7500 ( 389 PWs) bands (ev): 1170 1171 -3.0809 3.0532 7.2068 7.6944 1172 1173 k =-0.7500 0.7500-0.2500 ( 390 PWs) bands (ev): 1174 1175 -1.9592 2.4377 5.5549 7.2157 1176 1177 k =-0.7500 1.4167-0.2500 ( 387 PWs) bands (ev): 1178 1179 -1.7328 1.7689 5.7591 7.2880 1180 1181 k =-0.7500-0.7500 0.2500 ( 390 PWs) bands (ev): 1182 1183 -1.9592 2.4377 5.5549 7.2157 1184 1185 k =-0.7500-0.0833 0.2500 ( 393 PWs) bands (ev): 1186 1187 -2.1447 3.1887 5.5886 6.6030 1188 1189 k = 0.5000-0.5000 0.0000 ( 399 PWs) bands (ev): 1190 1191 -2.8866 3.5608 5.1692 8.3481 1192 1193 k = 0.5000 0.1667 0.0000 ( 383 PWs) bands (ev): 1194 1195 -4.1480 5.5429 7.1274 8.0028 1196 1197 k =-0.5000 0.0000 0.5000 ( 399 PWs) bands (ev): 1198 1199 -2.8866 3.5608 5.1692 8.3481 1200 1201 k =-0.5000 0.6667 0.5000 ( 390 PWs) bands (ev): 1202 1203 -2.5086 1.4328 7.8014 8.4482 1204 1205 k = 0.5000 0.5000 0.0000 ( 399 PWs) bands (ev): 1206 1207 -2.8866 3.5608 5.1692 8.3481 1208 1209 k = 0.5000 1.1667 0.0000 ( 391 PWs) bands (ev): 1210 1211 -1.0407 2.5379 4.1837 5.9343 1212 1213 k = 0.0000 0.0000 1.0000 ( 388 PWs) bands (ev): 1214 1215 -0.8872 1.7005 6.3292 6.3292 1216 1217 k = 0.0000 0.6667 1.0000 ( 388 PWs) bands (ev): 1218 1219 -0.7173 2.2079 5.0062 5.1233 1220 1221 k = 0.0000 0.5000 1.0000 ( 396 PWs) bands (ev): 1222 1223 -0.6547 2.4700 4.5239 4.8147 1224 1225 k = 0.0000 1.1667 1.0000 ( 384 PWs) bands (ev): 1226 1227 -0.8330 1.8430 5.8556 5.8798 1228 1229 highest occupied level (ev): 9.5521 1230 1231 Writing output data file ./_ph0/sic.q_3/sic.save/ 1232 1233 -- 1234 1235 bravais-lattice index = 2 1236 lattice parameter (alat) = 8.2370 a.u. 1237 unit-cell volume = 139.7163 (a.u.)^3 1238 number of atoms/cell = 2 1239 number of atomic types = 2 1240 kinetic-energy cut-off = 30.0000 Ry 1241 charge density cut-off = 120.0000 Ry 1242 convergence threshold = 1.0E-14 1243 beta = 0.7000 1244 number of iterations used = 4 1245 Exchange-correlation= PBE 1246 ( 1 4 3 4 0 0 0) 1247 1248 1249 celldm(1)= 8.23700 celldm(2)= 0.00000 celldm(3)= 0.00000 1250 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 1251 1252 crystal axes: (cart. coord. in units of alat) 1253 a(1) = ( -0.5000 0.0000 0.5000 ) 1254 a(2) = ( 0.0000 0.5000 0.5000 ) 1255 a(3) = ( -0.5000 0.5000 0.0000 ) 1256 1257 reciprocal axes: (cart. coord. in units 2 pi/alat) 1258 b(1) = ( -1.0000 -1.0000 1.0000 ) 1259 b(2) = ( 1.0000 1.0000 1.0000 ) 1260 b(3) = ( -1.0000 1.0000 -1.0000 ) 1261 1262 1263 Atoms inside the unit cell: 1264 1265 Cartesian axes 1266 1267 site n. atom mass positions (alat units) 1268 1 Si 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 ) 1269 2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 ) 1270 1271 Computing dynamical matrix for 1272 q = ( 0.0000000 0.6666667 0.0000000 ) 1273 1274 4 Sym.Ops. (no q -> -q+G ) 1275 1276 1277 G cutoff = 206.2337 ( 3119 G-vectors) FFT grid: ( 24, 24, 24) 1278 number of k points= 52 1279 1280 PseudoPot. # 1 for Si read from file: 1281 ../../pseudo/Si.pbe-nl-kjpaw_psl.1.0.0.UPF 1282 MD5 check sum: 3686bff6734aab787fb18a3c8374d51f 1283 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 1284 Generated using "atomic" code by A. Dal Corso v.6.3 1285 Shape of augmentation charge: PSQ 1286 Using radial grid of 1141 points, 4 beta functions with: 1287 l(1) = 0 1288 l(2) = 0 1289 l(3) = 1 1290 l(4) = 1 1291 Q(r) pseudized with 0 coefficients 1292 1293 1294 PseudoPot. # 2 for C read from file: 1295 ../../pseudo/C.pbe-n-kjpaw_psl.1.0.0.UPF 1296 MD5 check sum: 5f16ad9a65e90284d1d834d4ab3b0f7d 1297 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 1298 Generated using "atomic" code by A. Dal Corso v.6.3 1299 Shape of augmentation charge: PSQ 1300 Using radial grid of 1073 points, 4 beta functions with: 1301 l(1) = 0 1302 l(2) = 0 1303 l(3) = 1 1304 l(4) = 1 1305 Q(r) pseudized with 0 coefficients 1306 1307 1308 Mode symmetry, C_2v (mm2) point group: 1309 1310 1311 Atomic displacements: 1312 There are 6 irreducible representations 1313 1314 Representation 1 1 modes -A_1 D_1 S_1 To be done 1315 1316 Representation 2 1 modes -A_1 D_1 S_1 To be done 1317 1318 Representation 3 1 modes -B_1 D_3 S_3 To be done 1319 1320 Representation 4 1 modes -B_1 D_3 S_3 To be done 1321 1322 Representation 5 1 modes -B_2 D_4 S_4 To be done 1323 1324 Representation 6 1 modes -B_2 D_4 S_4 To be done 1325 1326 1327 1328 Alpha used in Ewald sum = 1.3000 1329 PHONON : 39.08s CPU 40.05s WALL 1330 1331 1332 1333 Representation # 1 mode # 1 1334 1335 Self-consistent Calculation 1336 1337 iter # 1 total cpu time : 40.5 secs av.it.: 6.3 1338 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.953E-04 1339 1340 iter # 2 total cpu time : 40.9 secs av.it.: 8.2 1341 thresh= 2.225E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.436E-03 1342 1343 iter # 3 total cpu time : 41.3 secs av.it.: 7.3 1344 thresh= 3.789E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.359E-06 1345 1346 iter # 4 total cpu time : 41.8 secs av.it.: 8.6 1347 thresh= 1.536E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.027E-07 1348 1349 iter # 5 total cpu time : 42.2 secs av.it.: 7.9 1350 thresh= 4.503E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.594E-09 1351 1352 iter # 6 total cpu time : 42.6 secs av.it.: 7.9 1353 thresh= 5.995E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.271E-11 1354 1355 iter # 7 total cpu time : 43.1 secs av.it.: 7.8 1356 thresh= 3.565E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.858E-12 1357 1358 iter # 8 total cpu time : 43.5 secs av.it.: 8.1 1359 thresh= 1.691E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.067E-12 1360 1361 iter # 9 total cpu time : 43.9 secs av.it.: 7.5 1362 thresh= 1.751E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.237E-14 1363 1364 iter # 10 total cpu time : 44.4 secs av.it.: 8.8 1365 thresh= 