1 2 Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13:43:37 3 4 This program is part of the open-source Quantum ESPRESSO suite 5 for quantum simulation of materials; please cite 6 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); 7 URL http://www.quantum-espresso.org", 8 in publications or presentations arising from this work. More details at 9 http://www.quantum-espresso.org/quote 10 11 Parallel version (MPI), running on 4 processors 12 R & G space division: proc/nbgrp/npool/nimage = 4 13 14 Reading data from directory: 15 /home/pietro/espresso-svn/tempdir/carbon.save 16 17 Info: using nr1, nr2, nr3 values from input 18 19 Info: using nr1, nr2, nr3 values from input 20 21 IMPORTANT: XC functional enforced from input : 22 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) 23 Any further DFT definition will be discarded 24 Please, verify this is what you really want 25 26 27 Parallelization info 28 -------------------- 29 sticks: dense smooth PW G-vecs: dense smooth PW 30 Min 115 40 15 1641 351 82 31 Max 117 41 16 1642 354 83 32 Sum 463 163 61 6567 1411 331 33 34 35 Check: negative/imaginary core charge= -0.000005 0.000000 36 37 Calculation of q = 1.0000000 0.0000000 0.0000000 38 39 Info: using nr1, nr2, nr3 values from input 40 41 Info: using nr1, nr2, nr3 values from input 42 43 Parallelization info 44 -------------------- 45 sticks: dense smooth PW G-vecs: dense smooth PW 46 Min 115 40 21 1641 351 132 47 Max 117 41 22 1642 354 135 48 Sum 463 163 85 6567 1411 531 49 50 51 Title: 52 phonons of C at X 53 54 55 bravais-lattice index = 2 56 lattice parameter (alat) = 6.6800 a.u. 57 unit-cell volume = 74.5194 (a.u.)^3 58 number of atoms/cell = 2 59 number of atomic types = 1 60 number of electrons = 8.00 61 number of Kohn-Sham states= 4 62 kinetic-energy cutoff = 27.0000 Ry 63 charge density cutoff = 300.0000 Ry 64 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) 65 66 celldm(1)= 6.680000 celldm(2)= 0.000000 celldm(3)= 0.000000 67 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 68 69 crystal axes: (cart. coord. in units of alat) 70 a(1) = ( -0.500000 0.000000 0.500000 ) 71 a(2) = ( 0.000000 0.500000 0.500000 ) 72 a(3) = ( -0.500000 0.500000 0.000000 ) 73 74 reciprocal axes: (cart. coord. in units 2 pi/alat) 75 b(1) = ( -1.000000 -1.000000 1.000000 ) 76 b(2) = ( 1.000000 1.000000 1.000000 ) 77 b(3) = ( -1.000000 1.000000 -1.000000 ) 78 79 80 PseudoPot. # 1 for C read from file: 81 ./C.pz-kjpaw.UPF 82 MD5 check sum: 414e6e825ae75add557e798061b49a04 83 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 84 Generated using "atomic" code by A. Dal Corso (espresso distribution) 85 Shape of augmentation charge: BESSEL 86 Using radial grid of 1073 points, 4 beta functions with: 87 l(1) = 0 88 l(2) = 0 89 l(3) = 1 90 l(4) = 1 91 Q(r) pseudized with 0 coefficients 92 93 94 atomic species valence mass pseudopotential 95 C 4.00 12.01070 C( 1.00) 96 97 48 Sym. Ops., with inversion, found 98 99 100 101 Cartesian axes 102 103 site n. atom positions (alat units) 104 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 105 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) 106 107 number of k points= 40 108 cart. coord. in units 2pi/alat 109 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 110 k( 2) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0000000 