1 2 Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 16:28:17 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 file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized 27 28 Parallelization info 29 -------------------- 30 sticks: dense smooth PW G-vecs: dense smooth PW 31 Min 118 40 15 1683 362 82 32 Max 119 41 16 1684 366 83 33 Sum 475 163 61 6735 1459 331 34 35 36 Calculation of q = 0.0000000 0.0000000 0.0000000 37 38 phonons of C at Gamma 39 40 bravais-lattice index = 2 41 lattice parameter (alat) = 6.7400 a.u. 42 unit-cell volume = 76.5455 (a.u.)^3 43 number of atoms/cell = 2 44 number of atomic types = 1 45 kinetic-energy cut-off = 27.0000 Ry 46 charge density cut-off = 300.0000 Ry 47 convergence threshold = 1.0E-14 48 beta = 0.7000 49 number of iterations used = 4 50 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) 51 Noncollinear calculation without spin-orbit 52 53 celldm(1)= 6.74000 celldm(2)= 0.00000 celldm(3)= 0.00000 54 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 55 56 crystal axes: (cart. coord. in units of alat) 57 a(1) = ( -0.5000 0.0000 0.5000 ) 58 a(2) = ( 0.0000 0.5000 0.5000 ) 59 a(3) = ( -0.5000 0.5000 0.0000 ) 60 61 reciprocal axes: (cart. coord. in units 2 pi/alat) 62 b(1) = ( -1.0000 -1.0000 1.0000 ) 63 b(2) = ( 1.0000 1.0000 1.0000 ) 64 b(3) = ( -1.0000 1.0000 -1.0000 ) 65 66 67 Atoms inside the unit cell: 68 69 Cartesian axes 70 71 site n. atom mass positions (alat units) 72 1 C 12.0107 tau( 1) = ( 0.00000 0.00000 0.00000 ) 73 2 C 12.0107 tau( 2) = ( 0.25000 0.25000 0.25000 ) 74 75 Computing dynamical matrix for 76 q = ( 0.0000000 0.0000000 0.0000000 ) 77 78 24 Sym.Ops. (no q -> -q+G ) 79 80 81 G cutoff = 345.2084 ( 1684 G-vectors) FFT grid: ( 27, 27, 27) 82 G cutoff = 124.2750 ( 366 G-vectors) smooth grid: ( 15, 15, 15) 83 number of k points= 20 84 cart. coord. in units 2pi/alat 85 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0156250 86 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0468750 87 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0468750 88 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0468750 89 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0468750 90 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0937500 91 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0937500 92 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0468750 93 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0156250 94 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0468750 95 k( 11) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0156250 96 k( 12) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0468750 97 k( 13) = ( -0.3750000 0.3750000 -0.6250000), wk = 0.0468750 98 k( 14) = ( -0.1250000 0.1250000 -0.3750000), wk = 0.0468750 99 k( 15) = ( 0.1250000 -0.6250000 -0.1250000), wk = 0.0468750 100 k( 16) = ( -0.6250000 0.1250000 -0.8750000), wk = 0.0937500 101 k( 17) = ( -0.3750000 -0.1250000 -0.6250000), wk = 0.0937500 102 k( 18) = ( 0.1250000 0.8750000 -0.1250000), wk = 0.0468750 103 k( 19) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0156250 104 k( 20) = ( -0.3750000 0.3750000 -1.1250000), wk = 0.0468750 105 106 PseudoPot. # 1 for C read from file: 107 ./C.pz-rrkjus.UPF 108 MD5 check sum: a648be5dbf3fafdfb4e35f5396849845 109 Pseudo is Ultrasoft, Zval = 4.0 110 Generated by new atomic code, or converted to UPF format 111 Using radial grid of 1425 points, 4 beta functions with: 112 l(1) = 0 113 l(2) = 0 114 l(3) = 1 115 l(4) = 1 116 Q(r) pseudized with 0 coefficients 117 118 119 Mode symmetry, T_d (-43m) point group: 120 121 122 Electric field: 123 Dielectric constant 124 Born effective charges as d Force / d E 125 126 127 Atomic displacements: 128 There are 2 irreducible representations 129 