1 2 Program PWSCF v.5.0.2 (svn rev. 9656) starts on 26Jun2013 at 22:51:25 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.php 10 11 Parallel version (MPI), running on 64 processors 12 R & G space division: proc/nbgrp/npool/nimage = 64 13 14 Current dimensions of program PWSCF are: 15 Max number of different atomic species (ntypx) = 10 16 Max number of k-points (npk) = 40000 17 Max angular momentum in pseudopotentials (lmaxx) = 3 18 Waiting for input... 19 Reading input from standard input 20 21 Atomic positions and unit cell read from directory: 22 ./Zn2O2.save/ 23 24 25 Subspace diagonalization in iterative solution of the eigenvalue problem: 26 scalapack distributed-memory algorithm (size of sub-group: 5* 5 procs) 27 28 29 Info: using nr1, nr2, nr3 values from input 30 31 Parallelization info 32 -------------------- 33 sticks: dense smooth PW G-vecs: dense smooth PW 34 Min 64 64 17 5414 5414 763 35 Max 65 65 18 5423 5423 772 36 Sum 4153 4153 1135 346889 346889 49079 37 38 39 40 bravais-lattice index = 0 41 lattice parameter (alat) = 1.8897 a.u. 42 unit-cell volume = 320.9943 (a.u.)^3 43 number of atoms/cell = 4 44 number of atomic types = 2 45 number of electrons = 52.00 46 number of Kohn-Sham states= 26 47 kinetic-energy cutoff = 400.0000 Ry 48 charge density cutoff = 1600.0000 Ry 49 Exchange-correlation = SLA+PW ( 1 4 0 0 0) 50 EXX-fraction = 0.00 51 52 celldm(1)= 1.889726 celldm(2)= 0.000000 celldm(3)= 0.000000 53 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 54 55 crystal axes: (cart. coord. in units of alat) 56 a(1) = ( 3.250000 0.000000 0.000000 ) 57 a(2) = ( -1.625000 2.814583 0.000000 ) 58 a(3) = ( 0.000000 0.000000 5.200000 ) 59 60 reciprocal axes: (cart. coord. in units 2 pi/alat) 61 b(1) = ( 0.307692 0.177646 0.000000 ) 62 b(2) = ( 0.000000 0.355292 0.000000 ) 63 b(3) = ( 0.000000 0.000000 0.192308 ) 64 65 66 PseudoPot. # 1 for Zn read from file: 67 ../../0_pp/Zn.pw-spn-nc.UPF 68 MD5 check sum: 9a837cc8ef69fdaee1504d3748345681 69 Pseudo is Norm-conserving + core correction, Zval = 20.0 70 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 71 Using radial grid of 1201 points, 2 beta functions with: 72 l(1) = 0 73 l(2) = 1 74 75 PseudoPot. # 2 for O read from file: 76 ../../0_pp/O.pw-n-nc.UPF 77 MD5 check sum: 22ead4914353326b5879bd0c3df232e0 78 Pseudo is Norm-conserving + core correction, Zval = 6.0 79 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 80 Using radial grid of 1095 points, 1 beta functions with: 81 l(1) = 0 82 83 atomic species valence mass pseudopotential 84 Zn 20.00 65.38000 Zn( 1.00) 85 O 6.00 15.99900 O( 1.00) 86 87 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) 88 89 90 s frac. trans. 91 92 isym = 1 identity 93 94 cryst. s( 1) = ( 1 0 0 ) 95 ( 0 1 0 ) 96 ( 0 0 1 ) 97 98 cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) 99 ( 0.0000000 1.0000000 0.0000000 ) 100 ( 0.0000000 0.0000000 1.0000000 ) 101 102 103 isym = 2 180 deg rotation - cart. axis [0,0,1] 104 105 cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) 106 ( 0 -1 0 ) ( 0.0000000 ) 107 ( 0 0 1 ) ( -0.5000000 ) 108 109 cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) 110 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) 111 ( 0.0000000 0.0000000 1.0000000 ) ( -2.6000000 ) 112 113 114 isym = 3 60 deg rotation - cryst. axis [0,0,1] 115 116 cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) 117 ( -1 0 0 ) ( 0.0000000 ) 118 ( 0 0 1 ) ( -0.5000000 ) 119 120 cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) 121 ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) 122 ( 0.0000000 0.0000000 1.0000000 ) ( -2.6000000 ) 123 124 125 isym = 4 60 deg rotation - cryst. axis [0,0,-1] 126 127 cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) 128 ( 1 1 0 ) ( 0.0000000 ) 129 ( 0 0 1 ) ( -0.5000000 ) 130 131 cart. s( 4) = ( 0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) 132 ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) 133 ( 0.0000000 0.0000000 1.0000000 ) ( -2.6000000 ) 134 135 136 isym = 5 120 deg rotation - cryst. axis [0,0,1] 137 138 cryst. s( 5) = ( 0 1 0 ) 139 ( -1 -1 0 ) 140 ( 0 0 1 ) 141 142 cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) 143 ( 0.8660254 -0.5000000 0.0000000 ) 144 ( 0.0000000 0.0000000 1.0000000 ) 145 146 147 isym = 6 120 deg rotation - cryst. axis [0,0,-1] 148 149 cryst. s( 6) = ( -1 -1 0 ) 150 ( 1 0 0 ) 151 ( 0 0 1 ) 152 153 cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) 154 ( -0.8660254 -0.5000000 0.0000000 ) 155 ( 0.0000000 0.0000000 1.0000000 ) 156 157 158 isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] 159 160 cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) 161 ( -1 -1 0 ) ( 0.0000000 ) 162 ( 0 0 1 ) ( -0.5000000 ) 163 164 cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) 165 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) 166 ( 0.0000000 0.0000000 1.0000000 ) ( -2.6000000 ) 167 168 169 isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] 170 171 cryst. s( 8) = ( -1 0 0 ) 172 ( 1 1 0 ) 173 ( 0 0 1 ) 174 175 cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) 176 ( 0.0000000 1.0000000 0.0000000 ) 177 ( 0.0000000 0.0000000 1.0000000 ) 178 179 180 isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] 181 182 cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) 183 ( 1 0 0 ) ( 0.0000000 ) 184 ( 0 0 1 ) ( -0.5000000 ) 185 186 cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) 187 ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) 188 ( 0.0000000 0.0000000 1.0000000 ) ( -2.6000000 ) 189 190 191 isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] 192 193 cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) 194 ( 0 1 0 ) ( 0.0000000 ) 195 ( 0 0 1 ) ( -0.5000000 ) 196 197 cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) 198 ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) 199 ( 0.0000000 0.0000000 1.0000000 ) ( -2.6000000 ) 200 201 202 isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] 203 204 cryst. s(11) = ( 1 1 0 ) 205 ( 0 -1 0 ) 206 ( 0 0 1 ) 207 208 cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) 209 ( 0.8660254 -0.5000000 0.0000000 ) 210 ( 0.0000000 0.0000000 1.0000000 ) 211 212 213 isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] 214 215 cryst. s(12) = ( 0 -1 0 ) 216 ( -1 0 0 ) 217 ( 0 0 1 ) 218 219 cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) 220 ( -0.8660254 -0.5000000 0.0000000 ) 221 ( 0.0000000 0.0000000 1.0000000 ) 222 223 224 point group C_6v (6mm) 225 there are 6 classes 226 the character table: 227 228 E 2C6 2C3 C2 3s_v 3s_d 229A_1 1.00 1.00 1.00 1.00 1.00 1.00 230A_2 1.00 1.00 1.00 1.00 -1.00 -1.00 231B_1 1.00 -1.00 1.00 -1.00 1.00 -1.00 232B_2 1.00 -1.00 1.00 -1.00 -1.00 1.00 233E_1 2.00 1.00 -1.00 -2.00 0.00 0.00 234E_2 2.00 -1.00 -1.00 2.00 0.00 0.00 235 236 the symmetry operations in each class: 237 E 1 238 C2 2 239 2C6 3 4 240 2C3 5 6 241 3s_v 7 9 10 242 3s_d 8 12 11 243 244 Cartesian axes 245 246 site n. atom positions (alat units) 247 1 Zn tau( 1) = ( 1.6250000 0.9381942 0.0000000 ) 248 2 Zn tau( 2) = ( 0.0000000 1.8763884 2.6000000 ) 249 3 O tau( 3) = ( 1.6250000 0.9381942 3.2136000 ) 250 4 O tau( 4) = ( 0.0000000 1.8763884 0.6136000 ) 251 252 Crystallographic axes 253 254 site n. atom positions (cryst. coord.) 