111 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1250000 112 k( 4) = ( 0.6250000 0.3750000 -0.1250000), wk = 0.0000000 113 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1250000 114 k( 6) = ( 1.3750000 -0.3750000 0.6250000), wk = 0.0000000 115 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1250000 116 k( 8) = ( 1.1250000 -0.1250000 0.3750000), wk = 0.0000000 117 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1250000 118 k( 10) = ( 0.8750000 0.6250000 0.1250000), wk = 0.0000000 119 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1250000 120 k( 12) = ( 1.6250000 -0.1250000 0.8750000), wk = 0.0000000 121 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1250000 122 k( 14) = ( 1.3750000 0.1250000 0.6250000), wk = 0.0000000 123 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1250000 124 k( 16) = ( 0.8750000 -0.8750000 0.1250000), wk = 0.0000000 125 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 126 k( 18) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0000000 127 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1250000 128 k( 20) = ( 1.3750000 -0.3750000 1.1250000), wk = 0.0000000 129 k( 21) = ( -0.1250000 -0.3750000 0.3750000), wk = 0.0625000 130 k( 22) = ( 0.8750000 -0.3750000 0.3750000), wk = 0.0000000 131 k( 23) = ( 0.6250000 0.3750000 -0.3750000), wk = 0.0625000 132 k( 24) = ( 1.6250000 0.3750000 -0.3750000), wk = 0.0000000 133 k( 25) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0625000 134 k( 26) = ( 1.3750000 0.1250000 -0.1250000), wk = 0.0000000 135 k( 27) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0625000 136 k( 28) = ( 1.6250000 0.1250000 -0.1250000), wk = 0.0000000 137 k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.1250000 138 k( 30) = ( 0.8750000 0.8750000 0.6250000), wk = 0.0000000 139 k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.1250000 140 k( 32) = ( 1.8750000 0.6250000 -0.1250000), wk = 0.0000000 141 k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.1250000 142 k( 34) = ( 1.1250000 0.6250000 0.3750000), wk = 0.0000000 143 k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.1250000 144 k( 36) = ( 1.6250000 0.3750000 0.1250000), wk = 0.0000000 145 k( 37) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0625000 146 k( 38) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0000000 147 k( 39) = ( 1.1250000 0.3750000 -0.3750000), wk = 0.0625000 148 k( 40) = ( 2.1250000 0.3750000 -0.3750000), wk = 0.0000000 149 150 Dense grid: 6567 G-vectors FFT dimensions: ( 32, 32, 32) 151 152 Smooth grid: 1411 G-vectors FFT dimensions: ( 15, 15, 15) 153 154 Estimated max dynamical RAM per process > 0.77Mb 155 156 Estimated total allocated dynamical RAM > 3.06Mb 157 158 Check: negative/imaginary core charge= -0.000005 0.000000 159 160 The potential is recalculated from file : 161 /home/pietro/espresso-svn/tempdir/_ph0/carbon.save/charge-density.dat 162 163 Starting wfc are 8 atomic wfcs 164 Checking if some PAW data can be deallocated... 