1 2 Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 8:40 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 4 processors 12 R & G space division: proc/nbgrp/npool/nimage = 4 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 25 Atomic positions and unit cell read from directory: 26 /home/pietro/espresso-svn/tempdir/fe.save/ 27 28 file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized 29 30 Subspace diagonalization in iterative solution of the eigenvalue problem: 31 a serial algorithm will be used 32 33 34 Parallelization info 35 -------------------- 36 sticks: dense smooth PW G-vecs: dense smooth PW 37 Min 76 38 16 841 301 91 38 Max 78 39 17 842 302 93 39 Sum 307 155 67 3367 1205 369 40 41 42 43 bravais-lattice index = 3 44 lattice parameter (alat) = 5.2170 a.u. 45 unit-cell volume = 70.9958 (a.u.)^3 46 number of atoms/cell = 1 47 number of atomic types = 1 48 number of electrons = 8.00 49 number of Kohn-Sham states= 16 50 kinetic-energy cutoff = 25.0000 Ry 51 charge density cutoff = 200.0000 Ry 52 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) 53 Noncollinear calculation without spin-orbit 54 55 56 celldm(1)= 5.217000 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) = ( 0.500000 0.500000 0.500000 ) 61 a(2) = ( -0.500000 0.500000 0.500000 ) 62 a(3) = ( -0.500000 -0.500000 0.500000 ) 63 64 reciprocal axes: (cart. coord. in units 2 pi/alat) 65 b(1) = ( 1.000000 0.000000 1.000000 ) 66 b(2) = ( -1.000000 1.000000 0.000000 ) 67 b(3) = ( 0.000000 -1.000000 1.000000 ) 68 69 70 PseudoPot. # 1 for Fe read from file: 71 /home/pietro/espresso-svn/pseudo/Fe.pz-nd-rrkjus.UPF 72 MD5 check sum: 2e083728ad07023434bc1cc596eb954d 73 Pseudo is Ultrasoft + core correction, Zval = 8.0 74 Generated by new atomic code, or converted to UPF format 75 Using radial grid of 957 points, 6 beta functions with: 76 l(1) = 0 77 l(2) = 0 78 l(3) = 1 79 l(4) = 1 80 l(5) = 2 81 l(6) = 2 82 Q(r) pseudized with 0 coefficients 83 84 85 atomic species valence mass pseudopotential 86 Fe 8.00 55.84700 Fe( 1.00) 87 88 16 Sym. Ops., with inversion, found 89 90 91 92 Cartesian axes 93 94 site n. atom positions (alat units) 95 1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 96 97 number of k points= 28 98 cart. coord. in units 2pi/alat 99 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0357143 100 k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0357143 101 k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0357143 102 k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0357143 103 k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0357143 104 k( 6) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0357143 105 k( 7) = ( 0.0000000 0.0000000 0.6000000), wk = 0.0357143 106 k( 8) = ( 0.0000000 0.0000000 0.7000000), wk = 0.0357143 107 k( 9) = ( 0.0000000 0.0000000 0.8000000), wk = 0.0357143 108 k( 10) = ( 0.0000000 0.0000000 0.9000000), wk = 0.0357143 109 k( 11) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0357143 110 k( 12) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0357143 111 k( 13) = ( 0.0000000 0.1000000 0.1000000), wk = 0.0357143 112 k( 14) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0357143 113 k( 15) = ( 0.0000000 0.3000000 0.3000000), wk = 0.0357143 114 k( 16) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0357143 115 k( 17) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0357143 116 k( 18) = ( 0.0000000 0.6000000 0.6000000), wk = 0.0357143 117 k( 19) = ( 0.0000000 0.7000000 0.7000000), wk = 0.0357143 118 k( 20) = ( 0.0000000 0.8000000 0.8000000), wk = 0.0357143 119 k( 21) = ( 0.0000000 0.9000000 0.9000000), wk = 0.0357143 120 k( 22) = ( 0.0000000 1.0000000 1.0000000), wk = 0.0357143 121 k( 23) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0357143 122 k( 24) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0357143 123 k( 25) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0357143 124 k( 26) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0357143 125 k( 27) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0357143 126 k( 28) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0357143 127 128 Dense grid: 3367 G-vectors FFT dimensions: ( 24, 24, 24) 129 130 Smooth grid: 1205 G-vectors FFT dimensions: ( 15, 15, 15) 131 132 Estimated max dynamical RAM per process > 1.06Mb 133 134 Estimated total allocated dynamical RAM > 4.26Mb 135 Generating pointlists ... 136 new r_m : 0.3572 (alat units) 1.8637 (a.u.) for type 1 137 138 Check: negative/imaginary core charge= -0.000013 0.000000 139 140 The potential is recalculated from file : 141 /home/pietro/espresso-svn/tempdir/fe.save/charge-density.dat 142 143 Starting wfc are 12 randomized atomic wfcs + 4 random wfc 144 145 Band Structure Calculation 146 Davidson diagonalization with overlap 147 148 ethr = 1.25E-10, avg # of iterations = 24.8 149 150 total cpu time spent up to now is 2.4 secs 151 152 End of band structure calculation 153 154 k = 0.0000 0.0000 0.0000 ( 141 PWs) bands (ev): 155 156 5.4382 6.2099 11.7312 11.7313 11.7313 13.5024 13.5024 14.7362 157 14.7362 14.7362 16.5711 16.5711 39.7154 39.7154 39.7154 40.2525 158 159 k = 0.0000 0.0000 0.1000 ( 145 PWs) bands (ev): 160 161 5.6601 6.4331 11.7300 11.7300 11.7949 13.3924 13.5454 14.7246 162 14.7246 14.8075 16.4313 16.6250 38.6082 39.2626 39.6020 39.6020 163 164 k = 0.0000 0.0000 0.2000 ( 148 PWs) bands (ev): 165 166 6.3036 7.0833 11.7407 11.7407 11.9804 13.0723 13.6680 14.7090 167 14.7090 15.0156 16.0269 16.7723 36.7279 37.5581 38.8513 38.8513 168 169 k = 0.0000 0.0000 0.3000 ( 148 PWs) bands (ev): 170 171 7.2917 8.0976 11.8007 11.8007 12.2725 12.5742 13.8672 14.7382 172 14.7382 15.3442 15.4033 16.9806 35.0348 36.0467 37.0955 37.0955 173 174 k = 0.0000 0.0000 0.4000 ( 152 PWs) bands (ev): 175 176 8.4527 9.3487 11.9503 11.9546 11.9546 12.6461 14.2041 14.6329 177 14.8707 14.8707 15.7658 17.2413 33.6942 34.8195 34.8195 34.8894 178 179 k = 0.0000 0.0000 0.5000 ( 144 PWs) bands (ev): 180 181 9.4491 10.5969 11.2675 12.2381 12.2382 13.0673 13.8035 14.9150 182 15.1548 