1 2 Program PHONON v.6.0 (svn rev. 13239) starts on 11Jan2017 at 15: 5:31 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 1 processors 12 13 Reading data from directory: 14 /home/sponce/program/espresso/tempdir/carbon.save 15 16 Info: using nr1, nr2, nr3 values from input 17 18 Info: using nr1, nr2, nr3 values from input 19 20 IMPORTANT: XC functional enforced from input : 21 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) 22 Any further DFT definition will be discarded 23 Please, verify this is what you really want 24 25 file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized 26 27 G-vector sticks info 28 -------------------- 29 sticks: dense smooth PW G-vecs: dense smooth PW 30 Sum 475 163 61 6735 1459 331 31 32 33 Calculation of q = 0.0000000 0.0000000 0.0000000 34 35 36 37 bravais-lattice index = 2 38 lattice parameter (alat) = 6.7400 a.u. 39 unit-cell volume = 76.5455 (a.u.)^3 40 number of atoms/cell = 2 41 number of atomic types = 1 42 kinetic-energy cut-off = 27.0000 Ry 43 charge density cut-off = 300.0000 Ry 44 convergence threshold = 1.0E-14 45 beta = 0.7000 46 number of iterations used = 4 47 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) 48 49 50 celldm(1)= 6.74000 celldm(2)= 0.00000 celldm(3)= 0.00000 51 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 52 53 crystal axes: (cart. coord. in units of alat) 54 a(1) = ( -0.5000 0.0000 0.5000 ) 55 a(2) = ( 0.0000 0.5000 0.5000 ) 56 a(3) = ( -0.5000 0.5000 0.0000 ) 57 58 reciprocal axes: (cart. coord. in units 2 pi/alat) 59 b(1) = ( -1.0000 -1.0000 1.0000 ) 60 b(2) = ( 1.0000 1.0000 1.0000 ) 61 b(3) = ( -1.0000 1.0000 -1.0000 ) 62 63 64 Atoms inside the unit cell: 65 66 Cartesian axes 67 68 site n. atom mass positions (alat units) 69 1 C 12.0107 tau( 1) = ( 0.00000 0.00000 0.00000 ) 70 2 C 12.0107 tau( 2) = ( 0.25000 0.25000 0.25000 ) 71 72 Computing dynamical matrix for 73 q = ( 0.0000000 0.0000000 0.0000000 ) 74 75 49 Sym.Ops. (with q -> -q+G ) 76 77 78 G cutoff = 345.2084 ( 6735 G-vectors) FFT grid: ( 32, 32, 32) 79 G cutoff = 124.2750 ( 1459 G-vectors) smooth grid: ( 15, 15, 15) 80 number of k points= 10 81 cart. coord. in units 2pi/alat 82 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 83 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 84 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 85 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 86 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 87 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 88 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 89 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 90 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 91 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 92 93 PseudoPot. # 1 for C read from file: 94 ../../pseudo/C.pz-rrkjus.UPF 95 MD5 check sum: a648be5dbf3fafdfb4e35f5396849845 96 Pseudo is Ultrasoft, Zval = 4.0 97 Generated by new atomic code, or converted to UPF format 98 Using radial grid of 1425 points, 4 beta functions with: 99 l(1) = 0 100 l(2) = 0 101 l(3) = 1 102 l(4) = 1 103 Q(r) pseudized with 0 coefficients 104 105 106 Mode symmetry, O_h (m-3m) point group: 107 108 109 Electric field: 110 Dielectric constant 111 Born effective charges as d Force / d E 112 113 114 Atomic displacements: 115 There are 2 irreducible representations 116 117 Representation 1 3 modes -T_2g G_25' G_5+ To be done 118 119 Representation 2 3 modes -T_1u G_15 G_4- To be done 120 121 122 123 Alpha used in Ewald sum = 2.8000 124 PHONON : 1.53s CPU 0.72s WALL 125 126 127 Electric Fields Calculation 128 129 iter # 1 total cpu time : 1.5 