165 166 Band Structure Calculation 167 Davidson diagonalization with overlap 168 169 ethr = 1.25E-10, avg # of iterations = 11.7 170 171 total cpu time spent up to now is 0.4 secs 172 173 End of band structure calculation 174 175 k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): 176 177 -7.6538 11.2130 13.0027 13.0027 178 179 k = 0.8750 0.1250 0.1250 ( 178 PWs) bands (ev): 180 181 -0.9281 2.9486 6.1002 7.5711 182 183 k =-0.3750 0.3750-0.1250 ( 173 PWs) bands (ev): 184 185 -5.3443 5.7928 9.2182 11.8188 186 187 k = 0.6250 0.3750-0.1250 ( 175 PWs) bands (ev): 188 189 -3.1174 3.6701 7.2810 9.4825 190 191 k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev): 192 193 -2.1992 0.8512 9.4650 10.0574 194 195 k = 1.3750-0.3750 0.6250 ( 172 PWs) bands (ev): 196 197 -2.1992 0.8512 9.4650 10.0574 198 199 k = 0.1250-0.1250 0.3750 ( 172 PWs) bands (ev): 200 201 -6.4897 8.5250 10.7067 11.6521 202 203 k = 1.1250-0.1250 0.3750 ( 180 PWs) bands (ev): 204 205 -0.1270 2.3914 5.0210 7.1187 206 207 k =-0.1250 0.6250 0.1250 ( 180 PWs) bands (ev): 208 209 -4.2071 6.0838 8.3417 8.6814 210 211 k = 0.8750 0.6250 0.1250 ( 180 PWs) bands (ev): 212 213 -0.1270 2.3914 5.0210 7.1187 214 215 k = 0.6250-0.1250 0.8750 ( 180 PWs) bands (ev): 216 217 -0.1270 2.3914 5.0210 7.1187 218 219 k = 1.6250-0.1250 0.8750 ( 180 PWs) bands (ev): 220 221 -0.1270 2.3914 5.0210 7.1187 222 223 k = 0.3750 0.1250 0.6250 ( 175 PWs) bands (ev): 224 225 -3.1174 3.6701 7.2810 9.4825 226 227 k = 1.3750 0.1250 0.6250 ( 178 PWs) bands (ev): 228 229 -1.1767 1.8657 5.7621 9.3468 230 231 k =-0.1250-0.8750 0.1250 ( 178 PWs) bands (ev): 232 233 -0.9281 2.9486 6.1002 7.5711 234 235 k = 0.8750-0.8750 0.1250 ( 178 PWs) bands (ev): 236 237 -0.9281 2.9486 6.1002 7.5711 238 239 k =-0.3750 0.3750 0.3750 ( 177 PWs) bands (ev): 240 241 -4.2308 2.7971 11.0868 11.0868 242 243 k = 0.6250 0.3750 0.3750 ( 172 PWs) bands (ev): 244 245 -2.1992 0.8512 9.4650 10.0574 246 247 k = 0.3750-0.3750 1.1250 ( 178 PWs) bands (ev): 248 249 -1.1767 1.8657 5.7621 9.3468 250 251 k = 1.3750-0.3750 1.1250 ( 175 PWs) bands (ev): 252 253 -3.1174 3.6701 7.2810 9.4825 254 255 k =-0.1250-0.3750 0.3750 ( 173 PWs) bands (ev): 256 257 -5.3443 5.7928 9.2182 11.8188 258 259 k = 0.8750-0.3750 0.3750 ( 178 PWs) bands (ev): 260 261 -1.1767 1.8657 5.7621 9.3468 262 263 k = 0.6250 0.3750-0.3750 ( 172 PWs) bands (ev): 264 265 -2.1992 0.8512 9.4650 10.0574 266 267 k = 1.6250 0.3750-0.3750 ( 177 PWs) bands (ev): 268 269 -4.2308 2.7971 11.0868 11.0868 270 271 k = 0.3750 0.1250-0.1250 ( 172 PWs) bands (ev): 272 273 -6.4897 8.5250 10.7067 11.6521 274 275 k = 1.3750 0.1250-0.1250 ( 180 PWs) bands (ev): 276 277 -4.2071 6.0838 8.3417 8.6814 278 279 k = 0.6250 0.1250-0.1250 ( 180 PWs) bands (ev): 280 281 -4.2071 6.0838 8.3417 8.6814 282 283 k = 1.6250 0.1250-0.1250 ( 172 PWs) bands (ev): 284 285 -6.4897 8.5250 10.7067 11.6521 286 287 k =-0.1250 0.8750 0.6250 ( 180 PWs) bands (ev): 288 289 -0.1270 2.3914 5.0210 7.1187 290 291 k = 0.8750 0.8750 0.6250 ( 172 PWs) bands (ev): 292 293 -6.4897 8.5250 10.7067 11.6521 294 295 k = 0.8750 0.6250-0.1250 ( 180 PWs) bands (ev): 296 297 -0.1270 2.3914 5.0210 7.1187 298 299 k = 1.8750 0.6250-0.1250 ( 180 PWs) bands (ev): 300 301 -4.2071 6.0838 8.3417 8.6814 302 303 k = 0.1250 0.6250 0.3750 ( 175 PWs) bands (ev): 304 305 -3.1174 3.6701 7.2810 9.4825 306 307 k = 1.1250 0.6250 0.3750 ( 175 PWs) bands (ev): 308 309 -3.1174 3.6701 7.2810 9.4825 310 311 k = 0.6250 0.3750 0.1250 ( 175 PWs) bands (ev): 312 313 -3.1174 3.6701 7.2810 9.4825 314 315 k = 1.6250 0.3750 0.1250 ( 173 PWs) bands (ev): 316 317 -5.3443 5.7928 9.2182 11.8188 318 319 