2.497E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.338E-14 1366 1367 iter # 11 total cpu time : 44.8 secs av.it.: 8.5 1368 thresh= 1.529E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.251E-16 1369 1370 End of self-consistent calculation 1371 1372 Convergence has been achieved 1373 1374 1375 Representation # 2 mode # 2 1376 1377 Self-consistent Calculation 1378 1379 iter # 1 total cpu time : 45.2 secs av.it.: 6.2 1380 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.123E-04 1381 1382 iter # 2 total cpu time : 45.7 secs av.it.: 8.4 1383 thresh= 1.457E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.761E-04 1384 1385 iter # 3 total cpu time : 46.1 secs av.it.: 7.4 1386 thresh= 2.600E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.434E-07 1387 1388 iter # 4 total cpu time : 46.6 secs av.it.: 8.2 1389 thresh= 3.787E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.562E-08 1390 1391 iter # 5 total cpu time : 47.0 secs av.it.: 8.6 1392 thresh= 1.250E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.367E-09 1393 1394 iter # 6 total cpu time : 47.4 secs av.it.: 8.4 1395 thresh= 4.865E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.140E-11 1396 1397 iter # 7 total cpu time : 47.9 secs av.it.: 7.9 1398 thresh= 5.604E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.271E-13 1399 1400 iter # 8 total cpu time : 48.3 secs av.it.: 8.4 1401 thresh= 8.527E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.142E-13 1402 1403 iter # 9 total cpu time : 48.7 secs av.it.: 7.7 1404 thresh= 9.562E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.278E-13 1405 1406 iter # 10 total cpu time : 49.2 secs av.it.: 7.7 1407 thresh= 3.575E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.005E-15 1408 1409 End of self-consistent calculation 1410 1411 Convergence has been achieved 1412 1413 1414 Representation # 3 mode # 3 1415 1416 Self-consistent Calculation 1417 1418 iter # 1 total cpu time : 49.6 secs av.it.: 5.1 1419 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.749E-06 1420 1421 iter # 2 total cpu time : 50.0 secs av.it.: 8.3 1422 thresh= 1.322E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.176E-07 1423 1424 iter # 3 total cpu time : 50.5 secs av.it.: 8.3 1425 thresh= 3.429E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.243E-09 1426 1427 iter # 4 total cpu time : 50.9 secs av.it.: 8.1 1428 thresh= 9.079E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.780E-11 1429 1430 iter # 5 total cpu time : 51.3 secs av.it.: 8.3 1431 thresh= 4.219E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.103E-13 1432 1433 iter # 6 total cpu time : 51.8 secs av.it.: 8.1 1434 thresh= 5.571E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.016E-15 1435 1436 End of self-consistent calculation 1437 1438 Convergence has been achieved 1439 1440 1441 Representation # 4 mode # 4 1442 1443 Self-consistent Calculation 1444 1445 iter # 1 total cpu time : 52.2 secs av.it.: 6.0 1446 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.481E-05 1447 1448 iter # 2 total cpu time : 52.6 secs av.it.: 8.4 1449 thresh= 3.848E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.544E-07 1450 1451 iter # 3 total cpu time : 53.1 secs av.it.: 8.3 1452 thresh= 9.243E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.957E-08 1453 1454 iter # 4 total cpu time : 53.5 secs av.it.: 7.4 1455 thresh= 1.399E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.052E-10 1456 1457 iter # 5 total cpu time : 53.9 secs av.it.: 7.9 1458 thresh= 1.025E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.867E-12 1459 1460 iter # 6 total cpu time : 54.4 secs av.it.: 7.7 1461 thresh= 1.366E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.047E-16 1462 1463 End of self-consistent calculation 1464 1465 Convergence has been achieved 1466 1467 1468 Representation # 5 mode # 5 1469 1470 Self-consistent Calculation 1471 1472 iter # 1 total cpu time : 54.8 secs av.it.: 6.1 1473 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.481E-05 1474 1475 iter # 2 total cpu time : 55.2 secs av.it.: 8.4 1476 thresh= 3.848E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.543E-07 1477 1478 iter # 3 total cpu time : 55.7 secs av.it.: 8.3 1479 thresh= 9.243E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.957E-08 1480 1481 iter # 4 total cpu time : 56.1 secs av.it.: 7.4 1482 thresh= 1.399E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.052E-10 1483 1484 iter # 5 total cpu time : 56.5 secs av.it.: 7.9 1485 thresh= 1.026E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.863E-12 1486 1487 iter # 6 total cpu time : 57.0 secs av.it.: 7.8 1488 thresh= 1.365E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.976E-16 1489 1490 End of self-consistent calculation 1491 1492 Convergence has been achieved 1493 1494 1495 Representation # 6 mode # 6 1496 1497 Self-consistent Calculation 1498 1499 iter # 1 total cpu time : 57.4 secs av.it.: 5.1 1500 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.749E-06 1501 1502 iter # 2 total cpu time : 57.8 secs av.it.: 8.3 1503 thresh= 1.322E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.176E-07 1504 1505 iter # 3 total cpu time : 58.3 secs av.it.: 8.3 1506 thresh= 3.429E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.245E-09 1507 1508 iter # 4 total cpu time : 58.7 secs av.it.: 8.1 1509 thresh= 9.080E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.780E-11 1510 1511 iter # 5 total cpu time : 59.2 secs av.it.: 8.3 1512 thresh= 4.219E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.116E-13 1513 1514 iter # 6 total cpu time : 59.6 secs av.it.: 8.1 1515 thresh= 5.582E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.028E-15 1516 1517 End of self-consistent calculation 1518 1519 Convergence has been achieved 1520 1521 Number