secs av.it.: 6.1 130 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.278E-08 131 132 iter # 2 total cpu time : 2.0 secs av.it.: 11.2 133 thresh= 1.130E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.625E-10 134 135 iter # 3 total cpu time : 2.4 secs av.it.: 11.4 136 thresh= 1.275E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.517E-12 137 138 iter # 4 total cpu time : 2.8 secs av.it.: 11.6 139 thresh= 2.742E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.183E-14 140 141 iter # 5 total cpu time : 3.3 secs av.it.: 11.0 142 thresh= 1.087E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.016E-18 143 144 End of electric fields calculation 145 146 Dielectric constant in cartesian axis 147 148 ( 5.756035041 -0.000000000 -0.000000000 ) 149 ( -0.000000000 5.756035041 0.000000000 ) 150 ( 0.000000000 0.000000000 5.756035041 ) 151 152 Effective charges (d Force / dE) in cartesian axis 153 154 atom 1 C 155 Ex ( 0.04185 0.00000 -0.00000 ) 156 Ey ( 0.00000 0.04185 -0.00000 ) 157 Ez ( -0.00000 -0.00000 0.04185 ) 158 atom 2 C 159 Ex ( 0.04185 0.00000 0.00000 ) 160 Ey ( 0.00000 0.04185 0.00000 ) 161 Ez ( 0.00000 -0.00000 0.04185 ) 162 163 164 Representation # 1 modes # 1 2 3 165 166 Self-consistent Calculation 167 168 iter # 1 total cpu time : 3.9 secs av.it.: 6.7 169 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.395E-07 170 171 iter # 2 total cpu time : 4.4 secs av.it.: 11.2 172 thresh= 4.894E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.142E-10 173 174 iter # 3 total cpu time : 4.9 secs av.it.: 11.2 175 thresh= 2.853E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.547E-11 176 177 iter # 4 total cpu time : 5.3 secs av.it.: 10.3 178 thresh= 3.933E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.022E-14 179 180 iter # 5 total cpu time : 5.8 secs av.it.: 11.3 181 thresh= 1.011E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.795E-17 182 183 End of self-consistent calculation 184 185 Convergence has been achieved 186 187 188 Representation # 2 modes # 4 5 6 189 190 Self-consistent Calculation 191 192 iter # 1 total cpu time : 6.2 secs av.it.: 6.7 193 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.584E-07 194 195 iter # 2 total cpu time : 6.7 secs av.it.: 11.1 196 thresh= 3.980E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.465E-10 197 198 iter # 3 total cpu time : 7.1 secs av.it.: 10.3 199 thresh= 1.570E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.094E-11 200 201 iter # 4 total cpu time : 7.6 secs av.it.: 10.5 202 thresh= 4.576E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.331E-15 203 204 End of self-consistent calculation 205 206 Convergence has been achieved 207 208 Number of q in the star = 1 209 List of q in the star: 210 1 0.000000000 0.000000000 0.000000000 211 212 Dielectric constant in cartesian axis 213 214 ( 5.756035041 -0.000000000 -0.000000000 ) 215 ( -0.000000000 5.756035041 0.000000000 ) 216 ( 0.000000000 0.000000000 5.756035041 ) 217 218 Effective charges (d Force / dE) in cartesian axis 219 220 atom 1 C 221 Ex ( 0.04185 0.00000 -0.00000 ) 222 Ey ( 0.00000 0.04185 -0.00000 ) 223 Ez ( -0.00000 -0.00000 0.04185 ) 224 atom 2 C 225 Ex ( 0.04185 0.00000 0.00000 ) 226 Ey ( 0.00000 0.04185 0.00000 ) 227 Ez ( 0.00000 -0.00000 0.04185 ) 228 229 Diagonalizing the dynamical matrix 230 231 q = ( 0.000000000 0.000000000 0.000000000 ) 232 233 ************************************************************************** 234 freq ( 1) = 0.707792 [THz] = 23.609391 [cm-1] 235 freq ( 2) = 0.707792 [THz] = 23.609391 [cm-1] 236 freq ( 3) = 0.707792 [THz] = 23.609391 [cm-1] 237 freq ( 4) = 