1 2 Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13:57:37 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/ch4.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 H.pz-vbc.UPF: wavefunction(s) 1S renormalized 27 28 Parallelization info 29 -------------------- 30 sticks: dense smooth PW G-vecs: dense smooth PW 31 Min 342 342 86 9600 9600 1200 32 Max 343 343 88 9601 9601 1201 33 Sum 1369 1369 349 38401 38401 4801 34 35 36 Calculation of q = 0.0000000 0.0000000 0.0000000 37 38 39 40 bravais-lattice index = 1 41 lattice parameter (alat) = 10.3935 a.u. 42 unit-cell volume = 1122.7530 (a.u.)^3 43 number of atoms/cell = 5 44 number of atomic types = 2 45 kinetic-energy cut-off = 40.0000 Ry 46 charge density cut-off = 160.0000 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 52 53 celldm(1)= 10.39349 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) = ( 1.0000 0.0000 0.0000 ) 58 a(2) = ( 0.0000 1.0000 0.0000 ) 59 a(3) = ( 0.0000 0.0000 1.0000 ) 60 61 reciprocal axes: (cart. coord. in units 2 pi/alat) 62 b(1) = ( 1.0000 0.0000 0.0000 ) 63 b(2) = ( 0.0000 1.0000 0.0000 ) 64 b(3) = ( 0.0000 0.0000 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 H 1.0079 tau( 2) = ( 0.11520 0.11520 0.11520 ) 74 3 H 1.0079 tau( 3) = ( 0.11520 -0.11520 -0.11520 ) 75 4 H 1.0079 tau( 4) = ( -0.11520 -0.11520 0.11520 ) 76 5 H 1.0079 tau( 5) = ( -0.11520 0.11520 -0.11520 ) 77 78 Computing dynamical matrix for 79 q = ( 0.0000000 0.0000000 0.0000000 ) 80 81 25 Sym.Ops. (with q -> -q+G ) 82 83 84 G cutoff = 437.8074 ( 9600 G-vectors) FFT grid: ( 45, 45, 45) 85 number of k points= 1 86 cart. coord. in units 2pi/alat 87 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 88 89 PseudoPot. # 1 for C read from file: 90 ./C.pz-vbc.UPF 91 MD5 check sum: ab53dd623bfeb79c5a7b057bc96eae20 92 Pseudo is Norm-conserving, Zval = 4.0 93 Generated by new atomic code, or converted to UPF format 94 Using radial grid of 269 points, 1 beta functions with: 95 l(1) = 0 96 97 PseudoPot. # 2 for H read from file: 98 ./H.pz-vbc.UPF 99 MD5 check sum: 90becb985b714f09656c73597998d266 100 Pseudo is Norm-conserving, Zval = 1.0 101 Generated by new atomic code, or converted to UPF format 102 Using radial grid of 131 points, 0 beta functions with: 103 104 Mode symmetry, T_d (-43m) point group: 105 106 k=gamma and q=gamma tricks are used 107 108 109 Electric field: 110 Dielectric constant and polarizability 111 Born effective charges as d Force / d E 112 Frequency Dependent Polarizability at (Ry) 113 1.5000i 0.0000i 114 115 116 Atomic displacements: 117 There are 15 irreducible representations 118 119 Representation 1 1 modes -A To be done 120 121 Representation 2 1 modes -A To be done 122 123 Representation 3 1 modes -A To be done 124 125 Representation 4 1 modes -A To be done 126 127 Representation 5 1 modes -A To be done 128 129 Representation 6 1 modes -A To be done 130 131 Representation 7 1 modes - Calculated using symmetry 132 133 Representation 8 1 modes - Calculated using symmetry 134 135 Representation 9 1 modes - Calculated using symmetry 136 137 Representation 10 1 modes - Calculated using symmetry 138 139 Representation 11 1 modes - Calculated using symmetry 140 141 Representation 12 1 modes - Calculated using symmetry 142 143 Representation 