15.1548 16.2433 17.6651 32.4506 32.4506 32.7002 33.8750 183 184 k = 0.0000 0.0000 0.6000 ( 152 PWs) bands (ev): 185 186 9.9021 10.5972 11.4732 12.6639 12.6639 13.0028 13.4959 15.6146 187 15.6146 16.3272 16.7317 18.5595 30.1681 30.1682 31.5542 31.5542 188 189 k = 0.0000 0.0000 0.7000 ( 144 PWs) bands (ev): 190 191 9.8286 10.0054 11.7508 12.3060 13.2093 13.2094 13.8893 16.2378 192 16.2378 17.1818 18.4379 20.1751 28.1104 28.1104 29.4065 29.4065 193 194 k = 0.0000 0.0000 0.8000 ( 144 PWs) bands (ev): 195 196 9.5311 9.5450 11.6227 11.7701 13.7985 13.7985 14.2058 16.9537 197 16.9537 17.5455 20.9600 22.3495 26.4056 26.4056 27.5642 27.5642 198 199 k = 0.0000 0.0000 0.9000 ( 148 PWs) bands (ev): 200 201 9.2540 9.2598 11.4112 11.4337 14.2864 14.2864 14.4112 17.5914 202 17.5914 17.7822 23.4738 24.5844 25.2367 25.2367 26.2379 26.2379 203 204 k = 0.0000 0.0000 1.0000 ( 164 PWs) bands (ev): 205 206 9.1545 9.1545 11.3192 11.3193 14.4821 14.4822 14.4822 17.8642 207 17.8643 17.8643 24.8114 24.8114 24.8114 25.7334 25.7334 25.7334 208 209 k = 0.0000 0.0000 0.0000 ( 141 PWs) bands (ev): 210 211 5.4382 6.2099 11.7312 11.7313 11.7313 13.5024 13.5024 14.7362 212 14.7362 14.7362 16.5711 16.5711 39.7154 39.7154 39.7154 40.2525 213 214 k = 0.0000 0.1000 0.1000 ( 146 PWs) bands (ev): 215 216 5.8774 6.6526 11.6056 11.7187 11.9803 13.3798 13.5132 14.5800 217 14.6938 15.0113 16.4189 16.5845 37.6143 38.4548 39.1853 39.5874 218 219 k = 0.0000 0.2000 0.2000 ( 152 PWs) bands (ev): 220 221 7.0755 7.8897 11.2861 11.6486 12.6666 13.2221 13.5514 14.1869 222 14.4463 15.7754 16.2586 16.6349 33.3778 34.6115 37.3445 38.0461 223 224 k = 0.0000 0.3000 0.3000 ( 156 PWs) bands (ev): 225 226 8.4475 9.5457 10.9090 11.9261 13.2784 13.5985 13.6206 13.7293 227 14.1832 16.3724 16.7304 16.8303 28.7064 30.2417 35.2436 35.9136 228 229 k = 0.0000 0.4000 0.4000 ( 152 PWs) bands (ev): 230 231 8.9393 10.6170 10.6917 13.2987 13.3791 13.6559 13.6953 14.4418 232 14.7946 16.5522 16.8371 17.8077 24.5234 26.4017 33.7639 34.3764 233 234 k = 0.0000 0.5000 0.5000 ( 150 PWs) bands (ev): 235 236 8.9469 10.5083 10.9321 13.2496 13.4555 13.7286 14.7912 14.9239 237 15.6592 16.5749 16.8856 18.2210 22.4226 24.6180 33.2384 33.8247 238 239 k = 0.0000 0.6000 0.6000 ( 152 PWs) bands (ev): 240 241 8.9393 10.6170 10.6917 13.2987 13.3791 13.6559 13.6953 14.4418 242 14.7946 16.5522 16.8371 17.8077 24.5234 26.4017 33.7639 34.3764 243 244 k = 0.0000 0.7000 0.7000 ( 156 PWs) bands (ev): 245 246 8.4475 9.5457 10.9090 11.9261 13.2784 13.5985 13.6206 13.7293 247 14.1832 16.3724 16.7304 16.8303 28.7064 30.2417 35.2436 35.9136 248 249 k = 0.0000 0.8000 0.8000 ( 152 PWs) bands (ev): 250 251 7.0755 7.8897 11.2861 11.6486 12.6666 13.2221 13.5514 14.1869 252 14.4463 15.7754 16.2586 16.6349 33.3778 34.6115 37.3445 38.0461 253 254 k = 0.0000 0.9000 0.9000 ( 146 PWs) bands (ev): 255 256 5.8774 6.6526 11.6056 11.7187 11.9803 13.3798 13.5132 14.5800 257 14.6938 15.0113 16.4189 16.5845 37.6143 38.4548 39.1853 39.5874 258 259 k = 0.0000 1.0000 1.0000 ( 141 PWs) bands (ev): 260 261 5.4382 6.2099 11.7312 11.7313 11.7313 13.5024 13.5024 14.7362 262 14.7362 14.7362 16.5711 16.5711 39.7154 39.7154 39.7154 40.2525 263 264 k = 0.0000 0.0000 0.0000 ( 141 PWs) bands (ev): 265 266 5.4382 6.2099 11.7312 11.7313 11.7313 13.5024 13.5024 14.7362 267 14.7362 14.7362 16.5711 16.5711 39.7154 39.7154 39.7154 40.2525 268 269 k = 0.1000 0.1000 0.1000 ( 153 PWs) bands (ev): 270 271 6.0909 6.8690 11.5880 11.5880 12.1716 13.4320 13.4320 14.5434 272 14.5434 15.2169 16.4862 16.4862 37.4580 37.4580 38.3295 38.3295 273 274 k = 0.2000 0.2000 0.2000 ( 150 PWs) bands (ev): 275 276 7.8190 8.6657 11.1532 11.1532 13.4255 13.4255 13.4647 13.9491 277 13.9491 16.5037 16.5037 16.5702 33.3006 33.3006 34.4832 34.4833 278 279 k = 0.3000 0.3000 0.3000 ( 153 PWs) bands (ev): 280 281 9.8520 10.6937 10.6937 11.0281 13.3030 13.3031 13.5679 13.5680 282 15.6666 16.6975 16.6976 18.6046 29.3737 29.3737 30.7751 30.7751 283 284 k = 0.4000 0.4000 0.4000 ( 149 PWs) bands (ev): 285 286 10.5408 10.5408 10.9578 12.8249 12.9948 12.9948 13.7144 13.7144 287 16.8760 16.8760 19.1006 21.4175 26.0966 26.0966 27.6929 27.6968 288 289 k = 0.5000 0.5000 0.5000 ( 152 PWs) bands (ev): 290 291 10.7357 10.7357 10.7357 13.0635 13.0635 13.0635 13.7714 13.7714 292 16.9403 16.9403 23.5806 23.5806 23.5806 25.3546 25.3546 25.3546 293 294 Writing output data file fe.save 295 296 init_run : 0.13s CPU 0.16s WALL ( 1 calls) 297 electrons : 1.82s CPU 1.97s WALL ( 1 calls) 298 299 Called by init_run: 300 wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) 301 potinit : 0.01s CPU 0.01s WALL ( 1 calls) 302 303 Called by electrons: 304 c_bands : 1.82s CPU 1.97s WALL ( 1 calls) 305 v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) 306 newd : 0.00s CPU 0.01s WALL ( 1 calls) 307 308 Called by c_bands: 309 init_us_2 : 0.01s CPU 0.00s WALL ( 28 calls) 310 cegterg : 1.74s CPU 1.90s WALL ( 48 calls) 311 312 Called by sum_band: 313 314 Called by *egterg: 315 h_psi : 0.56s CPU 0.60s WALL ( 771 calls) 316 s_psi : 0.04s CPU 0.04s WALL ( 771 calls) 317 g_psi : 0.00s CPU 0.00s WALL ( 695 calls) 318 cdiaghg : 0.80s CPU 0.87s WALL ( 723 calls) 319 320 Called by h_psi: 321 h_psi:pot : 0.56s CPU 0.60s WALL ( 771 calls) 322 h_psi:calbec : 0.05s CPU 0.05s WALL ( 771 calls) 323 vloc_psi : 0.46s CPU 0.50s WALL ( 771 calls) 324 add_vuspsi : 0.05s CPU 0.05s WALL ( 771 calls) 325 326 General routines 327 calbec : 0.05s CPU 0.05s WALL ( 771 calls) 328 fft : 0.01s CPU 0.01s WALL ( 15 calls) 329 ffts : 0.00s CPU 0.00s WALL ( 4 calls) 330 fftw : 0.34s CPU 0.37s WALL ( 27272 calls) 331 interpolate : 0.00s CPU 0.00s WALL ( 4 calls) 332 davcio : 0.00s CPU 0.00s WALL ( 28 calls) 333 334 Parallel routines 335 fft_scatter : 0.14s CPU 0.15s WALL ( 27291 calls) 336 337 PWSCF : 2.31s CPU 2.54s WALL 338 339 340 This run was terminated on: 15: 8:43 6Dec2016 341 342=------------------------------------------------------------------------------= 343 JOB DONE. 344=------------------------------------------------------------------------------= 345