38.441607 [THz] = 1282.273970 [cm-1] 238 freq ( 5) = 38.441607 [THz] = 1282.273970 [cm-1] 239 freq ( 6) = 38.441607 [THz] = 1282.273970 [cm-1] 240 ************************************************************************** 241 242 Mode symmetry, O_h (m-3m) point group: 243 244 freq ( 1 - 3) = 23.6 [cm-1] --> T_1u G_15 G_4- I 245 freq ( 4 - 6) = 1282.3 [cm-1] --> T_2g G_25' G_5+ R 246 247 PHONON : 18.06s CPU 7.56s WALL 248 249 INITIALIZATION: 250 phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) 251 phq_init : 0.66s CPU 0.29s WALL ( 1 calls) 252 253 phq_init : 0.66s CPU 0.29s WALL ( 1 calls) 254 init_vloc : 0.02s CPU 0.01s WALL ( 1 calls) 255 init_us_1 : 0.54s CPU 0.27s WALL ( 1 calls) 256 newd : 0.01s CPU 0.00s WALL ( 1 calls) 257 dvanqq : 0.08s CPU 0.04s WALL ( 1 calls) 258 drho : 0.22s CPU 0.09s WALL ( 1 calls) 259 cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls) 260 261 DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: 262 solve_e : 6.32s CPU 2.56s WALL ( 1 calls) 263 dielec : 0.00s CPU 0.00s WALL ( 1 calls) 264 zstar_eu : 0.68s CPU 0.28s WALL ( 1 calls) 265 266 DYNAMICAL MATRIX: 267 dynmat0 : 0.10s CPU 0.04s WALL ( 1 calls) 268 phqscf : 9.52s CPU 4.00s WALL ( 1 calls) 269 dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) 270 271 phqscf : 9.52s CPU 4.00s WALL ( 1 calls) 272 solve_linter : 9.51s CPU 3.99s WALL ( 2 calls) 273 drhodv : 0.01s CPU 0.01s WALL ( 2 calls) 274 275 dynmat0 : 0.10s CPU 0.04s WALL ( 1 calls) 276 dynmat_us : 0.08s CPU 0.03s WALL ( 1 calls) 277 d2ionq : 0.03s CPU 0.01s WALL ( 1 calls) 278 279 dynmat_us : 0.08s CPU 0.03s WALL ( 1 calls) 280 addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) 281 282 phqscf : 9.52s CPU 4.00s WALL ( 1 calls) 283 solve_linter : 9.51s CPU 3.99s WALL ( 2 calls) 284 285 solve_linter : 9.51s CPU 3.99s WALL ( 2 calls) 286 dvqpsi_us : 0.37s CPU 0.13s WALL ( 120 calls) 287 ortho : 0.07s CPU 0.03s WALL ( 450 calls) 288 cgsolve : 9.22s CPU 3.78s WALL ( 450 calls) 289 incdrhoscf : 0.60s CPU 0.24s WALL ( 450 calls) 290 addusddens : 0.40s CPU 0.14s WALL ( 11 calls) 291 vpsifft : 0.24s CPU 0.11s WALL ( 210 calls) 292 dv_of_drho : 0.10s CPU 0.06s WALL ( 45 calls) 293 mix_pot : 0.08s CPU 0.05s WALL ( 14 calls) 294 psymdvscf : 2.79s CPU 1.16s WALL ( 9 calls) 295 newdq : 0.39s CPU 0.20s WALL ( 14 calls) 296 adddvscf : 0.12s CPU 0.05s WALL ( 330 calls) 297 drhodvus : 0.00s CPU 0.00s WALL ( 2 calls) 298 299 dvqpsi_us : 0.37s CPU 0.13s WALL ( 120 calls) 300 dvqpsi_us_on : 0.16s CPU 0.06s WALL ( 120 calls) 301 302 cgsolve : 9.22s CPU 3.78s WALL ( 450 calls) 303 ch_psi : 8.82s CPU 3.58s WALL ( 5692 calls) 304 305 ch_psi : 8.82s CPU 3.58s WALL ( 5692 calls) 306 h_psi : 7.56s CPU 3.04s WALL ( 5692 calls) 307 last : 0.72s CPU 0.32s WALL ( 5692 calls) 308 309 h_psi : 7.56s CPU 3.04s WALL ( 5692 calls) 310 add_vuspsi : 0.22s CPU 0.09s WALL ( 5692 calls) 311 312 incdrhoscf : 0.60s CPU 0.24s WALL ( 450 calls) 313 addusdbec : 0.03s CPU 0.01s WALL ( 510 calls) 314 315 drhodvus : 0.00s CPU 0.00s WALL ( 2 calls) 316 317 General routines 318 calbec : 0.50s CPU 0.19s WALL ( 14184 calls) 319 fft : 0.30s CPU 0.15s WALL ( 328 calls) 320 ffts : 0.01s CPU 0.02s WALL ( 232 calls) 321 fftw : 6.41s CPU 2.54s WALL ( 47552 calls) 322 davcio : 0.08s CPU 0.05s WALL ( 2279 calls) 323 write_rec : 0.05s CPU 0.02s WALL ( 16 calls) 324 325 326 PHONON : 18.06s CPU 7.56s WALL 327 328 329 This run was terminated on: 15: 5:39 11Jan2017 330 331=------------------------------------------------------------------------------= 332 JOB DONE. 333=------------------------------------------------------------------------------= 334