1 2 Program PWSCF v.5.0 starts on 6Jun2016 at 19:16:32 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 512 processors 12 R & G space division: proc/pool = 512 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 Reading input from O.q0.dft.in 19 20 IMPORTANT: XC functional enforced from input : 21 Exchange-correlation = LDA ( 1 1 0 0 0) 22 EXX-fraction = 0.00 23 Any further DFT definition will be discarded 24 Please, verify this is what you really want 25 26 file O.BFD.upf: wavefunction(s) 0s 0p renormalized 27 28 Subspace diagonalization in iterative solution of the eigenvalue problem: 29 a serial algorithm will be used 30 31 32 Parallelization info 33 -------------------- 34 sticks: dense smooth PW G-vecs: dense smooth PW 35 Min 66 66 16 9248 9248 1148 36 Max 67 67 17 9261 9261 1165 37 Sum 34109 34109 8529 4738093 4738093 591889 38 39 40 41 bravais-lattice index = 0 42 lattice parameter (alat) = 1.0000 a.u. 43 unit-cell volume = 6748.3346 (a.u.)^3 44 number of atoms/cell = 1 45 number of atomic types = 1 46 number of electrons = 6.00 (up: 4.00, down: 2.00) 47 number of Kohn-Sham states= 8 48 kinetic-energy cutoff = 300.0000 Ry 49 charge density cutoff = 1200.0000 Ry 50 convergence threshold = 1.0E-06 51 mixing beta = 0.2000 52 number of iterations used = 8 plain mixing 53 Exchange-correlation = LDA ( 1 1 0 0 0) 54 EXX-fraction = 0.00 55 56 celldm(1)= 1.000000 celldm(2)= 0.000000 celldm(3)= 0.000000 57 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 58 59 crystal axes: (cart. coord. in units of alat) 60 a(1) = ( 18.897261 0.000000 0.000000 ) 61 a(2) = ( 0.000000 18.897261 0.000000 ) 62 a(3) = ( 0.000000 0.000000 18.897261 ) 63 64 reciprocal axes: (cart. coord. in units 2 pi/alat) 65 b(1) = ( 0.052918 0.000000 0.000000 ) 66 b(2) = ( 0.000000 0.052918 0.000000 ) 67 b(3) = ( 0.000000 0.000000 0.052918 ) 68 69 70 PseudoPot. # 1 for O read from file: 71 ./O.BFD.upf 72 MD5 check sum: e50a3faf6d087c8e93bb07d695ababf7 73 Pseudo is Norm-conserving, Zval = 6.0 74 Generated by new atomic code, or converted to UPF format 75 Using radial grid of 2000 points, 1 beta functions with: 76 l(1) = 0 77 78 atomic species valence mass pseudopotential 79 O 6.00 15.99900 O ( 1.00) 80 81 Starting magnetic structure 82 atomic species magnetization 83 O 0.000 84 85 No symmetry found 86 87 88 s frac. trans. 89 90 isym = 1 identity 91 92 cryst. s( 1) = ( 1 0 0 ) 93 ( 0 1 0 ) 94 ( 0 0 1 ) 95 96 cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) 97 ( 0.0000000 1.0000000 0.0000000 ) 98 ( 0.0000000 0.0000000 1.0000000 ) 99 100 101 point group C_1 (1) 102 there are 1 classes 103 the character table: 104 105 E 106A 1.00 107 108 the symmetry operations in each class: 109 E 1 110 111 Cartesian axes 112 113 site n. atom positions (alat units) 114 1 O tau( 1) = ( 9.4486307 9.4486316 9.4486325 ) 115 116 Crystallographic axes 117 118 site n. atom positions (cryst. coord.) 119 1 O tau( 1) = ( 0.5000000 0.5000001 0.5000001 ) 120 121 number of k points= 2 Fermi-Dirac smearing, width (Ry)= 0.0001 122 cart. coord. in units 2pi/alat 123 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 124 k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 125 126 cryst. coord. 127 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 128 k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 129 130 Dense grid: 4738093 G-vectors FFT dimensions: ( 220, 220, 220) 131 132 Largest allocated arrays est. size (Mb) dimensions 133 Kohn-Sham Wavefunctions 0.14 Mb ( 1165, 8) 134 NL pseudopotentials 0.02 Mb ( 1165, 1) 135 Each V/rho on FFT grid 1.48 Mb ( 48400, 2) 136 Each G-vector array 0.07 Mb ( 9259) 137 G-vector shells 0.03 Mb ( 3411) 138 Largest temporary arrays est. size (Mb) dimensions 139 Auxiliary wavefunctions 0.57 Mb ( 1165, 32) 140 Each subspace H/S matrix 0.02 