1 2 Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:55:35 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 2 processors 12 R & G space division: proc/nbgrp/npool/nimage = 2 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 27 Parallelization info 28 -------------------- 29 sticks: dense smooth PW G-vecs: dense smooth PW 30 Min 2692 894 218 148229 28525 3560 31 Max 2693 895 219 148230 28526 3563 32 Sum 5385 1789 437 296459 57051 7123 33 34 35 negative rho (up, down): 3.527E-05 0.000E+00 36 37 Calculation of q = 0.0000000 0.0000000 0.0000000 38 39 40 41 bravais-lattice index = 1 42 lattice parameter (alat) = 15.0000 a.u. 43 unit-cell volume = 3375.0000 (a.u.)^3 44 number of atoms/cell = 5 45 number of atomic types = 2 46 kinetic-energy cut-off = 25.0000 Ry 47 charge density cut-off = 300.0000 Ry 48 convergence threshold = 4.0E-17 49 beta = 0.7000 50 number of iterations used = 4 51 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) 52 53 54 celldm(1)= 15.00000 celldm(2)= 0.00000 celldm(3)= 0.00000 55 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 56 57 crystal axes: (cart. coord. in units of alat) 58 a(1) = ( 1.0000 0.0000 0.0000 ) 59 a(2) = ( 0.0000 1.0000 0.0000 ) 60 a(3) = ( 0.0000 0.0000 1.0000 ) 61 62 reciprocal axes: (cart. coord. in units 2 pi/alat) 63 b(1) = ( 1.0000 0.0000 0.0000 ) 64 b(2) = ( 0.0000 1.0000 0.0000 ) 65 b(3) = ( 0.0000 0.0000 1.0000 ) 66 67 68 Atoms inside the unit cell: 69 70 Cartesian axes 71 72 site n. atom mass positions (alat units) 73 1 H 1.0079 tau( 1) = ( 0.08073 0.08073 0.08073 ) 74 2 H 1.0079 tau( 2) = ( -0.08073 -0.08073 0.08073 ) 75 3 H 1.0079 tau( 3) = ( 0.08073 -0.08073 -0.08073 ) 76 4 H 1.0079 tau( 4) = ( -0.08073 0.08073 -0.08073 ) 77 5 C 12.0107 tau( 5) = ( 0.00000 0.00000 0.00000 ) 78 79 Computing dynamical matrix for 80 q = ( 0.0000000 0.0000000 0.0000000 ) 81 82 25 Sym.Ops. (with q -> -q+G ) 83 84 85 G cutoff = 1709.7950 ( 148230 G-vectors) FFT grid: ( 90, 90, 90) 86 G cutoff = 569.9317 ( 28525 G-vectors) smooth grid: ( 48, 48, 48) 87 number of k points= 1 88 cart. coord. in units 2pi/alat 89 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 90 91 PseudoPot. # 1 for H read from file: 92 /home/pietro/espresso-svn/pseudo/H.pz-kjpaw.UPF 93 MD5 check sum: cc591b1df2b23d1817e99afd75b23f5a 94 Pseudo is Projector augmented-wave, Zval = 1.0 95 Generated using "atomic" code by A. Dal Corso (espresso distribution) 96 Shape of augmentation charge: PSQ 97 Using radial grid of 929 points, 2 beta functions with: 98 l(1) = 0 99 l(2) = 0 100 Q(r) pseudized with 0 coefficients 101 102 103 PseudoPot. # 2 for C read from file: 104 /home/pietro/espresso-svn/pseudo/C.pz-kjpaw.UPF 105 MD5 check sum: 414e6e825ae75add557e798061b49a04 106 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 107 Generated using "atomic" code by A. Dal Corso (espresso distribution) 108 Shape of augmentation charge: BESSEL 109 Using radial grid of 1073 points, 4 beta functions with: 110 l(1) = 0 111 l(2) = 0 112 l(3) = 1 113 l(4) = 1 114 Q(r) pseudized with 0 