130 Representation 1 3 modes -T_2 G_15 P_4 To be done 131 132 Representation 2 3 modes -T_2 G_15 P_4 To be done 133 134 135 136 Alpha used in Ewald sum = 2.8000 137 PHONON : 0.57s CPU 0.68s WALL 138 139 140 Electric Fields Calculation 141 142 iter # 1 total cpu time : 2.9 secs av.it.: 6.1 143 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.236E-09 144 145 iter # 2 total cpu time : 4.1 secs av.it.: 12.4 146 thresh= 3.516E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.573E-11 147 148 iter # 3 total cpu time : 5.3 secs av.it.: 12.5 149 thresh= 3.966E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.271E-13 150 151 iter # 4 total cpu time : 6.5 secs av.it.: 12.6 152 thresh= 8.527E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.145E-15 153 154 End of electric fields calculation 155 156 Dielectric constant in cartesian axis 157 158 ( 5.755937720 -0.000000000 -0.000000000 ) 159 ( -0.000000000 5.755937720 0.000000000 ) 160 ( -0.000000000 -0.000000000 5.755937720 ) 161 162 Effective charges (d Force / dE) in cartesian axis 163 164 atom 1 C 165 Ex ( 0.04196 -0.00000 -0.00000 ) 166 Ey ( -0.00000 0.04196 -0.00000 ) 167 Ez ( -0.00000 -0.00000 0.04196 ) 168 atom 2 C 169 Ex ( 0.04194 -0.00000 -0.00000 ) 170 Ey ( 0.00000 0.04194 -0.00000 ) 171 Ez ( -0.00000 -0.00000 0.04194 ) 172 173 174 Representation # 1 modes # 1 2 3 175 176 Self-consistent Calculation 177 178 iter # 1 total cpu time : 8.1 secs av.it.: 7.0 179 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.925E-08 180 181 iter # 2 total cpu time : 9.4 secs av.it.: 12.8 182 thresh= 1.388E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.163E-11 183 184 iter # 3 total cpu time : 10.6 secs av.it.: 12.6 185 thresh= 7.185E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.762E-12 186 187 iter # 4 total cpu time : 11.8 secs av.it.: 11.9 188 thresh= 1.327E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.926E-14 189 190 iter # 5 total cpu time : 13.0 secs av.it.: 11.7 191 thresh= 1.981E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.248E-17 192 193 End of self-consistent calculation 194 195 Convergence has been achieved 196 197 198 Representation # 2 modes # 4 5 6 199 200 Self-consistent Calculation 201 202 iter # 1 total cpu time : 14.0 secs av.it.: 6.9 203 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.925E-08 204 205 iter # 2 total cpu time : 15.2 secs av.it.: 12.8 206 thresh= 1.387E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.088E-11 207 208 iter # 3 total cpu time : 16.4 secs av.it.: 12.4 209 thresh= 7.133E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.703E-12 210 211 iter # 4 total cpu time : 17.7 secs av.it.: 11.8 212 thresh= 1.305E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.928E-14 213 214 iter # 5 total cpu time : 19.3 secs av.it.: 11.8 215 thresh= 1.982E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.240E-17 216 217 End of self-consistent calculation 218 219 Convergence has been achieved 220 221 Number of q in the star = 1 222 List of q in the star: 223 1 0.000000000 0.000000000 0.000000000 224 225 Dielectric constant in cartesian axis 226 227 ( 5.755937720 -0.000000000 -0.000000000 ) 228 ( -0.000000000 5.755937720 0.000000000 ) 229 ( -0.000000000 -0.000000000 5.755937720 ) 230 231 Effective charges (d Force / dE) in cartesian axis 232 233 atom 1 C 234 Ex ( 0.04196 -0.00000 -0.00000 ) 235 Ey ( -0.00000 0.04196 -0.00000 ) 236 Ez ( -0.00000 -0.00000 0.04196 ) 237 atom 2 C 238 Ex ( 0.04194 -0.00000 -0.00000 ) 239 Ey ( 0.00000 0.04194 -0.00000 ) 240 Ez ( -0.00000 -0.00000 0.04194 ) 241 242 Diagonalizing the dynamical matrix 243 244 q = ( 0.000000000 0.000000000 0.000000000 ) 245 246 ************************************************************************** 247 freq ( 