k =-0.8750 0.1250-0.1250 ( 178 PWs) bands (ev): 320 321 -0.9281 2.9486 6.1002 7.5711 322 323 k = 0.1250 0.1250-0.1250 ( 172 PWs) bands (ev): 324 325 -7.6538 11.2130 13.0027 13.0027 326 327 k = 1.1250 0.3750-0.3750 ( 178 PWs) bands (ev): 328 329 -1.1767 1.8657 5.7621 9.3468 330 331 k = 2.1250 0.3750-0.3750 ( 173 PWs) bands (ev): 332 333 -5.3443 5.7928 9.2182 11.8188 334 335 highest occupied level (ev): 13.0027 336 337 Writing output data file carbon.save 338 339 phonons of C at X 340 341 bravais-lattice index = 2 342 lattice parameter (alat) = 6.6800 a.u. 343 unit-cell volume = 74.5194 (a.u.)^3 344 number of atoms/cell = 2 345 number of atomic types = 1 346 kinetic-energy cut-off = 27.0000 Ry 347 charge density cut-off = 300.0000 Ry 348 convergence threshold = 1.0E-14 349 beta = 0.7000 350 number of iterations used = 4 351 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) 352 353 354 celldm(1)= 6.68000 celldm(2)= 0.00000 celldm(3)= 0.00000 355 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 356 357 crystal axes: (cart. coord. in units of alat) 358 a(1) = ( -0.5000 0.0000 0.5000 ) 359 a(2) = ( 0.0000 0.5000 0.5000 ) 360 a(3) = ( -0.5000 0.5000 0.0000 ) 361 362 reciprocal axes: (cart. coord. in units 2 pi/alat) 363 b(1) = ( -1.0000 -1.0000 1.0000 ) 364 b(2) = ( 1.0000 1.0000 1.0000 ) 365 b(3) = ( -1.0000 1.0000 -1.0000 ) 366 367 368 Atoms inside the unit cell: 369 370 Cartesian axes 371 372 site n. atom mass positions (alat units) 373 1 C 12.0107 tau( 1) = ( 0.00000 0.00000 0.00000 ) 374 2 C 12.0107 tau( 2) = ( 0.25000 0.25000 0.25000 ) 375 376 Computing dynamical matrix for 377 q = ( 1.0000000 0.0000000 0.0000000 ) 378 379 17 Sym.Ops. (with q -> -q+G ) 380 381 382 G cutoff = 339.0896 ( 1642 G-vectors) FFT grid: ( 32, 32, 32) 383 G cutoff = 122.0722 ( 354 G-vectors) smooth grid: ( 15, 15, 15) 384 number of k points= 40 385 cart. coord. in units 2pi/alat 386 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 387 k( 2) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0000000 388 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1250000 389 k( 4) = ( 0.6250000 0.3750000 -0.1250000), wk = 0.0000000 390 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1250000 391 k( 6) = ( 1.3750000 -0.3750000 0.6250000), wk = 0.0000000 392 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1250000 393 k( 8) = ( 1.1250000 -0.1250000 0.3750000), wk = 0.0000000 394 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1250000 395 k( 10) = ( 0.8750000 0.6250000 0.1250000), wk = 0.0000000 396 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1250000 397 k( 12) = ( 1.6250000 -0.1250000 0.8750000), wk = 0.0000000 398 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1250000 399 k( 14) = ( 1.3750000 0.1250000 0.6250000), wk = 0.0000000 400 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1250000 401 k( 16) = ( 0.8750000 -0.8750000 0.1250000), wk = 0.0000000 402 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 403 k( 18) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0000000 404 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1250000 405 k( 20) = ( 1.3750000 -0.3750000 1.1250000), wk = 0.0000000 406 k( 21) = ( -0.1250000 -0.3750000 0.3750000), wk = 0.0625000 407 k( 22) = ( 0.8750000 -0.3750000 0.3750000), wk = 0.0000000 408 k( 23) = ( 