coefficients 115 116 117 Mode symmetry, T_d (-43m) point group: 118 119 120 Atomic displacements: 121 There are 6 irreducible representations 122 123 Representation 1 1 modes -A_1 G_1 P_1 To be done 124 125 Representation 2 2 modes -E G_12 P_3 Not done in this run 126 127 Representation 3 3 modes -T_1 G_25 P_5 Not done in this run 128 129 Representation 4 3 modes -T_2 G_15 P_4 Not done in this run 130 131 Representation 5 3 modes -T_2 G_15 P_4 Not done in this run 132 133 Representation 6 3 modes -T_2 G_15 P_4 Not done in this run 134 135 Compute atoms: 1, 2, 3, 4, 136 137 138 139 Alpha used in Ewald sum = 2.8000 140 141 negative rho (up, down): 3.527E-05 0.000E+00 142 PHONON : 18.62s CPU 18.76s WALL 143 144 145 146 Representation # 1 mode # 1 147 148 Self-consistent Calculation 149 150 iter # 1 total cpu time : 20.2 secs av.it.: 5.0 151 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.420E-08 152 153 iter # 2 total cpu time : 21.8 secs av.it.: 10.0 154 thresh= 1.192E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.660E-09 155 156 iter # 3 total cpu time : 23.3 secs av.it.: 10.0 157 thresh= 9.829E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.924E-11 158 159 iter # 4 total cpu time : 24.8 secs av.it.: 9.0 160 thresh= 5.407E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.424E-12 161 162 iter # 5 total cpu time : 26.4 secs av.it.: 9.0 163 thresh= 2.535E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.600E-14 164 165 iter # 6 total cpu time : 27.9 secs av.it.: 10.0 166 thresh= 1.265E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.081E-17 167 168 iter # 7 total cpu time : 29.5 secs av.it.: 10.0 169 thresh= 8.415E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.222E-19 170 171 End of self-consistent calculation 172 173 Convergence has been achieved 174 175 Number of q in the star = 1 176 List of q in the star: 177 1 0.000000000 0.000000000 0.000000000 178 179 Diagonalizing the dynamical matrix 180 181 q = ( 0.000000000 0.000000000 0.000000000 ) 182 183 ************************************************************************** 184 freq ( 1) = -0.000002 [THz] = -0.000060 [cm-1] 185 freq ( 2) = -0.000001 [THz] = -0.000046 [cm-1] 186 freq ( 3) = -0.000001 [THz] = -0.000036 [cm-1] 187 freq ( 4) = -0.000001 [THz] = -0.000032 [cm-1] 188 freq ( 5) = -0.000001 [THz] = -0.000029 [cm-1] 189 freq ( 6) = -0.000001 [THz] = -0.000026 [cm-1] 190 freq ( 7) = -0.000001 [THz] = -0.000024 [cm-1] 191 freq ( 8) = -0.000000 [THz] = -0.000015 [cm-1] 192 freq ( 9) = -0.000000 [THz] = -0.000013 [cm-1] 193 freq ( 10) = 0.000000 [THz] = 0.000000 [cm-1] 194 freq ( 11) = 0.000000 [THz] = 0.000014 [cm-1] 195 freq ( 12) = 0.000001 [THz] = 0.000022 [cm-1] 196 freq ( 13) = 0.000001 [THz] = 0.000035 [cm-1] 197 freq ( 14) = 0.000002 [THz] = 0.000051 [cm-1] 198 freq ( 15) = 88.949635 [THz] = 2967.040438 [cm-1] 199 ************************************************************************** 200 201 Mode symmetry, T_d (-43m) point group: 202 203 freq ( 15 - 15) = 2967.0 [cm-1] --> A_1 G_1 P_1 R 