1) = 0.574223 [THz] = 19.154017 [cm-1] 248 freq ( 2) = 0.574223 [THz] = 19.154017 [cm-1] 249 freq ( 3) = 0.574223 [THz] = 19.154017 [cm-1] 250 freq ( 4) = 38.442176 [THz] = 1282.292969 [cm-1] 251 freq ( 5) = 38.442176 [THz] = 1282.292969 [cm-1] 252 freq ( 6) = 38.442176 [THz] = 1282.292969 [cm-1] 253 ************************************************************************** 254 255 Mode symmetry, T_d (-43m) [T_d (-43m) ] magnetic point group: 256 257 freq ( 1 - 3) = 19.2 [cm-1] --> T_2 G_15 P_4 I+R 258 freq ( 4 - 6) = 1282.3 [cm-1] --> T_2 G_15 P_4 I+R 259 260 PHONON : 16.51s CPU 19.57s WALL 261 262 INITIALIZATION: 263 phq_setup : 0.02s CPU 0.03s WALL ( 1 calls) 264 phq_init : 0.26s CPU 0.30s WALL ( 1 calls) 265 266 phq_init : 0.26s CPU 0.30s WALL ( 1 calls) 267 init_vloc : 0.01s CPU 0.01s WALL ( 1 calls) 268 init_us_1 : 0.10s CPU 0.13s WALL ( 1 calls) 269 newd : 0.00s CPU 0.00s WALL ( 1 calls) 270 dvanqq : 0.04s CPU 0.05s WALL ( 1 calls) 271 drho : 0.12s CPU 0.14s WALL ( 1 calls) 272 cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls) 273 274 DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: 275 solve_e : 5.00s CPU 5.78s WALL ( 1 calls) 276 dielec : 0.00s CPU 0.00s WALL ( 1 calls) 277 zstar_eu : 0.62s CPU 0.70s WALL ( 1 calls) 278 279 DYNAMICAL MATRIX: 280 dynmat0 : 0.03s CPU 0.04s WALL ( 1 calls) 281 phqscf : 10.30s CPU 12.37s WALL ( 1 calls) 282 dynmatrix : 0.01s CPU 0.02s WALL ( 1 calls) 283 284 phqscf : 10.30s CPU 12.37s WALL ( 1 calls) 285 solve_linter : 10.25s CPU 12.17s WALL ( 2 calls) 286 drhodv : 0.05s CPU 0.19s WALL ( 2 calls) 287 288 dynmat0 : 0.03s CPU 0.04s WALL ( 1 calls) 289 dynmat_us : 0.03s CPU 0.04s WALL ( 1 calls) 290 d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) 291 292 dynmat_us : 0.03s CPU 0.04s WALL ( 1 calls) 293 addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) 294 295 phqscf : 10.30s CPU 12.37s WALL ( 1 calls) 296 solve_linter : 10.25s CPU 12.17s WALL ( 2 calls) 297 298 solve_linter : 10.25s CPU 12.17s WALL ( 2 calls) 299 dvqpsi_us : 0.20s CPU 0.26s WALL ( 240 calls) 300 ortho : 0.15s CPU 0.16s WALL ( 900 calls) 301 cgsolve : 9.88s CPU 11.56s WALL ( 900 calls) 302 incdrhoscf : 0.50s CPU 0.69s WALL ( 900 calls) 303 addusddens : 0.14s CPU 0.15s WALL ( 12 calls) 304 vpsifft : 0.24s CPU 0.31s WALL ( 480 calls) 305 dv_of_drho : 0.08s CPU 0.14s WALL ( 45 calls) 306 mix_pot : 0.06s CPU 0.11s WALL ( 14 calls) 307 psymdvscf : 0.57s CPU 0.66s WALL ( 10 calls) 308 newdq : 0.17s CPU 0.28s WALL ( 14 calls) 309 adddvscf : 0.02s CPU 0.05s WALL ( 660 calls) 310 drhodvus : 0.02s CPU 0.03s WALL ( 2 calls) 311 312 dvqpsi_us : 0.20s CPU 0.26s WALL ( 240 calls) 313 dvqpsi_us_on : 0.09s CPU 0.12s WALL ( 240 calls) 314 315 cgsolve : 9.88s CPU 11.56s WALL ( 900 calls) 316 ch_psi : 9.46s CPU 11.09s WALL ( 12406 calls) 317 318 ch_psi : 9.46s CPU 11.09s WALL ( 12406 calls) 319 h_psi : 7.16s CPU 8.32s WALL ( 12406 calls) 320 last : 1.71s CPU 2.08s WALL ( 12406 calls) 321 322 h_psi : 7.16s CPU 8.32s WALL ( 12406 calls) 323 add_vuspsi : 0.61s CPU 0.61s WALL ( 12406 calls) 324 325 incdrhoscf : 0.50s CPU 0.69s WALL ( 900 calls) 326 327 drhodvus : 0.02s CPU 0.03s WALL ( 2 calls) 328 329 General routines 330 calbec : 1.44s CPU 1.90s WALL ( 30412 calls) 331 fft : 0.18s CPU 0.38s WALL ( 898 calls) 332 ffts : 0.02s CPU 0.02s WALL ( 634 calls) 333 fftw : 4.70s CPU 5.67s WALL ( 410064 calls) 334 davcio : 0.07s CPU 0.10s WALL ( 4442 calls) 335 write_rec : 0.02s CPU 0.04s WALL ( 16 calls) 336 337 338 PHONON : 16.51s CPU 19.57s WALL 339 340 341 This run was terminated on: 16:28:37 7Dec2016 342 343=------------------------------------------------------------------------------= 344 JOB DONE. 345=------------------------------------------------------------------------------= 346