1 2 Program PWSCF v.6.0 (svn rev. 13286) starts on 7Feb2017 at 15:25:48 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 Waiting for input... 14 Reading input from standard input 15 Message from routine read_cards : 16 DEPRECATED: no units specified in ATOMIC_POSITIONS card 17 Message from routine read_cards : 18 ATOMIC_POSITIONS: units set to alat 19 20 Current dimensions of program PWSCF are: 21 Max number of different atomic species (ntypx) = 10 22 Max number of k-points (npk) = 40000 23 Max angular momentum in pseudopotentials (lmaxx) = 3 24 file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized 25 26 Subspace diagonalization in iterative solution of the eigenvalue problem: 27 a serial algorithm will be used 28 29 30 Parallelization info 31 -------------------- 32 sticks: dense smooth PW G-vecs: dense smooth PW 33 Min 210 69 27 2799 533 129 34 Max 211 70 28 2802 534 130 35 Sum 421 139 55 5601 1067 259 36 37 38 39 bravais-lattice index = 2 40 lattice parameter (alat) = 6.4800 a.u. 41 unit-cell volume = 68.0244 (a.u.)^3 42 number of atoms/cell = 1 43 number of atomic types = 1 44 number of electrons = 10.00 45 number of Kohn-Sham states= 9 46 kinetic-energy cutoff = 24.0000 Ry 47 charge density cutoff = 288.0000 Ry 48 convergence threshold = 1.0E-10 49 mixing beta = 0.7000 50 number of iterations used = 8 plain mixing 51 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) 52 53 celldm(1)= 6.480000 celldm(2)= 0.000000 celldm(3)= 0.000000 54 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 55 56 crystal axes: (cart. coord. in units of alat) 57 a(1) = ( -0.500000 0.000000 0.500000 ) 58 a(2) = ( 0.000000 0.500000 0.500000 ) 59 a(3) = ( -0.500000 0.500000 0.000000 ) 60 61 reciprocal axes: (cart. coord. in units 2 pi/alat) 62 b(1) = ( -1.000000 -1.000000 1.000000 ) 63 b(2) = ( 1.000000 1.000000 1.000000 ) 64 b(3) = ( -1.000000 1.000000 -1.000000 ) 65 66 67 PseudoPot. # 1 for Ni read from file: 68 /home/pietro/espresso-svn/pseudo/Ni.pz-nd-rrkjus.UPF 69 MD5 check sum: bf64e4f20c74808dea28321d1ca350c3 70 Pseudo is Ultrasoft + core correction, Zval = 10.0 71 Generated by new atomic code, or converted to UPF format 72 Using radial grid of 1203 points, 6 beta functions with: 73 l(1) = 0 74 l(2) = 0 75 l(3) = 1 76 l(4) = 1 77 l(5) = 2 78 l(6) = 2 79 Q(r) pseudized with 0 coefficients 80 81 82 atomic species valence mass pseudopotential 83 Ni 10.00 58.69000 Ni( 1.00) 84 85 Starting magnetic structure 86 atomic species magnetization 87 Ni 0.700 88 89 48 Sym. Ops., with inversion, found 90 91 92 93 Cartesian axes 94 95 site n. atom positions (alat units) 96 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 97 98 number of k points= 60 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 99 cart. coord. in units 2pi/alat 100 k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0039062 101 k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0117188 102 k( 3) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0117188 103 k( 4) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0117188 104 k( 5) = ( 0.0625000 0.0625000 0.5625000), wk = 0.0117188 105 k( 6) = ( 0.0625000 0.0625000 0.6875000), wk = 0.0117188 106 k( 7) = ( 0.0625000 0.0625000 0.8125000), wk = 0.0117188 107 k( 8) = ( 0.0625000 0.0625000 0.9375000), wk = 0.0117188 108 k( 9) = ( 0.0625000 0.1875000 0.1875000), wk = 0.0117188 109 k( 10) = ( 0.0625000 0.1875000 0.3125000), wk = 0.0234375 110 k( 11) = ( 0.0625000 0.1875000 0.4375000), wk = 0.0234375 111 k( 12) = ( 0.0625000 0.1875000 0.5625000), wk = 0.0234375 112 k( 13) = ( 0.0625000 