0.6250000 0.3750000 -0.3750000), wk = 0.0625000 409 k( 24) = ( 1.6250000 0.3750000 -0.3750000), wk = 0.0000000 410 k( 25) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0625000 411 k( 26) = ( 1.3750000 0.1250000 -0.1250000), wk = 0.0000000 412 k( 27) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0625000 413 k( 28) = ( 1.6250000 0.1250000 -0.1250000), wk = 0.0000000 414 k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.1250000 415 k( 30) = ( 0.8750000 0.8750000 0.6250000), wk = 0.0000000 416 k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.1250000 417 k( 32) = ( 1.8750000 0.6250000 -0.1250000), wk = 0.0000000 418 k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.1250000 419 k( 34) = ( 1.1250000 0.6250000 0.3750000), wk = 0.0000000 420 k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.1250000 421 k( 36) = ( 1.6250000 0.3750000 0.1250000), wk = 0.0000000 422 k( 37) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0625000 423 k( 38) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0000000 424 k( 39) = ( 1.1250000 0.3750000 -0.3750000), wk = 0.0625000 425 k( 40) = ( 2.1250000 0.3750000 -0.3750000), wk = 0.0000000 426 427 PseudoPot. # 1 for C read from file: 428 ./C.pz-kjpaw.UPF 429 MD5 check sum: 414e6e825ae75add557e798061b49a04 430 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 431 Generated using "atomic" code by A. Dal Corso (espresso distribution) 432 Shape of augmentation charge: BESSEL 433 Using radial grid of 1073 points, 4 beta functions with: 434 l(1) = 0 435 l(2) = 0 436 l(3) = 1 437 l(4) = 1 438 Q(r) pseudized with 0 coefficients 439 440 441 442 Atomic displacements: 443 There are 3 irreducible representations 444 445 Representation 1 2 modes - To be done 446 447 Representation 2 2 modes - To be done 448 449 Representation 3 2 modes - To be done 450 451 452 453 Alpha used in Ewald sum = 2.8000 454 PHONON : 1.12s CPU 1.43s WALL 455 456 457 458 Representation # 1 modes # 1 2 459 460 Self-consistent Calculation 461 462 iter # 1 total cpu time : 1.8 secs av.it.: 6.7 463 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.331E-08 464 465 iter # 2 total cpu time : 2.1 secs av.it.: 11.2 466 thresh= 1.825E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.995E-09 467 468 iter # 3 total cpu time : 2.4 secs av.it.: 11.0 469 thresh= 5.472E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.689E-10 470 471 iter # 4 total cpu time : 2.8 secs av.it.: 10.2 472 thresh= 1.640E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.900E-13 473 474 iter # 5 total cpu time : 3.1 secs av.it.: 11.5 475 thresh= 6.245E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.037E-16 476 477 End of self-consistent calculation 478 479 Convergence has been achieved 480 481 482 Representation # 2 modes # 3 4 483 484 Self-consistent Calculation 485 486 iter # 1 total cpu time : 3.4 secs av.it.: 7.4 487 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.887E-06 488 489 iter # 2 total cpu time : 3.7 secs av.it.: 11.3 490 thresh= 1.699E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.048E-08 491 492 iter # 3 total cpu time : 4.0 secs av.it.: 11.0 493 thresh= 2.459E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.374E-10 494 495 iter # 4 total cpu time : 4.4 secs av.it.: 10.9 496 thresh= 