of q in the star = 6 1522 List of q in the star: 1523 1 0.000000000 0.666666667 0.000000000 1524 2 0.000000000 0.000000000 -0.666666667 1525 3 -0.666666667 0.000000000 0.000000000 1526 4 0.666666667 0.000000000 0.000000000 1527 5 0.000000000 -0.666666667 0.000000000 1528 6 0.000000000 0.000000000 0.666666667 1529 1530 Diagonalizing the dynamical matrix 1531 1532 q = ( 0.000000000 0.666666667 0.000000000 ) 1533 1534 ************************************************************************** 1535 freq ( 1) = 9.552668 [THz] = 318.642700 [cm-1] 1536 freq ( 2) = 9.552668 [THz] = 318.642700 [cm-1] 1537 freq ( 3) = 14.742686 [THz] = 491.763073 [cm-1] 1538 freq ( 4) = 22.543060 [THz] = 751.955555 [cm-1] 1539 freq ( 5) = 22.543060 [THz] = 751.955555 [cm-1] 1540 freq ( 6) = 25.882699 [THz] = 863.353916 [cm-1] 1541 ************************************************************************** 1542 1543 Mode symmetry, C_2v (mm2) point group: 1544 1545 freq ( 1 - 1) = 318.6 [cm-1] --> B_1 D_3 S_3 1546 freq ( 2 - 2) = 318.6 [cm-1] --> B_2 D_4 S_4 1547 freq ( 3 - 3) = 491.8 [cm-1] --> A_1 D_1 S_1 1548 freq ( 4 - 4) = 752.0 [cm-1] --> B_1 D_3 S_3 1549 freq ( 5 - 5) = 752.0 [cm-1] --> B_2 D_4 S_4 1550 freq ( 6 - 6) = 863.4 [cm-1] --> A_1 D_1 S_1 1551 1552 Calculation of q = 0.6666667 -0.0000000 0.6666667 1553 1554 G-vector sticks info 1555 -------------------- 1556 sticks: dense smooth PW G-vecs: dense smooth PW 1557 Sum 283 283 121 3119 3119 869 1558 1559 1560 Title: 1561 -- 1562 1563 1564 bravais-lattice index = 2 1565 lattice parameter (alat) = 8.2370 a.u. 1566 unit-cell volume = 139.7163 (a.u.)^3 1567 number of atoms/cell = 2 1568 number of atomic types = 2 1569 number of electrons = 8.00 1570 number of Kohn-Sham states= 4 1571 kinetic-energy cutoff = 30.0000 Ry 1572 charge density cutoff = 120.0000 Ry 1573 Exchange-correlation= PBE 1574 ( 1 4 3 4 0 0 0) 1575 1576 celldm(1)= 8.237000 celldm(2)= 0.000000 celldm(3)= 0.000000 1577 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 1578 1579 crystal axes: (cart. coord. in units of alat) 1580 a(1) = ( -0.500000 0.000000 0.500000 ) 1581 a(2) = ( 0.000000 0.500000 0.500000 ) 1582 a(3) = ( -0.500000 0.500000 0.000000 ) 1583 1584 reciprocal axes: (cart. coord. in units 2 pi/alat) 1585 b(1) = ( -1.000000 -1.000000 1.000000 ) 1586 b(2) = ( 1.000000 1.000000 1.000000 ) 1587 b(3) = ( -1.000000 1.000000 -1.000000 ) 1588 1589 1590 PseudoPot. # 1 for Si read from file: 1591 ../../pseudo/Si.pbe-nl-kjpaw_psl.1.0.0.UPF 1592 MD5 check sum: 3686bff6734aab787fb18a3c8374d51f 1593 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 1594 Generated using "atomic" code by A. Dal Corso v.6.3 1595 Shape of augmentation charge: PSQ 1596 Using radial grid of 1141 points, 4 beta functions with: 1597 l(1) = 0 1598 l(2) = 0 1599 l(3) = 1 1600 l(4) = 1 1601 Q(r) pseudized with 0 coefficients 1602 1603 1604 PseudoPot. # 2 for C read from file: 1605 ../../pseudo/C.pbe-n-kjpaw_psl.1.0.0.UPF 1606 MD5 check sum: 5f16ad9a65e90284d1d834d4ab3b0f7d 1607 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 1608 Generated using "atomic" code by A. Dal Corso v.6.3 1609 Shape of augmentation charge: PSQ 1610 Using radial grid of 1073 points, 4 beta functions with: 1611 l(1) = 0 1612 l(2) = 0 1613 l(3) = 1 1614 l(4) = 1 1615 Q(r) pseudized with 0 coefficients 1616 1617 1618 atomic species valence mass pseudopotential 1619 Si 4.00 28.08550 Si( 1.00) 1620 C 4.00 12.01078 C ( 1.00) 1621 1622 24 Sym. Ops. (no inversion) found 1623 1624 1625 1626 Cartesian axes 1627 1628 site n. atom positions (alat units) 1629 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 1630 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) 1631 1632 number of k points= 80 1633 cart. coord. in units 2pi/alat 1634 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 1635 k( 2) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.0000000 1636 k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 1637 k( 4) = ( 0.4166667 0.2500000 0.4166667), wk = 0.0000000 1638 k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0312500 1639 k( 6) = ( 1.1666667 -0.5000000 1.1666667), wk = 0.0000000 1640 k( 7) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0312500 1641 k( 8) = ( 0.6666667 0.5000000 0.6666667), wk = 0.0000000 1642 k( 9) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0312500 1643 k( 10) = ( 1.4166667 -0.2500000 1.4166667), wk = 0.0000000 1644 k( 11) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0312500 1645 k( 12) = ( 1.1666667 -0.0000000 1.1666667), wk = 0.0000000 1646 k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0312500 1647 k( 14) = ( 0.6666667 -1.0000000 0.6666667), wk = 0.0000000 1648 k( 15) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0625000 1649 k( 16) = ( 0.1666667 -1.0000000 0.6666667), wk = 0.0000000 1650 k( 17) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 1651 k( 18) = ( 0.9166667 0.2500000 0.9166667), wk = 0.0000000 1652 k( 19) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 1653 k( 20) = ( 0.9166667 -0.2500000 0.4166667), wk = 0.0000000 1654 k( 21) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 1655 k( 22) = ( 0.9166667 -0.2500000 0.9166667), wk = 0.0000000 1656 k( 23) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0625000 1657 k( 24) = ( 0.4166667 0.2500000 0.9166667), wk = 0.0000000 1658 k( 25) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 1659 k( 26) = ( 0.4166667 -0.2500000 0.4166667), wk = 0.0000000 1660 k( 27) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500 1661 k( 28) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0000000 1662 k( 29) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0625000 1663 k( 30) = ( 0.1666667 0.5000000 1.1666667), wk = 0.0000000 1664 k( 31) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0625000 1665 