0.1875000 0.6875000), wk = 0.0234375 113 k( 14) = ( 0.0625000 0.1875000 0.8125000), wk = 0.0234375 114 k( 15) = ( 0.0625000 0.1875000 0.9375000), wk = 0.0234375 115 k( 16) = ( 0.0625000 0.3125000 0.3125000), wk = 0.0117188 116 k( 17) = ( 0.0625000 0.3125000 0.4375000), wk = 0.0234375 117 k( 18) = ( 0.0625000 0.3125000 0.5625000), wk = 0.0234375 118 k( 19) = ( 0.0625000 0.3125000 0.6875000), wk = 0.0234375 119 k( 20) = ( 0.0625000 0.3125000 0.8125000), wk = 0.0234375 120 k( 21) = ( 0.0625000 0.3125000 0.9375000), wk = 0.0234375 121 k( 22) = ( 0.0625000 0.4375000 0.4375000), wk = 0.0117188 122 k( 23) = ( 0.0625000 0.4375000 0.5625000), wk = 0.0234375 123 k( 24) = ( 0.0625000 0.4375000 0.6875000), wk = 0.0234375 124 k( 25) = ( 0.0625000 0.4375000 0.8125000), wk = 0.0234375 125 k( 26) = ( 0.0625000 0.4375000 0.9375000), wk = 0.0234375 126 k( 27) = ( 0.0625000 0.5625000 0.5625000), wk = 0.0117188 127 k( 28) = ( 0.0625000 0.5625000 0.6875000), wk = 0.0234375 128 k( 29) = ( 0.0625000 0.5625000 0.8125000), wk = 0.0234375 129 k( 30) = ( 0.0625000 0.6875000 0.6875000), wk = 0.0117188 130 k( 31) = ( 0.0625000 0.6875000 0.8125000), wk = 0.0234375 131 k( 32) = ( 0.0625000 0.8125000 0.8125000), wk = 0.0117188 132 k( 33) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0039062 133 k( 34) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0117188 134 k( 35) = ( 0.1875000 0.1875000 0.4375000), wk = 0.0117188 135 k( 36) = ( 0.1875000 0.1875000 0.5625000), wk = 0.0117188 136 k( 37) = ( 0.1875000 0.1875000 0.6875000), wk = 0.0117188 137 k( 38) = ( 0.1875000 0.1875000 0.8125000), wk = 0.0117188 138 k( 39) = ( 0.1875000 0.3125000 0.3125000), wk = 0.0117188 139 k( 40) = ( 0.1875000 0.3125000 0.4375000), wk = 0.0234375 140 k( 41) = ( 0.1875000 0.3125000 0.5625000), wk = 0.0234375 141 k( 42) = ( 0.1875000 0.3125000 0.6875000), wk = 0.0234375 142 k( 43) = ( 0.1875000 0.3125000 0.8125000), wk = 0.0234375 143 k( 44) = ( 0.1875000 0.4375000 0.4375000), wk = 0.0117188 144 k( 45) = ( 0.1875000 0.4375000 0.5625000), wk = 0.0234375 145 k( 46) = ( 0.1875000 0.4375000 0.6875000), wk = 0.0234375 146 k( 47) = ( 0.1875000 0.4375000 0.8125000), wk = 0.0234375 147 k( 48) = ( 0.1875000 0.5625000 0.5625000), wk = 0.0117188 148 k( 49) = ( 0.1875000 0.5625000 0.6875000), wk = 0.0234375 149 k( 50) = ( 0.1875000 0.6875000 0.6875000), wk = 0.0117188 150 k( 51) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0039062 151 k( 52) = ( 0.3125000 0.3125000 0.4375000), wk = 0.0117188 152 k( 53) = ( 0.3125000 0.3125000 0.5625000), wk = 0.0117188 153 k( 54) = ( 0.3125000 0.3125000 0.6875000), wk = 0.0117188 154 k( 55) = ( 0.3125000 0.4375000 0.4375000), wk = 0.0117188 155 k( 56) = ( 0.3125000 0.4375000 0.5625000), wk = 0.0234375 156 k( 57) = ( 0.3125000 0.4375000 0.6875000), wk = 0.0234375 157 k( 58) = ( 0.3125000 0.5625000 0.5625000), wk = 0.0117188 158 k( 59) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0039062 159 k( 60) = ( 0.4375000 0.4375000 0.5625000), wk = 0.0117188 160 161 Dense grid: 5601 G-vectors FFT dimensions: ( 25, 25, 25) 162 163 Smooth grid: 1067 G-vectors FFT dimensions: ( 15, 15, 15) 164 165 Estimated max dynamical RAM per process > 4.08MB 166 167 Estimated total allocated dynamical RAM > 8.15MB 168 Generating pointlists ... 