13 1 modes - Calculated using symmetry 144 145 Representation 14 1 modes - Calculated using symmetry 146 147 Representation 15 1 modes - Calculated using symmetry 148 149 150 PHONON : 0.24s CPU 0.29s WALL 151 152 153 Frequency Dependent Polarizability Calculation 154 155 156 iter # 1 total cpu time : 1.6 secs av.it.: 6.0 157 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.812E-09 158 159 iter # 2 total cpu time : 4.5 secs av.it.: 24.7 160 thresh= 6.937E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.099E-11 161 162 iter # 3 total cpu time : 7.3 secs av.it.: 24.0 163 thresh= 4.581E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.526E-12 164 165 iter # 4 total cpu time : 10.1 secs av.it.: 23.0 166 thresh= 1.235E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.841E-14 167 168 iter # 5 total cpu time : 12.9 secs av.it.: 24.0 169 thresh= 1.357E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.486E-17 170 171 Polarizability in cartesian axis at frequency 1.50 172 173 ( 6.905085528 0.000000000 0.000000000 ) 174 ( 0.000000000 6.905085528 0.000000000 ) 175 ( 0.000000000 0.000000000 6.905085528 ) 176 177 178 Frequency 1.50000i Ry 179 180 181 Cartesian axis 182 183 Polarizability (a.u.)^3 Polarizability (A^3) 184 6.91 0.00 0.00 1.0232 0.0000 0.0000 185 0.00 6.91 0.00 0.0000 1.0232 0.0000 186 0.00 0.00 6.91 0.0000 0.0000 1.0232 187 188 iter # 1 total cpu time : 13.8 secs av.it.: 5.0 189 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.445E-08 190 191 iter # 2 total cpu time : 16.0 secs av.it.: 18.3 192 thresh= 1.856E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.745E-09 193 194 iter # 3 total cpu time : 18.5 secs av.it.: 17.7 195 thresh= 6.119E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.346E-10 196 197 iter # 4 total cpu time : 20.5 secs av.it.: 15.7 198 thresh= 1.532E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.940E-13 199 200 iter # 5 total cpu time : 23.2 secs av.it.: 20.3 201 thresh= 5.422E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.696E-14 202 203 iter # 6 total cpu time : 25.4 secs av.it.: 17.7 204 thresh= 1.302E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.087E-16 205 206 Polarizability in cartesian axis at frequency 0.00 207 208 ( 20.727941272 0.000000000 0.000000000 ) 209 ( 0.000000000 20.727941272 0.000000000 ) 210 ( 0.000000000 0.000000000 20.727941272 ) 211 212 213 Frequency 0.00000i Ry 214 215 216 Cartesian axis 217 218 Polarizability (a.u.)^3 Polarizability (A^3) 219 20.73 0.00 0.00 3.0716 0.0000 0.0000 220 0.00 20.73 0.00 0.0000 3.0716 0.0000 221 0.00 0.00 20.73 0.0000 0.0000 3.0716 222 223 End of Frequency Dependent Polarizability Calculation 224 225 Electric Fields Calculation 226 227 iter # 1 total cpu time : 25.6 secs av.it.: 6.0 228 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.309E-08 229 230 iter # 2 total cpu time : 25.9 secs av.it.: 11.0 231 thresh= 1.819E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.117E-09 232 233 iter # 3 total cpu time : 26.2 secs av.it.: 10.0 234 thresh= 5.583E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.121E-10 235 236 iter # 4 total cpu time : 26.5 secs av.it.: 10.0 237 thresh= 1.456E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.593E-13 238 239 iter # 5 total cpu time : 26.8 secs av.it.: 11.0 240 thresh= 6.777E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.081E-14 241 242 iter # 6 total cpu time : 27.1 secs av.it.: 10.7 243 thresh= 1.442E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.758E-15 244 245 End of electric fields calculation 246 247 Dielectric constant in cartesian axis 248 249 ( 1.251435571 0.000000000 0.000000000 ) 250 ( 0.000000000 1.251435571 0.000000000 ) 251 ( 0.000000000 0.000000000 1.251435571 ) 252 253 Polarizability (a.u.)^3 Polarizability (A^3) 254 20.73 0.00 0.00 3.0715 0.0000 0.0000 255 0.00 20.73 0.00 0.0000 3.0715 0.0000 256 0.00 0.00 20.73 0.0000 0.0000 3.0715 257 258 Effective charges (d Force / dE) in cartesian axis 259 260 atom 1 C 261 Ex ( -0.13075 0.00000 0.00000 ) 262 Ey ( 0.00000 -0.13075 0.00000 ) 263 Ez ( 0.00000 0.00000 -0.13075 ) 264 atom 2 H 265 Ex ( -0.01704 -0.08482 -0.08482 ) 266 Ey ( -0.08482 -0.01704 -0.08482 ) 267 Ez ( -0.08482 -0.08482 -0.01704 ) 268 atom 3 H 269 Ex ( -0.01704 0.08482 0.08482 ) 270 Ey ( 0.08482 -0.01704 -0.08482 ) 271 Ez ( 0.08482 -0.08482 -0.01704 ) 272 atom 4 H 273 Ex ( -0.01704 -0.08482 0.08482 ) 274 Ey ( -0.08482 -0.01704 0.08482 ) 275 Ez ( 0.08482 0.08482 -0.01704 ) 276 atom 5 H 277 Ex ( -0.01704 0.08482 -0.08482 ) 278 Ey ( 0.08482 -0.01704 0.08482 ) 279 Ez ( -0.08482 0.08482 -0.01704 ) 280 281 PHONON : 21.30s CPU 27.29s WALL 282 283 INITIALIZATION: 284 phq_setup : 0.02s CPU 0.01s WALL ( 1 calls) 285 phq_init : 0.09s CPU 0.10s WALL ( 1 calls) 286 287 phq_init : 0.09s CPU 0.10s WALL ( 1 calls) 288 init_vloc : 0.00s CPU 0.01s WALL ( 1 calls) 289 init_us_1 : 0.00s CPU 0.00s WALL ( 1 calls) 290 291 DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: 292 solve_e : 20.96s CPU 26.85s WALL ( 3 calls) 293 dielec : 0.00s CPU 0.00s WALL ( 1 calls) 294 zstar_eu : 0.09s CPU 0.14s WALL ( 1 calls) 295 296 297 298 299 dvqpsi_us : 0.09s CPU 0.14s WALL ( 15 calls) 300 ortho : 0.00s CPU 0.01s WALL ( 21 calls) 301 cgsolve : 1.35s CPU 1.73s WALL ( 21 calls) 302 incdrhoscf : 0.26s CPU 0.35s WALL ( 51 calls) 303 dv_of_drho : 0.26s CPU 0.66s WALL ( 51 calls) 304 mix_pot : 0.09s CPU 0.20s WALL ( 17 calls) 305 306 dvqpsi_us : 0.09s CPU 0.14s WALL ( 15 calls) 307 dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 15 calls) 308 309 cgsolve : 1.35s CPU 1.73s WALL ( 21 calls) 310 ch_psi : 16.59s CPU 21.29s WALL ( 11789 calls) 311 312 ch_psi : 16.59s CPU 21.29s WALL ( 11789 calls) 313 h_psi : 15.51s CPU 20.04s WALL ( 11789 calls) 314 last : 0.94s CPU 1.13s WALL ( 11789 calls) 315 316 h_psi : 15.51s CPU 20.04s WALL ( 11789 calls) 317 add_vuspsi : 0.08s CPU 0.07s WALL ( 11789 calls) 318 319 incdrhoscf : 0.26s CPU 0.35s WALL ( 51 calls) 320 321 322 General routines 323 calbec : 0.44s CPU 0.70s WALL ( 23618 calls) 324 fft : 0.24s CPU 0.64s WALL ( 156 calls) 325 ffts : 0.01s CPU 0.03s WALL ( 15 calls) 326 fftw : 14.54s CPU 18.90s WALL ( 25888 calls) 327 davcio : 0.04s CPU 0.08s WALL ( 328 calls) 328 write_rec : 0.01s CPU 0.03s WALL ( 6 calls) 329 330 331 PHONON : 21.30s CPU 27.29s WALL 332 333 334 This run was terminated on: 13:58: 5 7Dec2016 335 336=------------------------------------------------------------------------------= 337 JOB DONE. 338=------------------------------------------------------------------------------= 339