k( 32) = ( 0.6666667 -0.0000000 0.1666667), wk = 0.0000000 1666 k( 33) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0625000 1667 k( 34) = ( 1.1666667 -0.0000000 0.6666667), wk = 0.0000000 1668 k( 35) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 1669 k( 36) = ( 0.6666667 -0.5000000 0.6666667), wk = 0.0000000 1670 k( 37) = ( -0.7500000 -0.2500000 -0.7500000), wk = 0.0312500 1671 k( 38) = ( -0.0833333 -0.2500000 -0.0833333), wk = 0.0000000 1672 k( 39) = ( 0.7500000 -0.7500000 0.2500000), wk = 0.0625000 1673 k( 40) = ( 1.4166667 -0.7500000 0.9166667), wk = 0.0000000 1674 k( 41) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0625000 1675 k( 42) = ( 0.4166667 -0.7500000 -0.0833333), wk = 0.0000000 1676 k( 43) = ( -0.7500000 0.2500000 0.7500000), wk = 0.0625000 1677 k( 44) = ( -0.0833333 0.2500000 1.4166667), wk = 0.0000000 1678 k( 45) = ( 0.7500000 0.7500000 -0.2500000), wk = 0.0625000 1679 k( 46) = ( 1.4166667 0.7500000 0.4166667), wk = 0.0000000 1680 k( 47) = ( -0.7500000 0.7500000 0.2500000), wk = 0.0625000 1681 k( 48) = ( -0.0833333 0.7500000 0.9166667), wk = 0.0000000 1682 k( 49) = ( -0.7500000 0.2500000 -0.7500000), wk = 0.0312500 1683 k( 50) = ( -0.0833333 0.2500000 -0.0833333), wk = 0.0000000 1684 k( 51) = ( 0.7500000 -0.2500000 -0.7500000), wk = 0.0625000 1685 k( 52) = ( 1.4166667 -0.2500000 -0.0833333), wk = 0.0000000 1686 k( 53) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0312500 1687 k( 54) = ( 1.4166667 0.2500000 1.4166667), wk = 0.0000000 1688 k( 55) = ( -0.7500000 0.7500000 -0.2500000), wk = 0.0625000 1689 k( 56) = ( -0.0833333 0.7500000 0.4166667), wk = 0.0000000 1690 k( 57) = ( -0.7500000 -0.7500000 0.2500000), wk = 0.0625000 1691 k( 58) = ( -0.0833333 -0.7500000 0.9166667), wk = 0.0000000 1692 k( 59) = ( 0.7500000 0.7500000 0.2500000), wk = 0.0625000 1693 k( 60) = ( 1.4166667 0.7500000 0.9166667), wk = 0.0000000 1694 k( 61) = ( 0.7500000 -0.7500000 -0.2500000), wk = 0.0625000 1695 k( 62) = ( 1.4166667 -0.7500000 0.4166667), wk = 0.0000000 1696 k( 63) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0312500 1697 k( 64) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0000000 1698 k( 65) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0625000 1699 k( 66) = ( 1.1666667 -0.5000000 0.6666667), wk = 0.0000000 1700 k( 67) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0625000 1701 k( 68) = ( 0.6666667 -0.5000000 0.1666667), wk = 0.0000000 1702 k( 69) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0625000 1703 k( 70) = ( 0.1666667 -0.0000000 1.1666667), wk = 0.0000000 1704 k( 71) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0625000 1705 k( 72) = ( 1.1666667 0.5000000 0.6666667), wk = 0.0000000 1706 k( 73) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0625000 1707 k( 74) = ( 0.1666667 0.5000000 0.6666667), wk = 0.0000000 1708 k( 75) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0625000 1709 k( 76) = ( 0.6666667 -0.0000000 1.6666667), wk = 0.0000000 1710 k( 77) = ( 0.5000000 -1.0000000 0.0000000), wk = 0.0625000 1711 k( 78) = ( 1.1666667 -1.0000000 0.6666667), wk = 0.0000000 1712 k( 79) = ( 0.0000000 0.5000000 1.0000000), wk = 0.0625000 1713 k( 80) = ( 0.6666667 0.5000000 1.6666667), wk = 0.0000000 1714 1715 Dense grid: 3119 G-vectors FFT dimensions: ( 24, 24, 24) 1716 1717 Estimated max dynamical RAM per process > 4.18 MB 1718 1719 Check: negative core charge= -0.000277 1720 1721 The potential is recalculated from file : 1722 ./_ph0/sic.q_4/sic.save/charge-density 1723 1724 Starting wfcs are 8 atomic wfcs 1725 Checking if some PAW data can be deallocated... 1726 1727 Band Structure Calculation 1728 Davidson diagonalization with overlap 1729 1730 ethr = 1.25E-10, avg # of iterations = 10.9 1731 1732 total cpu time spent up to now is 1.8 secs 1733 1734 End of band structure calculation 1735 1736 k = 0.0000 0.0000 0.0000 ( 387 PWs) bands (ev): 1737 1738 -5.9130 9.5521 9.5521 9.5521 1739 1740 k = 0.6667-0.0000 0.6667 ( 389 PWs) bands (ev): 1741 1742 -1.2743 2.4565 3.8751 7.3519 1743 1744 k =-0.2500 0.2500-0.2500 ( 380 PWs) bands (ev): 1745 1746 -4.7169 5.2199 8.9384 8.9384 1747 1748 k = 0.4167 0.2500 0.4167 ( 384 PWs) bands (ev): 1749 1750 -3.4135 2.8347 7.8145 8.7217 1751 1752 k = 0.5000-0.5000 0.5000 ( 392 PWs) bands (ev): 1753 1754 -2.3426 0.9586 8.4811 8.4811 1755 1756 k = 1.1667-0.5000 1.1667 ( 383 PWs) bands (ev): 1757 1758 -3.9850 4.7331 7.7299 7.7886 1759 1760 k = 0.0000 0.5000 0.0000 ( 375 PWs) bands (ev): 1761 1762 -4.3146 6.1762 7.5982 7.5982 1763 1764 k = 0.6667 0.5000 0.6667 ( 383 PWs) bands (ev): 1765 1766 -3.0896 2.2991 8.1933 8.2273 1767 1768 k = 0.7500-0.2500 0.7500 ( 390 PWs) bands (ev): 1769 1770 -1.9592 2.4377 5.5549 7.2157 1771 1772 k = 1.4167-0.2500 1.4167 ( 389 PWs) bands (ev): 1773 1774 -2.0193 1.4866 6.4312 8.0155 1775 1776 k = 0.5000 0.0000 0.5000 ( 399 PWs) bands (ev): 1777 1778 -2.8866 3.5608 5.1692 8.3481 1779 1780 k = 1.1667-0.0000 1.1667 ( 385 PWs) bands (ev): 1781 1782 -0.8178 1.9705 4.7606 6.6014 1783 1784 k = 0.0000-1.0000 0.0000 ( 388 PWs) bands (ev): 1785 1786 -0.8872 1.7005 6.3292 6.3292 1787 1788 k = 0.6667-1.0000 0.6667 ( 385 PWs) bands (ev): 1789 1790 -4.4979 5.6089 7.0864 9.1661 1791 1792 k =-0.5000-1.0000 0.0000 ( 396 PWs) bands (ev): 1793 1794 -0.6547 2.4700 4.5239 4.8147 1795 1796 k = 0.1667-1.0000 0.6667 ( 395 PWs) bands (ev): 1797 1798 -1.3777 2.7011 4.9999 5.7900 1799 1800 k = 0.2500 0.2500 0.2500 ( 380 PWs) bands (ev): 1801 1802 -4.7169 5.2199 8.9384 8.9384 1803 1804 k = 0.9167 0.2500 0.9167 ( 388 PWs) bands (ev): 1805 1806 -2.3976 3.5086 6.2637 6.7266 1807 1808 k = 0.2500-0.2500-0.2500 ( 380 PWs) bands (ev): 1809 1810 -4.7169 5.2199 8.9384 8.9384 1811 1812 k = 0.9167-0.2500 0.4167 ( 391 PWs) bands (ev): 1813 1814 -1.2658 2.2657 4.2985 6.9222 1815 1816 k = 0.2500-0.2500 0.2500 ( 