169 new r_m : 0.2917 (alat units) 1.8901 (a.u.) for type 1 170 171 Check: negative/imaginary core charge= -0.000015 0.000000 172 173 Initial potential from superposition of free atoms 174 175 starting charge 9.99966, renormalised to 10.00000 176 Starting wfc are 6 randomized atomic wfcs + 3 random wfc 177 178 total cpu time spent up to now is 0.5 secs 179 180 per-process dynamical memory: 9.1 Mb 181 182 Self-consistent Calculation 183 184 iteration # 1 ecut= 24.00 Ry beta=0.70 185 Davidson diagonalization with overlap 186 ethr = 1.00E-02, avg # of iterations = 4.2 187 188 total cpu time spent up to now is 0.9 secs 189 190 total energy = -85.34898273 Ry 191 Harris-Foulkes estimate = -85.36841722 Ry 192 estimated scf accuracy < 0.91588252 Ry 193 194 total magnetization = 1.85 Bohr mag/cell 195 absolute magnetization = 1.87 Bohr mag/cell 196 197 iteration # 2 ecut= 24.00 Ry beta=0.70 198 Davidson diagonalization with overlap 199 ethr = 9.16E-03, avg # of iterations = 2.0 200 201 total cpu time spent up to now is 1.1 secs 202 203 total energy = -85.52863258 Ry 204 Harris-Foulkes estimate = -85.84252768 Ry 205 estimated scf accuracy < 0.93769504 Ry 206 207 total magnetization = 0.66 Bohr mag/cell 208 absolute magnetization = 0.78 Bohr mag/cell 209 210 iteration # 3 ecut= 24.00 Ry beta=0.70 211 Davidson diagonalization with overlap 212 ethr = 9.16E-03, avg # of iterations = 1.0 213 214 total cpu time spent up to now is 1.3 secs 215 216 total energy = -85.71075893 Ry 217 Harris-Foulkes estimate = -85.68292280 Ry 218 estimated scf accuracy < 0.04343615 Ry 219 220 total magnetization = 1.00 Bohr mag/cell 221 absolute magnetization = 1.10 Bohr mag/cell 222 223 iteration # 4 ecut= 24.00 Ry beta=0.70 224 Davidson diagonalization with overlap 225 ethr = 4.34E-04, avg # of iterations = 1.0 226 227 total cpu time spent up to now is 1.4 secs 228 229 total energy = -85.72218440 Ry 230 Harris-Foulkes estimate = -85.72164150 Ry 231 estimated scf accuracy < 0.00123037 Ry 232 233 total magnetization = 0.62 Bohr mag/cell 234 absolute magnetization = 0.74 Bohr mag/cell 235 236 iteration # 5 ecut= 24.00 Ry beta=0.70 237 Davidson diagonalization with overlap 238 ethr = 1.23E-05, avg # of iterations = 2.0 239 240 total cpu time spent up to now is 1.6 secs 241 242 total energy = -85.72251023 Ry 243 Harris-Foulkes estimate = -85.72235654 Ry 244 estimated scf accuracy < 0.00019072 Ry 245 246 total magnetization = 0.62 Bohr mag/cell 247 absolute magnetization = 0.71 Bohr mag/cell 248 249 iteration # 6 ecut= 24.00 Ry beta=0.70 250 Davidson diagonalization with overlap 251 ethr = 1.91E-06, avg # of iterations = 1.8 252 253 total cpu time spent up to now is 1.8 secs 254 255 total energy = -85.72256222 Ry 256 Harris-Foulkes estimate = -85.72257240 Ry 257 estimated scf accuracy < 0.00002555 Ry 258 259 total magnetization = 0.62 Bohr mag/cell 260 absolute magnetization = 0.69 Bohr mag/cell 261 262 iteration # 7 ecut= 24.00 Ry beta=0.70 263 Davidson diagonalization with overlap 264 ethr = 2.55E-07, avg # of iterations = 1.3 265 266 total cpu time spent up to now is 2.0 secs 267 268 total energy = -85.72256746 Ry 269 Harris-Foulkes estimate = -85.72256749 Ry 270 estimated scf accuracy < 0.00000009 Ry 271 272 total magnetization = 0.62 Bohr mag/cell 273 absolute magnetization = 0.69 Bohr mag/cell 274 275 iteration # 8 ecut= 24.00 Ry beta=0.70 276 Davidson diagonalization with overlap 277 ethr = 8.66E-10, avg # of iterations = 2.8 278 279 total cpu time spent up to now is 2.3 secs 280 281 total energy = -85.72256763 Ry 282 Harris-Foulkes estimate = -85.72256754 Ry 283 estimated scf accuracy < 0.00000016 Ry 284 285 total magnetization = 0.62 Bohr mag/cell 286 absolute magnetization = 0.69 Bohr mag/cell 287 288 iteration # 9 ecut= 24.00 Ry beta=0.70 289 Davidson diagonalization with overlap 290 ethr = 8.66E-10, avg # of iterations = 1.0 291 