1 2 Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10: 3:23 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 Serial version 12 Reading input from berry-1.in 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 19 Atomic positions and unit cell read from directory: 20 /home/giannozz/trunk/espresso/test-suite/..//tempdir/pwscf.save/ 21 22 23 G-vector sticks info 24 -------------------- 25 sticks: dense smooth PW G-vecs: dense smooth PW 26 Sum 869 437 137 19213 6763 1213 27 28 29 30 bravais-lattice index = 1 31 lattice parameter (alat) = 7.3699 a.u. 32 unit-cell volume = 400.2993 (a.u.)^3 33 number of atoms/cell = 5 34 number of atomic types = 3 35 number of electrons = 44.00 36 number of Kohn-Sham states= 22 37 kinetic-energy cutoff = 25.0000 Ry 38 charge density cutoff = 200.0000 Ry 39 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) 40 41 celldm(1)= 7.369900 celldm(2)= 0.000000 celldm(3)= 0.000000 42 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 43 44 crystal axes: (cart. coord. in units of alat) 45 a(1) = ( 1.000000 0.000000 0.000000 ) 46 a(2) = ( 0.000000 1.000000 0.000000 ) 47 a(3) = ( 0.000000 0.000000 1.000000 ) 48 49 reciprocal axes: (cart. coord. in units 2 pi/alat) 50 b(1) = ( 1.000000 0.000000 0.000000 ) 51 b(2) = ( 0.000000 1.000000 0.000000 ) 52 b(3) = ( 0.000000 0.000000 1.000000 ) 53 54 55 PseudoPot. # 1 for Pb read from file: 56 /home/giannozz/trunk/espresso/test-suite/..//pseudo/Pb.pz-d-van.UPF 57 MD5 check sum: 4e1e5920686a026ae26139ac417581ff 58 Pseudo is Ultrasoft, Zval = 14.0 59 Generated by new atomic code, or converted to UPF format 60 Using radial grid of 899 points, 6 beta functions with: 61 l(1) = 0 62 l(2) = 0 63 l(3) = 1 64 l(4) = 1 65 l(5) = 2 66 l(6) = 2 67 Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000 68 1.000 1.000 69 70 PseudoPot. # 2 for Ti read from file: 71 /home/giannozz/trunk/espresso/test-suite/..//pseudo/Ti.pz-sp-van_ak.UPF 72 MD5 check sum: 545d0e6e05332b8871a8093f427cb0ca 73 Pseudo is Ultrasoft, Zval = 12.0 74 Generated by new atomic code, or converted to UPF format 75 Using radial grid of 851 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 8 coefficients, rinner = 1.000 1.000 1.000 83 1.000 1.000 84 85 PseudoPot. # 3 for O read from file: 86 /home/giannozz/trunk/espresso/test-suite/..//pseudo/O.pz-van_ak.UPF 87 MD5 check sum: d814fcb982dd9af4fc6452aae6bb9318 88 Pseudo is Ultrasoft, Zval = 6.0 89 Generated by new atomic code, or converted to UPF format 90 Using radial grid of 737 points, 4 beta functions with: 91 l(1) = 0 92 l(2) = 0 93 l(3) = 1 94 l(4) = 1 95 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 96 97 98 atomic species valence mass pseudopotential 99 Pb 14.00 207.20000 Pb( 1.00) 100 Ti 12.00 47.86700 Ti( 1.00) 101 O 6.00 15.99940 O ( 1.00) 102 103 No symmetry found 104 105 106 107 Cartesian axes 108 109 site n. atom positions (alat units) 110 1 Pb tau( 1) = ( 0.0000000 0.0000000 0.0100000 ) 111 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 112 3 O tau( 3) = ( 0.0000000 0.5000000 0.5000000 ) 113 4 O tau( 4) = ( 0.5000000 0.5000000 0.0000000 ) 114 5 O tau( 5) = ( 