380 PWs) bands (ev): 1817 1818 -4.7169 5.2199 8.9384 8.9384 1819 1820 k = 0.9167-0.2500 0.9167 ( 388 PWs) bands (ev): 1821 1822 -2.3976 3.5086 6.2637 6.7266 1823 1824 k =-0.2500 0.2500 0.2500 ( 380 PWs) bands (ev): 1825 1826 -4.7169 5.2199 8.9384 8.9384 1827 1828 k = 0.4167 0.2500 0.9167 ( 391 PWs) bands (ev): 1829 1830 -1.2658 2.2657 4.2985 6.9222 1831 1832 k =-0.2500-0.2500-0.2500 ( 380 PWs) bands (ev): 1833 1834 -4.7169 5.2199 8.9384 8.9384 1835 1836 k = 0.4167-0.2500 0.4167 ( 384 PWs) bands (ev): 1837 1838 -3.4135 2.8347 7.8145 8.7217 1839 1840 k =-0.5000-0.5000-0.5000 ( 392 PWs) bands (ev): 1841 1842 -2.3426 0.9586 8.4811 8.4811 1843 1844 k = 0.1667-0.5000 0.1667 ( 383 PWs) bands (ev): 1845 1846 -3.9850 4.7331 7.7299 7.7886 1847 1848 k =-0.5000 0.5000 0.5000 ( 392 PWs) bands (ev): 1849 1850 -2.3426 0.9586 8.4811 8.4811 1851 1852 k = 0.1667 0.5000 1.1667 ( 386 PWs) bands (ev): 1853 1854 -1.2570 2.1227 4.7968 6.3955 1855 1856 k = 0.0000 0.0000-0.5000 ( 375 PWs) bands (ev): 1857 1858 -4.3146 6.1762 7.5982 7.5982 1859 1860 k = 0.6667-0.0000 0.1667 ( 389 PWs) bands (ev): 1861 1862 -2.9877 4.1908 6.4170 6.9209 1863 1864 k = 0.5000 0.0000 0.0000 ( 375 PWs) bands (ev): 1865 1866 -4.3146 6.1762 7.5982 7.5982 1867 1868 k = 1.1667-0.0000 0.6667 ( 386 PWs) bands (ev): 1869 1870 -0.8427 2.2749 4.0438 6.4264 1871 1872 k = 0.0000-0.5000 0.0000 ( 375 PWs) bands (ev): 1873 1874 -4.3146 6.1762 7.5982 7.5982 1875 1876 k = 0.6667-0.5000 0.6667 ( 383 PWs) bands (ev): 1877 1878 -3.0896 2.2991 8.1933 8.2273 1879 1880 k =-0.7500-0.2500-0.7500 ( 390 PWs) bands (ev): 1881 1882 -1.9592 2.4377 5.5549 7.2157 1883 1884 k =-0.0833-0.2500-0.0833 ( 373 PWs) bands (ev): 1885 1886 -5.4174 7.7127 8.8692 9.1192 1887 1888 k = 0.7500-0.7500 0.2500 ( 390 PWs) bands (ev): 1889 1890 -1.9592 2.4377 5.5549 7.2157 1891 1892 k = 1.4167-0.7500 0.9167 ( 381 PWs) bands (ev): 1893 1894 -4.3684 5.2837 7.4034 8.7647 1895 1896 k =-0.2500-0.7500-0.7500 ( 390 PWs) bands (ev): 1897 1898 -1.9592 2.4377 5.5549 7.2157 1899 1900 k = 0.4167-0.7500-0.0833 ( 390 PWs) bands (ev): 1901 1902 -1.7086 2.6448 4.9028 6.5982 1903 1904 k =-0.7500 0.2500 0.7500 ( 390 PWs) bands (ev): 1905 1906 -1.9592 2.4377 5.5549 7.2157 1907 1908 k =-0.0833 0.2500 1.4167 ( 389 PWs) bands (ev): 1909 1910 -3.3667 4.1987 6.4925 7.6284 1911 1912 k = 0.7500 0.7500-0.2500 ( 390 PWs) bands (ev): 1913 1914 -1.9592 2.4377 5.5549 7.2157 1915 1916 k = 1.4167 0.7500 0.4167 ( 386 PWs) bands (ev): 1917 1918 -2.5703 2.0169 7.0014 8.0735 1919 1920 k =-0.7500 0.7500 0.2500 ( 390 PWs) bands (ev): 1921 1922 -1.9592 2.4377 5.5549 7.2157 1923 1924 k =-0.0833 0.7500 0.9167 ( 388 PWs) bands (ev): 1925 1926 -1.0058 2.2337 4.9285 6.1353 1927 1928 k =-0.7500 0.2500-0.7500 ( 390 PWs) bands (ev): 1929 1930 -1.9592 2.4377 5.5549 7.2157 1931 1932 k =-0.0833 0.2500-0.0833 ( 373 PWs) bands (ev): 1933 1934 -5.4174 7.7127 8.8692 9.1192 1935 1936 k = 0.7500-0.2500-0.7500 ( 390 PWs) bands (ev): 1937 1938 -1.9592 2.4377 5.5549 7.2157 1939 1940 k = 1.4167-0.2500-0.0833 ( 389 PWs) bands (ev): 1941 1942 -3.3667 4.1987 6.4925 7.6284 1943 1944 k = 0.7500 0.2500 0.7500 ( 390 PWs) bands (ev): 1945 1946 -1.9592 2.4377 5.5549 7.2157 1947 1948 k = 1.4167 0.2500 1.4167 ( 389 PWs) bands (ev): 1949 1950 -2.0193 1.4866 6.4312 8.0155 1951 1952 k =-0.7500 0.7500-0.2500 ( 390 PWs) bands (ev): 1953 1954 -1.9592 2.4377 5.5549 7.2157 1955 1956 k =-0.0833 0.7500 0.4167 ( 390 PWs) bands (ev): 1957 1958 -1.7086 2.6448 4.9028 6.5982 1959 1960 k =-0.7500-0.7500 0.2500 ( 390 PWs) bands (ev): 1961 1962 -1.9592 2.4377 5.5549 7.2157 1963 1964 k =-0.0833-0.7500 0.9167 ( 388 PWs) bands (ev): 1965 1966 -1.0058 2.2337 4.9285 6.1353 1967 1968 k = 0.7500 0.7500 0.2500 ( 390 PWs) bands (ev): 1969 1970 -1.9592 2.4377 5.5549 7.2157 1971 1972 k = 1.4167 0.7500 0.9167 ( 381 PWs) bands (ev): 1973 1974 -4.3684 5.2837 7.4034 8.7647 1975 1976 k = 0.7500-0.7500-0.2500 ( 390 PWs) bands (ev): 1977 1978 -1.9592 2.4377 5.5549 7.2157 1979 1980 k = 1.4167-0.7500 0.4167 ( 386 PWs) bands (ev): 1981 1982 -2.5703 2.0169 7.0014 8.0735 1983 1984 k =-0.5000 0.0000-0.5000 ( 399 PWs) bands (ev): 1985 1986 -2.8866 3.5608 5.1692 8.3481 1987 1988 k = 0.1667-0.0000 0.1667 ( 379 PWs) bands (ev): 1989 1990 -5.5520 8.0675 8.8339 9.5030 1991 1992 k = 0.5000-0.5000 0.0000 ( 399 PWs) bands (ev): 1993 1994 -2.8866 3.5608 5.1692 8.3481 1995 1996 k = 1.1667-0.5000 0.6667 ( 387 PWs) bands (ev): 1997 1998 -3.5099 3.5442 7.1149 8.3945 1999 2000 k = 0.0000-0.5000-0.5000 ( 399 PWs) bands (ev): 2001 2002 -2.8866 3.5608 5.1692 8.3481 2003 2004 k = 0.6667-0.5000 0.1667 ( 387 PWs) bands (ev): 2005 2006 -1.9209 2.0242 5.5548 7.5356 2007 2008 k =-0.5000 0.0000 0.5000 ( 399 PWs) bands (ev): 2009 2010 -2.8866 3.5608 5.1692 8.3481 2011 2012 k = 0.1667-0.0000 1.1667 ( 392 PWs) bands (ev): 2013 2014 -1.6677 2.7380 5.9750 6.1639 2015 2016 k = 0.5000 0.5000 0.0000 ( 399 PWs) bands (ev): 2017 2018 -2.8866 3.5608 5.1692 8.3481 2019 2020 k = 1.1667 0.5000 0.6667 ( 387 PWs) bands (ev): 2021 2022 -3.5099 3.5442 7.1149 8.3945 2023 2024 k =-0.5000 0.5000 0.0000 ( 399 PWs) bands (ev): 2025 2026 -2.8866 3.5608 5.1692 8.3481 2027 2028 k = 0.1667 0.5000 0.6667 ( 387 PWs) bands (ev): 2029 2030 -1.9209 2.0242 5.5548 7.5356 2031 2032 k = 0.0000 0.0000 1.0000 ( 388 PWs) bands (ev): 2033 2034 -0.8872 1.7005 6.3292 6.3292 2035 2036 k = 0.6667-0.0000 1.6667 ( 397 PWs) bands (ev): 2037 2038 -2.5612 3.5488 5.4092 7.0997 2039 2040 k = 0.5000-1.0000 0.0000 ( 396 PWs) bands (ev): 2041 2042 -0.6547 2.4700 4.5239 4.8147 2043 2044 k = 1.1667-1.0000 0.6667 ( 381 PWs) bands (ev): 2045 2046 -5.0178 6.8212 8.0032 9.0201 2047 2048 k = 0.0000 0.5000 1.0000 ( 396 PWs) bands (ev): 2049 2050 -0.6547 2.4700 4.5239 4.8147 2051 2052 k = 0.6667 0.5000 1.6667 ( 390 PWs) bands (ev): 2053 2054 -2.0439 1.2849 6.9788 7.9427 2055 2056 highest occupied level (ev): 9.5521 2057 2058 Writing output data file ./_ph0/sic.q_4/sic.save/ 2059 2060 -- 2061 2062 bravais-lattice index = 2 2063 lattice parameter (alat) = 8.2370 a.u. 2064 unit-cell volume = 139.7163 (a.u.)