292 total cpu time spent up to now is 2.5 secs 293 294 total energy = -85.72256763 Ry 295 Harris-Foulkes estimate = -85.72256763 Ry 296 estimated scf accuracy < 2.1E-09 Ry 297 298 total magnetization = 0.62 Bohr mag/cell 299 absolute magnetization = 0.69 Bohr mag/cell 300 301 iteration # 10 ecut= 24.00 Ry beta=0.70 302 Davidson diagonalization with overlap 303 ethr = 2.05E-11, avg # of iterations = 1.0 304 305 total cpu time spent up to now is 2.6 secs 306 307 total energy = -85.72256763 Ry 308 Harris-Foulkes estimate = -85.72256763 Ry 309 estimated scf accuracy < 5.2E-10 Ry 310 311 total magnetization = 0.62 Bohr mag/cell 312 absolute magnetization = 0.69 Bohr mag/cell 313 314 iteration # 11 ecut= 24.00 Ry beta=0.70 315 Davidson diagonalization with overlap 316 ethr = 5.19E-12, avg # of iterations = 1.0 317 318 Magnetic moment per site: 319 atom: 1 charge: 8.6888 magn: 0.6538 constr: 0.0000 320 321 total cpu time spent up to now is 2.8 secs 322 323 End of self-consistent calculation 324 325 Number of k-points >= 100: set verbosity='high' to print the bands. 326 327 the Fermi energy is 15.2988 ev 328 329! total energy = -85.72256763 Ry 330 Harris-Foulkes estimate = -85.72256763 Ry 331 estimated scf accuracy < 7.5E-13 Ry 332 333 The total energy is the sum of the following terms: 334 335 one-electron contribution = 0.29268226 Ry 336 hartree contribution = 14.34695417 Ry 337 xc contribution = -29.60850600 Ry 338 ewald contribution = -70.75404435 Ry 339 smearing contrib. (-TS) = 0.00034630 Ry 340 341 total magnetization = 0.62 Bohr mag/cell 342 absolute magnetization = 0.69 Bohr mag/cell 343 344 convergence has been achieved in 11 iterations 345 346 Writing output data file ni.save 347 348 init_run : 0.49s CPU 0.49s WALL ( 1 calls) 349 electrons : 2.16s CPU 2.26s WALL ( 1 calls) 350 351 Called by init_run: 352 wfcinit : 0.06s CPU 0.06s WALL ( 1 calls) 353 potinit : 0.01s CPU 0.01s WALL ( 1 calls) 354 355 Called by electrons: 356 c_bands : 1.60s CPU 1.68s WALL ( 11 calls) 357 sum_band : 0.41s CPU 0.41s WALL ( 11 calls) 358 v_of_rho : 0.05s CPU 0.05s WALL ( 12 calls) 359 newd : 0.11s CPU 0.11s WALL ( 12 calls) 360 mix_rho : 0.00s CPU 0.00s WALL ( 11 calls) 361 362 Called by c_bands: 363 init_us_2 : 0.08s CPU 0.07s WALL ( 2760 calls) 364 cegterg : 1.48s CPU 1.57s WALL ( 1320 calls) 365 366 Called by sum_band: 367 sum_band:bec : 0.01s CPU 0.01s WALL ( 1320 calls) 368 addusdens : 0.14s CPU 0.14s WALL ( 11 calls) 369 370 Called by *egterg: 371 h_psi : 0.83s CPU 0.91s WALL ( 3736 calls) 372 s_psi : 0.05s CPU 0.07s WALL ( 3736 calls) 373 g_psi : 0.01s CPU 0.01s WALL ( 2296 calls) 374 cdiaghg : 0.39s CPU 0.38s WALL ( 3616 calls) 375 376 Called by h_psi: 377 h_psi:pot : 0.82s CPU 0.91s WALL ( 3736 calls) 378 h_psi:calbec : 0.08s CPU 0.08s WALL ( 3736 calls) 379 vloc_psi : 0.68s CPU 0.75s WALL ( 3736 calls) 380 add_vuspsi : 0.06s CPU 0.07s WALL ( 3736 calls) 381 382 General routines 383 calbec : 0.09s CPU 0.10s WALL ( 5056 calls) 384 fft : 0.01s CPU 0.02s WALL ( 194 calls) 385 ffts : 0.00s CPU 0.00s WALL ( 46 calls) 386 fftw : 0.62s CPU 0.70s WALL ( 67236 calls) 387 interpolate : 0.00s CPU 0.01s WALL ( 46 calls) 388 davcio : 0.00s CPU 0.00s WALL ( 120 calls) 389 390 Parallel routines 391 fft_scatter : 0.17s CPU 0.20s WALL ( 67476 calls) 392 393 PWSCF : 2.80s CPU 2.90s WALL 394 395 396 This run was terminated on: 15:25:51 7Feb2017 397 398=------------------------------------------------------------------------------= 399 JOB DONE. 400=------------------------------------------------------------------------------= 401