2.894E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.209E-11 497 498 iter # 5 total cpu time : 4.6 secs av.it.: 9.1 499 thresh= 7.217E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.822E-15 500 501 End of self-consistent calculation 502 503 Convergence has been achieved 504 505 506 Representation # 3 modes # 5 6 507 508 Self-consistent Calculation 509 510 iter # 1 total cpu time : 4.9 secs av.it.: 7.5 511 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.552E-05 512 513 iter # 2 total cpu time : 5.3 secs av.it.: 11.1 514 thresh= 3.940E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.905E-06 515 516 iter # 3 total cpu time : 5.6 secs av.it.: 10.5 517 thresh= 3.147E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.810E-08 518 519 iter # 4 total cpu time : 6.1 secs av.it.: 10.5 520 thresh= 1.952E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.355E-10 521 522 iter # 5 total cpu time : 6.4 secs av.it.: 10.2 523 thresh= 2.087E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.463E-11 524 525 iter # 6 total cpu time : 6.7 secs av.it.: 9.8 526 thresh= 4.963E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.768E-14 527 528 iter # 7 total cpu time : 7.1 secs av.it.: 10.4 529 thresh= 3.125E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.784E-15 530 531 End of self-consistent calculation 532 533 Convergence has been achieved 534 535 Number of q in the star = 3 536 List of q in the star: 537 1 1.000000000 0.000000000 0.000000000 538 2 0.000000000 0.000000000 1.000000000 539 3 0.000000000 1.000000000 0.000000000 540 541 Diagonalizing the dynamical matrix 542 543 q = ( 1.000000000 0.000000000 0.000000000 ) 544 545 ************************************************************************** 546 freq ( 1) = 23.718499 [THz] = 791.163955 [cm-1] 547 freq ( 2) = 23.718499 [THz] = 791.163955 [cm-1] 548 freq ( 3) = 31.976134 [THz] = 1066.609020 [cm-1] 549 freq ( 4) = 31.976134 [THz] = 1066.609020 [cm-1] 550 freq ( 5) = 36.055300 [THz] = 1202.675339 [cm-1] 551 freq ( 6) = 36.055300 [THz] = 1202.675339 [cm-1] 552 ************************************************************************** 553 554 init_run : 0.11s CPU 0.16s WALL ( 1 calls) 555 electrons : 0.19s CPU 0.27s WALL ( 1 calls) 556 557 Called by init_run: 558 wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) 559 potinit : 0.02s CPU 0.04s WALL ( 1 calls) 560 561 Called by electrons: 562 c_bands : 0.19s CPU 0.27s WALL ( 1 calls) 563 v_of_rho : 0.01s CPU 0.00s WALL ( 2 calls) 564 newd : 0.00s CPU 0.01s WALL ( 2 calls) 565 PAW_pot : 0.02s CPU 0.04s WALL ( 2 calls) 566 567 Called by c_bands: 568 init_us_2 : 0.02s CPU 0.02s WALL ( 520 calls) 569 cegterg : 0.17s CPU 0.23s WALL ( 40 calls) 570 571 Called by sum_band: 572 573 Called by *egterg: 574 h_psi : 1.34s CPU 1.95s WALL ( 8641 calls) 575 s_psi : 0.18s CPU 0.24s WALL ( 17414 calls) 576 g_psi : 0.00s CPU 0.00s WALL ( 468 calls) 577 cdiaghg : 0.04s CPU 0.06s WALL ( 508 calls) 578 579 Called by h_psi: 580 h_psi:pot : 1.33s CPU 1.94s WALL ( 8641 calls) 581 h_psi:calbec : 0.13s CPU 0.23s WALL ( 8641 calls) 582 vloc_psi : 1.06s CPU 1.55s WALL ( 8641 calls) 583 add_vuspsi : 0.12s CPU 0.13s WALL ( 8641 calls) 584 585 General routines 586 calbec : 0.31s CPU 0.48s WALL ( 18974 calls) 587 fft : 0.06s CPU 0.15s WALL ( 341 calls) 588 ffts : 0.01s CPU 0.01s WALL ( 220 