Mb ( 32, 32) 141 Each <psi_i|beta_j> matrix 0.00 Mb ( 1, 8) 142 Arrays for rho mixing 5.91 Mb ( 48400, 8) 143 144 Initial potential from superposition of free atoms 145 146 starting charge 0.47747, renormalised to 6.00000 147 148 negative rho (up, down): 0.169E-04 0.169E-04 149 Starting wfc are 4 randomized atomic wfcs 150 151 total cpu time spent up to now is 32.0 secs 152 153 per-process dynamical memory: 18.4 Mb 154 155 Self-consistent Calculation 156 157 iteration # 1 ecut= 300.00 Ry beta=0.20 158 Davidson diagonalization with overlap 159 ethr = 1.00E-02, avg # of iterations = 8.0 160 161 negative rho (up, down): 0.129E-04 0.133E-04 162 163 total cpu time spent up to now is 47.2 secs 164 165 total energy = -31.50039184 Ry 166 Harris-Foulkes estimate = -31.46308199 Ry 167 estimated scf accuracy < 0.07779802 Ry 168 169 total magnetization = 2.00 Bohr mag/cell 170 absolute magnetization = 2.00 Bohr mag/cell 171 172 iteration # 2 ecut= 300.00 Ry beta=0.20 173 Davidson diagonalization with overlap 174 ethr = 1.30E-03, avg # of iterations = 1.0 175 176 negative rho (up, down): 0.666E-06 0.621E-06 177 178 total cpu time spent up to now is 61.0 secs 179 180 total energy = -31.56961837 Ry 181 Harris-Foulkes estimate = -31.50065618 Ry 182 estimated scf accuracy < 0.05228713 Ry 183 184 total magnetization = 2.00 Bohr mag/cell 185 absolute magnetization = 2.00 Bohr mag/cell 186 187 iteration # 3 ecut= 300.00 Ry beta=0.20 188 Davidson diagonalization with overlap 189 ethr = 8.71E-04, avg # of iterations = 1.5 190 191 negative rho (up, down): 0.593E-06 0.495E-06 192 193 total cpu time spent up to now is 75.0 secs 194 195 total energy = -31.57504752 Ry 196 Harris-Foulkes estimate = -31.57484662 Ry 197 estimated scf accuracy < 0.00029187 Ry 198 199 total magnetization = 2.00 Bohr mag/cell 200 absolute magnetization = 2.00 Bohr mag/cell 201 202 iteration # 4 ecut= 300.00 Ry beta=0.20 203 Davidson diagonalization with overlap 204 ethr = 4.86E-06, avg # of iterations = 5.5 205 206 negative rho (up, down): 0.212E-06 0.144E-06 207 208 total cpu time spent up to now is 89.7 secs 209 210 total energy = -31.57543420 Ry 211 Harris-Foulkes estimate = -31.57513980 Ry 212 estimated scf accuracy < 0.00011828 Ry 213 214 total magnetization = 2.00 Bohr mag/cell 215 absolute magnetization = 2.00 Bohr mag/cell 216 217 iteration # 5 ecut= 300.00 Ry beta=0.20 218 Davidson diagonalization with overlap 219 ethr = 1.97E-06, avg # of iterations = 2.5 220 221 negative rho (up, down): 0.171E-06 0.116E-06 222 223 total cpu time spent up to now is 103.7 secs 224 225 total energy = -31.57547869 Ry 226 Harris-Foulkes estimate = -31.57545894 Ry 227 estimated scf accuracy < 0.00009933 Ry 228 229 total magnetization = 2.00 Bohr mag/cell 230 absolute magnetization = 2.00 Bohr mag/cell 231 232 iteration # 6 ecut= 300.00 Ry beta=0.20 233 Davidson diagonalization with overlap 234 ethr = 1.66E-06, avg # of iterations = 1.0 235 236 total cpu time spent up to now is 117.5 secs 237 238 total energy = -31.57553685 Ry 239 Harris-Foulkes estimate = -31.57548128 Ry 240 estimated scf accuracy < 0.00161689 Ry 241 242 total magnetization = 2.00 Bohr mag/cell 243 absolute magnetization = 2.00 Bohr mag/cell 244 245 iteration # 7 ecut= 300.00 Ry beta=0.20 246 Davidson diagonalization with overlap 247 ethr = 1.66E-06, avg # of iterations = 1.5 248 249 total cpu time spent up to now is 131.4 secs 250 251 total energy = -31.57554616 Ry 252 Harris-Foulkes estimate = -31.57554568 Ry 253 estimated scf accuracy < 0.00008471 Ry 254 255 total magnetization = 2.00 Bohr mag/cell 256 absolute magnetization = 2.00 Bohr mag/cell 257 258 iteration # 8 ecut= 300.00 Ry beta=0.20 259 Davidson diagonalization with overlap 260 ethr = 1.41E-06, avg # of iterations = 1.0 261 262 total cpu time spent up to