^3 2065 number of atoms/cell = 2 2066 number of atomic types = 2 2067 kinetic-energy cut-off = 30.0000 Ry 2068 charge density cut-off = 120.0000 Ry 2069 convergence threshold = 1.0E-14 2070 beta = 0.7000 2071 number of iterations used = 4 2072 Exchange-correlation= PBE 2073 ( 1 4 3 4 0 0 0) 2074 2075 2076 celldm(1)= 8.23700 celldm(2)= 0.00000 celldm(3)= 0.00000 2077 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 2078 2079 crystal axes: (cart. coord. in units of alat) 2080 a(1) = ( -0.5000 0.0000 0.5000 ) 2081 a(2) = ( 0.0000 0.5000 0.5000 ) 2082 a(3) = ( -0.5000 0.5000 0.0000 ) 2083 2084 reciprocal axes: (cart. coord. in units 2 pi/alat) 2085 b(1) = ( -1.0000 -1.0000 1.0000 ) 2086 b(2) = ( 1.0000 1.0000 1.0000 ) 2087 b(3) = ( -1.0000 1.0000 -1.0000 ) 2088 2089 2090 Atoms inside the unit cell: 2091 2092 Cartesian axes 2093 2094 site n. atom mass positions (alat units) 2095 1 Si 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2096 2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 ) 2097 2098 Computing dynamical matrix for 2099 q = ( 0.6666667 -0.0000000 0.6666667 ) 2100 2101 2 Sym.Ops. (no q -> -q+G ) 2102 2103 2104 G cutoff = 206.2337 ( 3119 G-vectors) FFT grid: ( 24, 24, 24) 2105 number of k points= 80 2106 2107 PseudoPot. # 1 for Si read from file: 2108 ../../pseudo/Si.pbe-nl-kjpaw_psl.1.0.0.UPF 2109 MD5 check sum: 3686bff6734aab787fb18a3c8374d51f 2110 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 2111 Generated using "atomic" code by A. Dal Corso v.6.3 2112 Shape of augmentation charge: PSQ 2113 Using radial grid of 1141 points, 4 beta functions with: 2114 l(1) = 0 2115 l(2) = 0 2116 l(3) = 1 2117 l(4) = 1 2118 Q(r) pseudized with 0 coefficients 2119 2120 2121 PseudoPot. # 2 for C read from file: 2122 ../../pseudo/C.pbe-n-kjpaw_psl.1.0.0.UPF 2123 MD5 check sum: 5f16ad9a65e90284d1d834d4ab3b0f7d 2124 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 2125 Generated using "atomic" code by A. Dal Corso v.6.3 2126 Shape of augmentation charge: PSQ 2127 Using radial grid of 1073 points, 4 beta functions with: 2128 l(1) = 0 2129 l(2) = 0 2130 l(3) = 1 2131 l(4) = 1 2132 Q(r) pseudized with 0 coefficients 2133 2134 2135 Mode symmetry, C_s (m) point group: 2136 2137 2138 Atomic displacements: 2139 There are 6 irreducible representations 2140 2141 Representation 1 1 modes -A' To be done 2142 2143 Representation 2 1 modes -A' To be done 2144 2145 Representation 3 1 modes -A' To be done 2146 2147 Representation 4 1 modes -A' To be done 2148 2149 Representation 5 1 modes -A'' To be done 2150 2151 Representation 6 1 modes -A'' To be done 2152 2153 2154 2155 Alpha used in Ewald sum = 1.3000 2156 PHONON : 59.13s CPU 1m 0.71s WALL 2157 2158 2159 2160 Representation # 1 mode # 1 2161 2162 Self-consistent Calculation 2163 2164 iter # 1 total cpu time : 61.2 secs av.it.: 6.0 2165 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.659E-05 2166 2167 iter # 2 total cpu time : 61.7 secs av.it.: 9.0 2168 thresh= 5.156E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.237E-05 2169 2170 iter # 3 total cpu time : 62.2 secs av.it.: 8.3 2171 thresh= 5.689E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.290E-07 2172 2173 iter # 4 total cpu time : 62.7 secs av.it.: 8.5 2174 thresh= 7.273E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.141E-08 2175 2176 iter # 5 total cpu time : 63.2 secs av.it.: 8.6 2177 thresh= 1.463E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.775E-09 2178 2179 iter # 6 total cpu time : 63.7 secs av.it.: 8.6 2180 thresh= 4.213E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.444E-11 2181 2182 iter # 7 total cpu time : 64.3 secs av.it.: 8.6 2183 thresh= 5.868E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.491E-12 2184 2185 iter # 8 total cpu time : 64.8 secs av.it.: 8.7 2186 thresh= 1.221E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.158E-13 2187 2188 iter # 9 total cpu time : 65.3 secs av.it.: 8.3 2189 thresh= 6.449E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.735E-14 2190 2191 iter # 10 total cpu time : 65.8 secs av.it.: 8.9 2192 thresh= 1.317E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.854E-15 2193 2194 End of self-consistent calculation 2195 2196 Convergence has been achieved 2197 2198 2199 Representation # 2 mode # 2 2200 2201 Self-consistent Calculation 2202 2203 iter # 1 total cpu time : 66.3 secs av.it.: 6.3 2204 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.379E-05 2205 2206 iter # 2 total cpu time : 66.8 secs av.it.: 8.9 2207 thresh= 7.987E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.617E-05 2208 2209 iter # 3 total cpu time : 67.3 secs av.it.: 8.5 2210 thresh= 5.115E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.367E-07 2211 2212 iter # 4 total cpu time : 67.8 secs av.it.: 8.4 2213 thresh= 9.678E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.957E-08 2214 2215 iter # 5 total cpu time : 68.3 secs av.it.: 8.2 2216 thresh= 2.227E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.724E-09 2217 2218 iter # 6 total cpu time : 68.8 secs av.it.: 8.7 2219 thresh= 4.153E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.824E-10 2220 2221 iter # 7 total cpu time : 69.3 secs av.it.: 8.5 2222 thresh= 1.350E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.824E-12 2223 2224 iter # 8 total cpu time : 69.8 secs av.it.: 8.3 2225 thresh= 2.413E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.926E-13 2226 2227 iter # 9 total cpu time : 70.4 secs av.it.: 8.8 2228 thresh= 5.409E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.696E-14 2229 2230 iter # 10 total