calls) 589 fftw : 0.94s CPU 1.42s WALL ( 72498 calls) 590 interpolate : 0.02s CPU 0.04s WALL ( 76 calls) 591 davcio : 0.03s CPU 0.04s WALL ( 3040 calls) 592 593 Parallel routines 594 fft_scatter : 0.50s CPU 0.87s WALL ( 73059 calls) 595 596 PHONON : 5.17s CPU 7.09s WALL 597 598 INITIALIZATION: 599 phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) 600 phq_init : 0.31s CPU 0.41s WALL ( 1 calls) 601 602 phq_init : 0.31s CPU 0.41s WALL ( 1 calls) 603 set_drhoc : 0.14s CPU 0.14s WALL ( 3 calls) 604 init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) 605 init_us_1 : 0.14s CPU 0.17s WALL ( 2 calls) 606 newd : 0.00s CPU 0.01s WALL ( 2 calls) 607 dvanqq : 0.04s CPU 0.05s WALL ( 1 calls) 608 drho : 0.04s CPU 0.07s WALL ( 1 calls) 609 610 DYNAMICAL MATRIX: 611 dynmat0 : 0.11s CPU 0.15s WALL ( 1 calls) 612 phqscf : 4.05s CPU 5.64s WALL ( 1 calls) 613 dynmatrix : 0.00s CPU 0.02s WALL ( 1 calls) 614 615 phqscf : 4.05s CPU 5.64s WALL ( 1 calls) 616 solve_linter : 4.04s CPU 5.61s WALL ( 3 calls) 617 drhodv : 0.01s CPU 0.02s WALL ( 3 calls) 618 619 dynmat0 : 0.11s CPU 0.15s WALL ( 1 calls) 620 dynmat_us : 0.01s CPU 0.02s WALL ( 1 calls) 621 d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) 622 dynmatcc : 0.09s CPU 0.10s WALL ( 1 calls) 623 624 dynmat_us : 0.01s CPU 0.02s WALL ( 1 calls) 625 addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) 626 627 phqscf : 4.05s CPU 5.64s WALL ( 1 calls) 628 solve_linter : 4.04s CPU 5.61s WALL ( 3 calls) 629 630 solve_linter : 4.04s CPU 5.61s WALL ( 3 calls) 631 dvqpsi_us : 0.04s CPU 0.05s WALL ( 120 calls) 632 ortho : 0.05s CPU 0.04s WALL ( 680 calls) 633 cgsolve : 1.84s CPU 2.65s WALL ( 680 calls) 634 incdrhoscf : 0.07s CPU 0.14s WALL ( 680 calls) 635 addusddens : 0.09s CPU 0.16s WALL ( 20 calls) 636 vpsifft : 0.08s CPU 0.09s WALL ( 560 calls) 637 dv_of_drho : 0.02s CPU 0.05s WALL ( 34 calls) 638 mix_pot : 0.03s CPU 0.04s WALL ( 17 calls) 639 psymdvscf : 0.97s CPU 1.16s WALL ( 17 calls) 640 newdq : 0.12s CPU 0.15s WALL ( 17 calls) 641 adddvscf : 0.01s CPU 0.01s WALL ( 560 calls) 642 drhodvus : 0.00s CPU 0.00s WALL ( 3 calls) 643 644 dvqpsi_us : 0.04s CPU 0.05s WALL ( 120 calls) 645 dvqpsi_us_on : 0.02s CPU 0.02s WALL ( 120 calls) 646 647 cgsolve : 1.84s CPU 2.65s WALL ( 680 calls) 648 ch_psi : 1.70s CPU 2.47s WALL ( 8093 calls) 649 650 ch_psi : 1.70s CPU 2.47s WALL ( 8093 calls) 651 h_psi : 1.34s CPU 1.95s WALL ( 8641 calls) 652 last : 0.33s CPU 0.49s WALL ( 8093 calls) 653 654 h_psi : 1.34s CPU 1.95s WALL ( 8641 calls) 655 add_vuspsi : 0.12s CPU 0.13s WALL ( 8641 calls) 656 657 incdrhoscf : 0.07s CPU 0.14s WALL ( 680 calls) 658 addusdbec : 0.03s CPU 0.03s WALL ( 800 calls) 659 660 drhodvus : 0.00s CPU 0.00s WALL ( 3 calls) 661 662 General routines 663 calbec : 0.31s CPU 0.48s WALL ( 18974 calls) 664 fft : 0.06s CPU 0.15s WALL ( 341 calls) 665 ffts : 0.01s CPU 0.01s WALL ( 220 calls) 666 fftw : 0.94s CPU 1.42s WALL ( 72498 calls) 667 davcio : 0.03s CPU 0.04s WALL ( 3040 calls) 668 write_rec : 0.02s CPU 0.04s WALL ( 20 calls) 669 670 671 PHONON : 5.17s CPU 7.09s WALL 672 673 674 This run was terminated on: 13:43:44 7Dec2016 675 676=------------------------------------------------------------------------------= 677 JOB DONE. 678=------------------------------------------------------------------------------= 679