now is 145.2 secs 263 264 total energy = -31.57553404 Ry 265 Harris-Foulkes estimate = -31.57554637 Ry 266 estimated scf accuracy < 0.00002122 Ry 267 268 total magnetization = 2.00 Bohr mag/cell 269 absolute magnetization = 2.00 Bohr mag/cell 270 271 iteration # 9 ecut= 300.00 Ry beta=0.20 272 Davidson diagonalization with overlap 273 ethr = 3.54E-07, avg # of iterations = 2.0 274 275 total cpu time spent up to now is 159.2 secs 276 277 total energy = -31.57553897 Ry 278 Harris-Foulkes estimate = -31.57553902 Ry 279 estimated scf accuracy < 0.00000134 Ry 280 281 total magnetization = 2.00 Bohr mag/cell 282 absolute magnetization = 2.00 Bohr mag/cell 283 284 iteration # 10 ecut= 300.00 Ry beta=0.20 285 Davidson diagonalization with overlap 286 ethr = 2.23E-08, avg # of iterations = 1.0 287 288 total cpu time spent up to now is 160.7 secs 289 290 End of self-consistent calculation 291 292 ------ SPIN UP ------------ 293 294 295 k = 0.0000 0.0000 0.0000 (591889 PWs) bands (ev): 296 297 -24.6966 -10.2622 -10.2622 -10.2621 -0.3073 1.2455 1.2455 1.2455 298 299 occupation numbers 300 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 301 302 ------ SPIN DOWN ---------- 303 304 305 k = 0.0000 0.0000 0.0000 (591889 PWs) bands (ev): 306 307 -21.4486 -7.1952 -7.1952 -7.1952 -0.2460 1.1831 1.3036 1.3036 308 309 occupation numbers 310 1.0000 0.3352 0.3328 0.3320 0.0000 0.0000 0.0000 0.0000 311 312 the spin up/dw Fermi energies are -5.1950 -7.1962 ev 313 314! total energy = -31.57553905 Ry 315 Harris-Foulkes estimate = -31.57553899 Ry 316 estimated scf accuracy < 0.00000056 Ry 317 318 The total energy is the sum of the following terms: 319 320 one-electron contribution = -41.72453149 Ry 321 hartree contribution = 21.99914237 Ry 322 xc contribution = -6.44479961 Ry 323 ewald contribution = -5.40515938 Ry 324 smearing contrib. (-TS) = -0.00019095 Ry 325 326 total magnetization = 2.00 Bohr mag/cell 327 absolute magnetization = 2.00 Bohr mag/cell 328 329 convergence has been achieved in 10 iterations 330 331 Writing output data file O.q0.save 332 333 init_run : 30.92s CPU 30.92s WALL ( 1 calls) 334 electrons : 128.69s CPU 128.69s WALL ( 1 calls) 335 336 Called by init_run: 337 wfcinit : 0.60s CPU 0.60s WALL ( 1 calls) 338 potinit : 1.12s CPU 1.12s WALL ( 1 calls) 339 340 Called by electrons: 341 c_bands : 12.95s CPU 12.95s WALL ( 10 calls) 342 sum_band : 3.30s CPU 3.30s WALL ( 10 calls) 343 v_of_rho : 1.25s CPU 1.25s WALL ( 11 calls) 344 v_h : 0.22s CPU 0.22s WALL ( 11 calls) 345 v_xc : 1.04s CPU 1.04s WALL ( 11 calls) 346 mix_rho : 0.56s CPU 0.56s WALL ( 10 calls) 347 348 Called by c_bands: 349 init_us_2 : 0.01s CPU 0.01s WALL ( 42 calls) 350 cegterg : 12.83s CPU 12.83s WALL ( 20 calls) 351 352 Called by sum_band: 353 354 Called by *egterg: 355 h_psi : 12.94s CPU 12.94s WALL ( 72 calls) 356 g_psi : 0.05s CPU 0.05s WALL ( 50 calls) 357 cdiaghg : 0.12s CPU 0.12s WALL ( 70 calls) 358 cegterg:over : 0.07s CPU 0.07s WALL ( 50 calls) 359 cegterg:upda : 0.05s CPU 0.05s WALL ( 50 calls) 360 cegterg:last : 0.02s CPU 0.02s WALL ( 23 calls) 361 362 Called by h_psi: 363 h_psi:vloc : 12.88s CPU 12.88s WALL ( 72 calls) 364 h_psi:vnl : 0.06s CPU 0.06s WALL ( 72 calls) 365 add_vuspsi : 0.02s CPU 0.02s WALL ( 72 calls) 366 367 General routines 368 calbec : 0.03s CPU 0.03s WALL ( 72 calls) 369 fft : 1.39s CPU 1.39s WALL ( 74 calls) 370 fftw : 14.78s CPU 14.78s WALL ( 1018 calls) 371 372 Parallel routines 373 fft_scatter : 2.53s CPU 2.53s WALL ( 1092 calls) 374 EXX routines 375 376 PWSCF : 3m16.45s CPU 3m16.45s WALL 377 378 379 This run was terminated on: 19:19:49 6Jun2016 380 381=------------------------------------------------------------------------------= 382 JOB DONE. 383=------------------------------------------------------------------------------= 384