204 205 PHONON : 29.44s CPU 29.80s WALL 206 207 INITIALIZATION: 208 phq_setup : 0.09s CPU 0.09s WALL ( 1 calls) 209 phq_init : 17.39s CPU 17.48s WALL ( 1 calls) 210 211 phq_init : 17.39s CPU 17.48s WALL ( 1 calls) 212 set_drhoc : 6.98s CPU 6.98s WALL ( 3 calls) 213 init_vloc : 0.09s CPU 0.09s WALL ( 1 calls) 214 init_us_1 : 0.36s CPU 0.36s WALL ( 1 calls) 215 newd : 0.16s CPU 0.18s WALL ( 1 calls) 216 dvanqq : 3.37s CPU 3.37s WALL ( 1 calls) 217 drho : 1.73s CPU 1.81s WALL ( 1 calls) 218 219 DYNAMICAL MATRIX: 220 dynmat0 : 5.63s CPU 5.63s WALL ( 1 calls) 221 phqscf : 10.82s CPU 11.02s WALL ( 1 calls) 222 dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) 223 224 phqscf : 10.82s CPU 11.02s WALL ( 1 calls) 225 solve_linter : 10.78s CPU 10.98s WALL ( 1 calls) 226 drhodv : 0.03s CPU 0.04s WALL ( 1 calls) 227 228 dynmat0 : 5.63s CPU 5.63s WALL ( 1 calls) 229 dynmat_us : 0.41s CPU 0.42s WALL ( 1 calls) 230 d2ionq : 0.47s CPU 0.47s WALL ( 1 calls) 231 dynmatcc : 4.72s CPU 4.72s WALL ( 1 calls) 232 233 dynmat_us : 0.41s CPU 0.42s WALL ( 1 calls) 234 addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) 235 236 phqscf : 10.82s CPU 11.02s WALL ( 1 calls) 237 solve_linter : 10.78s CPU 10.98s WALL ( 1 calls) 238 239 solve_linter : 10.78s CPU 10.98s WALL ( 1 calls) 240 dvqpsi_us : 0.01s CPU 0.01s WALL ( 1 calls) 241 ortho : 0.02s CPU 0.01s WALL ( 7 calls) 242 cgsolve : 0.60s CPU 0.61s WALL ( 7 calls) 243 incdrhoscf : 0.04s CPU 0.04s WALL ( 7 calls) 244 addusddens : 2.48s CPU 2.53s WALL ( 13 calls) 245 vpsifft : 0.02s CPU 0.03s WALL ( 6 calls) 246 dv_of_drho : 0.32s CPU 0.32s WALL ( 7 calls) 247 mix_pot : 0.14s CPU 0.23s WALL ( 7 calls) 248 psymdvscf : 6.85s CPU 6.86s WALL ( 7 calls) 249 newdq : 0.98s CPU 1.00s WALL ( 7 calls) 250 adddvscf : 0.00s CPU 0.00s WALL ( 6 calls) 251 drhodvus : 0.02s CPU 0.03s WALL ( 1 calls) 252 253 dvqpsi_us : 0.01s CPU 0.01s WALL ( 1 calls) 254 dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 1 calls) 255 256 cgsolve : 0.60s CPU 0.61s WALL ( 7 calls) 257 ch_psi : 0.58s CPU 0.59s WALL ( 70 calls) 258 259 ch_psi : 0.58s CPU 0.59s WALL ( 70 calls) 260 h_psi : 0.48s CPU 0.49s WALL ( 70 calls) 261 last : 0.06s CPU 0.07s WALL ( 70 calls) 262 263 h_psi : 0.48s CPU 0.49s WALL ( 70 calls) 264 add_vuspsi : 0.02s CPU 0.02s WALL ( 70 calls) 265 266 incdrhoscf : 0.04s CPU 0.04s WALL ( 7 calls) 267 addusdbec : 0.01s CPU 0.01s WALL ( 22 calls) 268 269 drhodvus : 0.02s CPU 0.03s WALL ( 1 calls) 270 271 General routines 272 calbec : 0.09s CPU 0.09s WALL ( 183 calls) 273 fft : 1.24s CPU 1.25s WALL ( 111 calls) 274 ffts : 0.06s CPU 0.06s WALL ( 61 calls) 275 fftw : 0.38s CPU 0.38s WALL ( 716 calls) 276 davcio : 0.04s CPU 0.17s WALL ( 109 calls) 277 write_rec : 0.02s CPU 0.05s WALL ( 8 calls) 278 279 280 PHONON : 29.44s CPU 29.80s WALL 281 282 283 This run was terminated on: 14:56: 5 7Feb2017 284 285=------------------------------------------------------------------------------= 286 JOB DONE. 287=------------------------------------------------------------------------------= 288