255 1 Zn tau( 1) = ( 0.6666667 0.3333333 0.0000000 ) 256 2 Zn tau( 2) = ( 0.3333333 0.6666667 0.5000000 ) 257 3 O tau( 3) = ( 0.6666667 0.3333333 0.6180000 ) 258 4 O tau( 4) = ( 0.3333333 0.6666667 0.1180000 ) 259 260 number of k points= 1 261 cart. coord. in units 2pi/alat 262 k( 1) = ( 0.0307692 0.1954109 0.1602564), wk = 2.0000000 263 264 cryst. coord. 265 k( 1) = ( 0.1000000 0.5000000 0.8333333), wk = 2.0000000 266 267 Dense grid: 346889 G-vectors FFT dimensions: ( 80, 80, 128) 268 269 Largest allocated arrays est. size (Mb) dimensions 270 Kohn-Sham Wavefunctions 0.27 Mb ( 685, 26) 271 NL pseudopotentials 0.10 Mb ( 685, 10) 272 Each V/rho on FFT grid 0.20 Mb ( 12800) 273 Each G-vector array 0.04 Mb ( 5421) 274 G-vector shells 0.02 Mb ( 2597) 275 Largest temporary arrays est. size (Mb) dimensions 276 Auxiliary wavefunctions 1.09 Mb ( 685, 104) 277 Each subspace H/S matrix 0.01 Mb ( 20, 20) 278 Each <psi_i|beta_j> matrix 0.00 Mb ( 10, 26) 279 writing wfc files to a dedicated directory 280 281 Check: negative/imaginary core charge= -0.000103 0.000000 282 283 The potential is recalculated from file : 284 ./Zn2O2.save/charge-density.dat 285 286 Starting wfc are 34 randomized atomic wfcs 287 288 total cpu time spent up to now is 2.4 secs 289 290 per-process dynamical memory: 8.7 Mb 291 292 Band Structure Calculation 293 Davidson diagonalization with overlap 294 295 Computing kpt #: 1 296 total cpu time spent up to now is 4.2 secs 297 298 ethr = 1.92E-13, avg # of iterations = 16.0 299 300 total cpu time spent up to now is 4.2 secs 301 302 End of band structure calculation 303 304 k = 0.0308 0.1954 0.1603 band energies (ev): 305 306 -114.1637-114.1637 -68.8283 -68.8274 -68.8190 -68.8187 -68.8178 -68.8172 307 -8.5513 -8.3383 2.4783 2.6778 2.9707 3.2490 3.3909 3.4507 308 3.9299 4.0094 4.1347 4.2737 4.5891 5.0111 5.8405 6.2338 309 7.2491 7.4326 310 311 Writing output data file Zn2O2.save 312 313 init_run : 1.19s CPU 1.54s WALL ( 1 calls) 314 electrons : 1.59s CPU 1.86s WALL ( 1 calls) 315 316 Called by init_run: 317 wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) 318 potinit : 0.12s CPU 0.42s WALL ( 1 calls) 319 320 Called by electrons: 321 c_bands : 1.59s CPU 1.86s WALL ( 1 calls) 322 v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) 323 v_h : 0.00s CPU 0.00s WALL ( 1 calls) 324 v_xc : 0.00s CPU 0.00s WALL ( 1 calls) 325 326 Called by c_bands: 327 init_us_2 : 0.00s CPU 0.00s WALL ( 1 calls) 328 cegterg : 1.42s CPU 1.45s WALL ( 1 calls) 329 330 Called by sum_band: 331 332 Called by *egterg: 333 h_psi : 1.16s CPU 1.18s WALL ( 18 calls) 334 g_psi : 0.01s CPU 0.01s WALL ( 16 calls) 335 cdiaghg : 0.18s CPU 0.18s WALL ( 17 calls) 336 cegterg:over : 0.06s CPU 0.07s WALL ( 16 calls) 337 cegterg:upda : 0.07s CPU 0.07s WALL ( 16 calls) 338 cegterg:last : 0.04s CPU 0.04s WALL ( 5 calls) 339 cdiaghg:chol : 0.02s CPU 0.01s WALL ( 17 calls) 340 cdiaghg:inve : 0.00s CPU 0.00s WALL ( 17 calls) 341 cdiaghg:para : 0.01s CPU 0.01s WALL ( 34 calls) 342 343 Called by h_psi: 344 h_psi:vloc : 1.15s CPU 1.16s WALL ( 18 calls) 345 h_psi:vnl : 0.02s CPU 0.01s WALL ( 18 calls) 346 add_vuspsi : 0.00s CPU 0.01s WALL ( 18 calls) 347 348 General routines 349 calbec : 0.01s CPU 0.01s WALL ( 18 calls) 350 fft : 0.02s CPU 0.02s WALL ( 4 calls) 351 fftw : 1.13s CPU 1.12s WALL ( 802 calls) 352 davcio : 0.00s CPU 0.02s WALL ( 2 calls) 353 354 Parallel routines 355 fft_scatter : 0.65s CPU 0.47s WALL ( 806 calls) 356 357 PWSCF : 3.50s CPU 4.75s WALL 358 359 360 This run was terminated on: 22:51:30 26Jun2013 361 362=------------------------------------------------------------------------------= 363 JOB DONE. 364=------------------------------------------------------------------------------= 365Application 2755799 resources: utime ~320s, stime ~16s, Rss ~22392, inblocks ~256248, outblocks ~275417 366