cpu time : 70.9 secs av.it.: 8.2 2231 thresh= 2.167E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.298E-15 2232 2233 End of self-consistent calculation 2234 2235 Convergence has been achieved 2236 2237 2238 Representation # 3 mode # 3 2239 2240 Self-consistent Calculation 2241 2242 iter # 1 total cpu time : 71.4 secs av.it.: 6.5 2243 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.016E-04 2244 2245 iter # 2 total cpu time : 71.9 secs av.it.: 8.8 2246 thresh= 1.008E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.543E-05 2247 2248 iter # 3 total cpu time : 72.4 secs av.it.: 8.1 2249 thresh= 8.685E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.455E-07 2250 2251 iter # 4 total cpu time : 72.9 secs av.it.: 8.7 2252 thresh= 8.634E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.375E-08 2253 2254 iter # 5 total cpu time : 73.4 secs av.it.: 8.3 2255 thresh= 3.062E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.593E-09 2256 2257 iter # 6 total cpu time : 73.9 secs av.it.: 8.7 2258 thresh= 3.991E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.264E-10 2259 2260 iter # 7 total cpu time : 74.4 secs av.it.: 8.6 2261 thresh= 1.124E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.577E-12 2262 2263 iter # 8 total cpu time : 74.9 secs av.it.: 8.3 2264 thresh= 1.891E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.709E-13 2265 2266 iter # 9 total cpu time : 75.4 secs av.it.: 8.5 2267 thresh= 6.090E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.013E-13 2268 2269 iter # 10 total cpu time : 75.9 secs av.it.: 8.7 2270 thresh= 3.183E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.022E-14 2271 2272 iter # 11 total cpu time : 76.4 secs av.it.: 8.3 2273 thresh= 1.011E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.589E-16 2274 2275 End of self-consistent calculation 2276 2277 Convergence has been achieved 2278 2279 2280 Representation # 4 mode # 4 2281 2282 Self-consistent Calculation 2283 2284 iter # 1 total cpu time : 76.9 secs av.it.: 5.9 2285 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.665E-05 2286 2287 iter # 2 total cpu time : 77.4 secs av.it.: 9.0 2288 thresh= 5.163E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.313E-05 2289 2290 iter # 3 total cpu time : 78.0 secs av.it.: 8.3 2291 thresh= 5.756E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.079E-07 2292 2293 iter # 4 total cpu time : 78.5 secs av.it.: 8.5 2294 thresh= 7.127E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.154E-08 2295 2296 iter # 5 total cpu time : 79.0 secs av.it.: 8.6 2297 thresh= 1.468E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.692E-09 2298 2299 iter # 6 total cpu time : 79.5 secs av.it.: 8.6 2300 thresh= 4.114E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.718E-11 2301 2302 iter # 7 total cpu time : 80.0 secs av.it.: 8.5 2303 thresh= 6.098E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.573E-12 2304 2305 iter # 8 total cpu time : 80.5 secs av.it.: 8.7 2306 thresh= 1.254E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.253E-13 2307 2308 iter # 9 total cpu time : 81.0 secs av.it.: 8.3 2309 thresh= 6.521E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.857E-14 2310 2311 iter # 10 total cpu time : 81.5 secs av.it.: 8.9 2312 thresh= 1.363E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.125E-14 2313 2314 iter # 11 total cpu time : 82.0 secs av.it.: 8.7 2315 thresh= 1.061E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.364E-16 2316 2317 End of self-consistent calculation 2318 2319 Convergence has been achieved 2320 2321 2322 Representation # 5 mode # 5 2323 2324 Self-consistent Calculation 2325 2326 iter # 1 total cpu time : 82.5 secs av.it.: 5.9 2327 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.294E-05 2328 2329 iter # 2 total cpu time : 83.0 secs av.it.: 8.5 2330 thresh= 3.597E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.259E-07 2331 2332 iter # 3 total cpu time : 83.5 secs av.it.: 8.4 2333 thresh= 7.912E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.878E-08 2334 2335 iter # 4 total cpu time : 84.0 secs av.it.: 7.4 2336 thresh= 1.370E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.021E-10 2337 2338 iter # 5 total cpu time : 84.5 secs av.it.: 7.9 2339 thresh= 1.010E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.778E-12 2340 2341 iter # 6 total cpu time : 85.0 secs av.it.: 7.8 2342 thresh= 1.333E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.885E-16 2343 2344 End of self-consistent calculation 2345 2346 Convergence has been achieved 2347 2348 2349 Representation # 6 mode # 6 2350 2351 Self-consistent Calculation 2352 2353 iter # 1 total cpu time : 85.5 secs av.it.: 5.1 2354 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.450E-06 2355 2356 iter # 2 total cpu time : 86.0 secs av.it.: 8.4 2357 thresh= 1.204E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.509E-08 2358 2359 iter # 3 total cpu time : 86.5 secs av.it.: 8.2 2360 thresh= 3.084E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.554E-09 2361 2362 iter # 4 total cpu time : 87.0 secs av.it.: 8.1 2363 thresh= 8.096E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.545E-11 2364 2365 iter # 5 total cpu time : 87.5 secs av.it.: 8.4 2366 thresh= 3.931E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.986E-13 2367 2368 iter # 6 total cpu time : 88.0 secs av.it.: 8.0 2369 thresh= 5.465E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.051E-15 2370 2371 End of self-consistent calculation 2372 2373 Convergence has been achieved 2374 2375 Number of q in the star = 12 2376 List of q in the star: 2377 1 0.666666667 0.000000000 0.666666667 2378 2 -0.666666667 0.000000000 -0.666666667 2379 3 0.666666667 -0.666666667 0.000000000 2380 4 0.000000000 -0.666666667 0.666666667 2381 5 0.000000000 -0.666666667 -0.666666667 2382 6 -0.666666667 0.000000000 0.666666667 2383 7 0.666666667 0.666666667 0.000000000 2384 8 -0.666666667 -0.666666667 0.000000000 2385 9 -0.666666667 0.666666667 0.000000000 2386 10 0.666666667 0.000000000 -0.666666667 2387 11 0.000000000 0.666666667 0.666666667 2388 12 0.000000000 0.666666667 -0.666666667 2389 2390 Diagonalizing the dynamical matrix 2391 2392 q = ( 0.666666667 -0.000000000 0.666666667 ) 2393 2394 ************************************************************************** 2395 freq ( 1) = 9.741591 [THz] = 324.944489 [cm-1] 2396 freq ( 2) = 13.834959 [THz] = 461.484549 [cm-1] 2397 freq ( 3) = 15.856450 [THz] = 528.914244 [cm-1] 2398 freq ( 4) = 20.958784 [THz] = 699.109783 [cm-1] 2399 freq ( 5) = 21.846922 [THz] = 728.734875 [cm-1] 2400 freq ( 6) = 24.618130 [THz] = 821.172417 [cm-1] 2401 ************************************************************************** 2402 2403 Mode symmetry, C_s (m) point group: 2404 2405 freq ( 1 - 1) = 324.9 [cm-1] --> A'' 2406 freq ( 2 - 2) = 461.5 [cm-1] --> A' 2407 freq ( 3 - 3) = 528.9 [cm-1] --> A' 2408 freq ( 4 - 4) = 699.1 [cm-1] --> A' 2409 freq ( 5 - 5) = 728.7 [cm-1] --> A'' 2410 freq ( 6 - 6) = 821.2 [cm-1] --> A' 2411 2412 init_run : 0.55s CPU 0.56s WALL ( 3 calls) 2413 electrons : 1.12s CPU 1.22s WALL ( 3 calls) 2414 2415 Called by init_run: 2416 wfcinit : 0.00s CPU 0.00s WALL ( 3 calls) 2417 potinit : 0.16s CPU 0.16s WALL ( 3 calls) 2418 hinit0 : 0.38s CPU 0.38s WALL ( 3 calls) 2419 2420 Called by electrons: 2421 c_bands : 1.12s CPU 1.22s WALL ( 3 calls) 2422 v_of_rho : 0.01s CPU 0.02s WALL ( 4 calls) 2423 newd : 0.01s CPU 0.01s WALL ( 4 calls) 2424 PAW_pot : 0.20s CPU 0.20s WALL ( 4 calls) 2425 2426 Called by c_bands: 2427 init_us_2 : 0.37s CPU 0.40s WALL ( 5222 calls) 2428 cegterg : 0.92s CPU 0.97s WALL ( 172 calls) 2429 2430 Called by sum_band: 2431 2432 Called by *egterg: 2433 cdiaghg : 0.10s CPU 0.11s WALL ( 2053 calls) 2434 h_psi : 15.31s CPU 16.16s WALL ( 47074 calls) 2435 s_psi : 0.90s CPU 0.95s WALL ( 96633 calls) 2436 g_psi : 0.01s CPU 0.01s WALL ( 1881 calls) 2437 2438 Called by h_psi: 2439 h_psi:calbec : 0.49s CPU 0.52s WALL ( 47074 calls) 2440 vloc_psi : 14.14s CPU 14.92s WALL ( 47074 calls) 2441 add_vuspsi : 0.45s CPU 0.47s WALL ( 47074 calls) 2442 2443 General routines 2444 calbec : 0.93s CPU 0.99s WALL ( 107751 calls) 2445 fft : 0.13s CPU 0.13s WALL ( 3436 calls) 2446 ffts : 0.02s CPU 0.03s WALL ( 744 calls) 2447 fftw : 13.26s CPU 14.07s WALL ( 415394 calls) 2448 davcio : 0.30s CPU 0.40s WALL ( 25462 calls) 2449 2450 Parallel routines 2451 2452 PHONON : 1m25.61s CPU 1m28.05s WALL 2453 2454 INITIALIZATION: 2455 phq_setup : 0.06s CPU 0.06s WALL ( 4 calls) 2456 phq_init : 0.98s CPU 1.01s WALL ( 4 calls) 2457 2458 phq_init : 0.98s CPU 1.01s WALL ( 4 calls) 2459 set_drhoc : 0.45s CPU 0.45s WALL ( 12 calls) 2460 init_vloc : 0.00s CPU 0.00s WALL ( 4 calls) 2461 init_us_1 : 0.42s CPU 0.42s WALL ( 4 calls) 2462 newd : 0.01s CPU 0.01s WALL ( 4 calls) 2463 dvanqq : 0.07s CPU 0.07s WALL ( 4 calls) 2464 drho : 0.32s CPU 0.33s WALL ( 4 calls) 2465 2466 DYNAMICAL MATRIX: 2467 dynmat0 : 0.34s CPU 0.35s WALL ( 4 calls) 2468 phqscf : 75.69s CPU 77.72s WALL ( 4 calls) 2469 dynmatrix : 0.00s CPU 0.02s WALL ( 4 calls) 2470 2471 phqscf : 75.69s CPU 77.72s WALL ( 4 calls) 2472 solve_linter : 75.53s CPU 77.47s WALL ( 18 calls) 2473 drhodv : 0.09s CPU 0.09s WALL ( 18 calls) 2474 2475 dynmat0 : 0.34s CPU 0.35s WALL ( 4 calls) 2476 dynmat_us : 0.03s CPU 0.03s WALL ( 4 calls) 2477 d2ionq : 0.00s CPU 0.00s WALL ( 4 calls) 2478 dynmatcc : 0.31s CPU 0.31s WALL ( 4 calls) 2479 2480 dynmat_us : 0.03s CPU 0.03s WALL ( 4 calls) 2481 addusdynmat : 0.00s CPU 0.00s WALL ( 4 calls) 2482 2483 phqscf : 75.69s CPU 77.72s WALL ( 4 calls) 2484 solve_linter : 75.53s CPU 77.47s WALL ( 18 calls) 2485 2486 solve_linter : 75.53s CPU 77.47s WALL ( 18 calls) 2487 dvqpsi_us : 0.32s CPU 0.34s WALL ( 612 calls) 2488 ortho : 0.17s CPU 0.18s WALL ( 4686 calls) 2489 cgsolve : 17.30s CPU 18.25s WALL ( 4686 calls) 2490 incdrhoscf : 2.12s CPU 2.31s WALL ( 4686 calls) 2491 addusddens : 0.67s CPU 0.68s WALL ( 162 calls) 2492 vpsifft : 1.57s CPU 1.70s WALL ( 3954 calls) 2493 dv_of_drho : 0.19s CPU 0.20s WALL ( 201 calls) 2494 mix_pot : 0.09s CPU 0.24s WALL ( 150 calls) 2495 psymdvscf : 0.57s CPU 0.57s WALL ( 144 calls) 2496 newdq : 0.73s CPU 0.73s WALL ( 150 calls) 2497 adddvscf : 0.06s CPU 0.06s WALL ( 4074 calls) 2498 drhodvus : 0.00s CPU 0.00s WALL ( 18 calls) 2499 2500 dvqpsi_us : 0.32s CPU 0.34s WALL ( 612 calls) 2501 dvqpsi_us_on : 0.04s CPU 0.05s WALL ( 612 calls) 2502 2503 cgsolve : 17.30s CPU 18.25s WALL ( 4686 calls) 2504 ch_psi : 16.90s CPU 17.82s WALL ( 44849 calls) 2505 2506 ch_psi : 16.90s CPU 17.82s WALL ( 44849 calls) 2507 h_psi : 15.31s CPU 16.16s WALL ( 47074 calls) 2508 last : 1.51s CPU 1.60s WALL ( 44849 calls) 2509 2510 h_psi : 15.31s CPU 16.16s WALL ( 47074 calls) 2511 add_vuspsi : 0.45s CPU 0.47s WALL ( 47074 calls) 2512 2513 incdrhoscf : 2.12s CPU 2.31s WALL ( 4686 calls) 2514 addusdbec : 0.08s CPU 0.09s WALL ( 5250 calls) 2515 2516 drhodvus : 0.00s CPU 0.00s WALL ( 18 calls) 2517 2518 General routines 2519 calbec : 0.93s CPU 0.99s WALL ( 107751 calls) 2520 fft : 0.13s CPU 0.13s WALL ( 3436 calls) 2521 ffts : 0.02s CPU 0.03s WALL ( 744 calls) 2522 fftw : 13.26s CPU 14.07s WALL ( 415394 calls) 2523 davcio : 0.30s CPU 0.40s WALL ( 25462 calls) 2524 write_rec : 0.13s CPU 0.51s WALL ( 168 calls) 2525 2526 2527 PHONON : 1m25.61s CPU 1m28.05s WALL 2528 2529 2530 This run was terminated on: 1:16:12 25Mar2020 2531 2532=------------------------------------------------------------------------------= 2533 JOB DONE. 2534=------------------------------------------------------------------------------= 2535TACC: Shutdown complete. Exiting. 2536