0.5000000 0.0000000 0.5000000 ) 115 116 number of k points= 21 117 cart. coord. in units 2pi/alat 118 k( 1) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0714286 119 k( 2) = ( 0.1250000 0.1250000 -0.3333333), wk = 0.0714286 120 k( 3) = ( 0.1250000 0.1250000 -0.1666667), wk = 0.0714286 121 k( 4) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0714286 122 k( 5) = ( 0.1250000 0.1250000 0.1666667), wk = 0.0714286 123 k( 6) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0714286 124 k( 7) = ( 0.1250000 0.1250000 0.5000000), wk = 0.0714286 125 k( 8) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.1428571 126 k( 9) = ( 0.1250000 0.3750000 -0.3333333), wk = 0.1428571 127 k( 10) = ( 0.1250000 0.3750000 -0.1666667), wk = 0.1428571 128 k( 11) = ( 0.1250000 0.3750000 0.0000000), wk = 0.1428571 129 k( 12) = ( 0.1250000 0.3750000 0.1666667), wk = 0.1428571 130 k( 13) = ( 0.1250000 0.3750000 0.3333333), wk = 0.1428571 131 k( 14) = ( 0.1250000 0.3750000 0.5000000), wk = 0.1428571 132 k( 15) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0714286 133 k( 16) = ( 0.3750000 0.3750000 -0.3333333), wk = 0.0714286 134 k( 17) = ( 0.3750000 0.3750000 -0.1666667), wk = 0.0714286 135 k( 18) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0714286 136 k( 19) = ( 0.3750000 0.3750000 0.1666667), wk = 0.0714286 137 k( 20) = ( 0.3750000 0.3750000 0.3333333), wk = 0.0714286 138 k( 21) = ( 0.3750000 0.3750000 0.5000000), wk = 0.0714286 139 140 Dense grid: 19213 G-vectors FFT dimensions: ( 36, 36, 36) 141 142 Smooth grid: 6763 G-vectors FFT dimensions: ( 24, 24, 24) 143 144 Estimated max dynamical RAM per process > 67.39 MB 145 146 The potential is recalculated from file : 147 /home/giannozz/trunk/espresso/test-suite/..//tempdir/pwscf.save/charge-density.dat 148 149 Starting wfc are 31 randomized atomic wfcs 150 151 Band Structure Calculation 152 Davidson diagonalization with overlap 153 154 ethr = 2.27E-09, avg # of iterations = 11.3 155 156 total cpu time spent up to now is 8.2 secs 157 158 End of band structure calculation 159 160 k = 0.1250 0.1250-0.5000 ( 842 PWs) bands (ev): 161 162 -44.7030 -21.3840 -21.3143 -21.3142 -6.0482 -5.3493 -5.3048 -4.5245 163 -4.4478 -4.4253 -4.3761 -4.2222 3.4839 6.4509 7.2038 7.8124 164 8.2026 8.4259 9.2312 9.7817 9.9819 10.7887 165 166 k = 0.1250 0.1250-0.3333 ( 844 PWs) bands (ev): 167 168 -44.7035 -21.3644 -21.3152 -21.3150 -6.1905 -5.4009 -5.3678 -4.5048 169 -4.4530 -4.4365 -4.3318 -4.2199 3.6761 6.8998 7.1929 7.6374 170 8.3669 8.6540 9.2519 9.7983 9.9394 10.4605 171 172 k = 0.1250 0.1250-0.1667 ( 837 PWs) bands (ev): 173 174 -44.7041 -21.3247 -21.3169 -21.3165 -6.4698 -5.4917 -5.4817 -4.4630 175 -4.4569 -4.4414 -4.2582 -4.2377 4.1639 7.1337 7.1547 7.8934 176 8.8542 8.8873 9.6954 9.7689 9.8530 9.9290 177 178 k = 0.1250 0.1250 0.0000 ( 841 PWs) bands (ev): 179 180 -44.7046 -21.3178 -21.3172 -21.3047 -6.6056 -5.5354 -5.5325 -4.4530 181 -4.4413 -4.4401 -4.2554 -4.2272 4.4674 7.1282 7.2347 7.6339 182 9.1136 9.3302 9.5923 9.7708 10.0123 10.0578 183 184 k = 0.1250 0.1250 0.1667 ( 837 PWs) bands (ev): 185 186 -44.7041 -21.3247 -21.3169 -21.3165 -6.4698 -5.4917 -5.4817 -4.4630 187 -4.4569 -4.4414 -4.2582 -4.2377 4.1639 7.1337 7.1547 7.8934 188 8.8542 8.8873 9.6954 9.7689 9.8530 9.9290 189 190 k = 0.1250 0.1250 0.3333 ( 844 PWs) bands (ev): 191 192 -44.7035 -21.3644 -21.3152 -21.3150 -6.1905 -5.4009 -5.3678 -4.5048 193 -4.4530 -4.4365 -4.3318 -4.2199 3.6761 6.8998 7.1929 7.6374 194 8.3669 8.6540 9.2519 9.7983 9.9394 10.4605 195 196 k = 0.1250 0.1250 0.5000 ( 842 PWs) bands (ev): 197 198 -44.7030 -21.3840 -21.3143 -21.3142 -6.0482 -5.3493 -5.3048 -4.5245 199 -4.4478 -4.4253 -4.3761 -4.2222 3.4839 6.4509 7.2038 7.8124 200 8.2026 8.4259 9.2312 9.7817 9.9819 10.7887 201 202 k = 0.1250 0.3750-0.5000 ( 840 PWs) bands (ev): 203 204 -44.7017 -21.3811 -21.3698 -21.3119 -5.9357 -5.2092 -5.1602 -4.4862 205 -4.4269 -4.3671 -4.3011 -4.0855 3.1845 6.4407 6.7600 6.9541 206 7.2882 8.5795 9.0929 9.4148 9.4972 10.6953 207 208 k = 0.1250 0.3750-0.3333 ( 846 PWs) bands (ev): 209 210 -44.7023 -21.3708 -21.3616 -21.3127 -5.9551 -5.3018 -5.2238 -4.4904 211 -4.4518 -4.3845 -4.2730 -4.1504 3.3098 6.7090 6.8615 7.0270 212 7.5013 8.4782 9.2427 9.4224 9.9187 10.4759 213 214 k = 0.1250 0.3750-0.1667 ( 846 PWs) bands (ev): 215 216 -44.7032 -21.3727 -21.3223 -21.3144 -6.0879 -5.3810 -5.3277 -4.5084 217 -4.4533 -4.4226 -4.3163 -4.2249 3.5461 6.7247 7.0941 7.5669 218 8.2099 8.6318 9.0719 9.8771 9.9249 10.5099 219 220 k = 0.1250 0.3750 0.0000 ( 843 PWs) bands (ev): 221 222 -44.7036 -21.3737 -21.3152 -21.3025 -6.1942 -5.3809 -5.3567 -4.5075 223 -4.4747 -4.4380 -4.3885 -4.2156 3.6491 6.7215 7.5633 7.6678 224 8.2608 8.5650 9.5673 9.6887 9.9519 10.7306 225 226 k = 0.1250 0.3750 0.1667 ( 846 PWs) bands (ev): 227 228 -44.7032 -21.3727 -21.3223 -21.3144 -6.0879 -5.3810 -5.3277 -4.5084 229 -4.4533 -4.4226 -4.3163 -4.2249 3.5461 6.7247 7.0941 7.5669 230 8.2099 8.6318 9.0719 9.8771 9.9249 10.5099 231 232 k = 0.1250 0.3750 0.3333 ( 846 PWs) bands (ev): 233 234 -44.7023 -21.3708 -21.3616 -21.3127 -5.9551 -5.3018 -5.2238 -4.4904 235 -4.4518 -4.3845 -4.2730 -4.1504 3.3098 6.7090 6.8615 7.0270 236 7.5013 8.4782 9.2427 9.4224 9.9187 10.4759 237 238 k = 0.1250 0.3750 0.5000 ( 840 PWs) bands (ev): 239 240 -44.7017 -21.3811 -21.3698 -21.3119 -5.9357 -5.2092 -5.1602 -4.4862 241 -4.4269 -4.3671 -4.3011 -4.0855 3.1845 6.4407 6.7600 6.9541 242 7.2882 8.5795 9.0929 9.4148 9.4972 10.6953 243 244 k = 0.3750 0.3750-0.5000 ( 858 PWs) bands (ev): 245 246 -44.7010 -21.3785 -21.3674 -21.3672 -5.5581 -5.4573 -5.3867 -4.4062 247 -4.3881 -3.9987 -3.9888 -3.9452 4.0117 5.6335 5.7716 6.3480 248 6.8313 6.9482 7.1788 10.5511 10.6154 10.6924 249 250 k = 0.3750 0.3750-0.3333 ( 848 PWs) bands (ev): 251 252 -44.7011 -21.3683 -21.3681 -21.3591 -5.6142 -5.4180 -5.3963 -4.4181 253 -4.4115 -4.1181 -4.0375 -4.0199 3.7645 5.8960 5.9504 6.6163 254 6.9609 7.1215 8.0005 10.4393 10.4468 10.5774 255 256 k = 0.3750 0.3750-0.1667 ( 848 PWs) bands (ev): 257 258 -44.7020 -21.3702 -21.3698 -21.3200 -5.8810 -5.3028 -5.2442 -4.4765 259 -4.4327 -4.3223 -4.2399 -4.1108 3.3321 6.6426 6.6543 6.7627 260 7.1586 8.2814 9.2510 9.6215 9.7580 10.5659 261 262 k = 0.3750 0.3750 0.0000 ( 840 PWs) bands (ev): 263 264 -44.7022 -21.3711 -21.3706 -21.3002 -6.0230 -5.2107 -5.1379 -4.4867 265 -4.4755 -4.4665 -4.3379 -4.1452 3.1509 6.6820 6.8041 7.9517 266 8.0865 8.1061 8.5101 9.2796 10.0820 10.5693 267 268 k = 0.3750 0.3750 0.1667 ( 848 PWs) bands (ev): 269 270 -44.7020 -21.3702 -21.3698 -21.3200 -5.8810 -5.3028 -5.2442 -4.4765 271 -4.4327 -4.3223 -4.2399 -4.1108 3.3321 6.6426 6.6543 6.7627 272 7.1586 8.2814 9.2510 9.6215 9.7580 10.5659 273 274 k = 0.3750 0.3750 0.3333 ( 848 PWs) bands (ev): 275 276 -44.7011 -21.3683 -21.3681 -21.3591 -5.6142 -5.4180 -5.3963 -4.4181 277 -4.4115 -4.1181 -4.0375 -4.0199 3.7645 5.8960 5.9504 6.6163 278 6.9609 7.1215 8.0005 10.4393 10.4468 10.5774 279 280 k = 0.3750 0.3750 0.5000 ( 858 PWs) bands (ev): 281 282 -44.7010 -21.3785 -21.3674 -21.3672 -5.5581 -5.4573 -5.3867 -4.4062 283 -4.3881 -3.9987 -3.9888 -3.9452 4.0117 5.6335 5.7716 6.3480 284 6.8313 6.9482 7.1788 10.5511 10.6154 10.6924 285 286 highest occupied level (ev): 10.7887 287 288 289 290 ================================================== 291 POLARIZATION CALCULATION 292 !!! NOT THOROUGHLY TESTED !!! 293 -------------------------------------------------- 294 295 296 K-POINTS STRINGS USED IN CALCULATIONS 297 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 298 299 G-vector along string (2 pi/a): 0.00000 0.00000 1.00000 300 Modulus of the vector (1/bohr): 0.85255 301 Number of k-points per string: 7 302 Number of different strings : 3 303 304 305 IONIC POLARIZATION 306 ~~~~~~~~~~~~~~~~~~ 307 308 Note: (mod 1) means that the phases (angles ranging from 309 -pi to pi) have been mapped to the interval [-1/2,+1/2) by 310 dividing by 2*pi; (mod 2) refers to the interval [-1,+1) 311 312 ============================================================================ 313 Ion Species Charge Position Phase 314 ---------------------------------------------------------------------------- 315 1 Pb 14.000 0.0000 0.0000 0.0100 0.14000 (mod 2) 316 2 Ti 12.000 0.5000 0.5000 0.5000 0.00000 (mod 2) 317 3 O 6.000 0.0000 0.5000 0.5000 -1.00000 (mod 2) 318 4 O 6.000 0.5000 0.5000 0.0000 0.00000 (mod 2) 319 5 O 6.000 0.5000 0.0000 0.5000 -1.00000 (mod 2) 320 ---------------------------------------------------------------------------- 321 IONIC PHASE: 0.14000 (mod 2) 322 ============================================================================ 323 324 325 ELECTRONIC POLARIZATION 326 ~~~~~~~~~~~~~~~~~~~~~~~ 327 328 Note: (mod 1) means that the phases (angles ranging from 329 -pi to pi) have been mapped to the interval [-1/2,+1/2) by 330 dividing by 2*pi; (mod 2) refers to the interval [-1,+1) 331 332 ============================================================================ 333 Spin String Weight First k-point in string Phase 334 ---------------------------------------------------------------------------- 335 up 1 0.250000 0.1250 0.1250 -0.5000 -0.05389 (mod 1) 336 up 2 0.500000 0.1250 0.3750 -0.5000 -0.04819 (mod 1) 337 up 3 0.250000 0.3750 0.3750 -0.5000 -0.05007 (mod 1) 338 ---------------------------------------------------------------------------- 339 down 1 0.250000 0.1250 0.1250 -0.5000 -0.05389 (mod 1) 340 down 2 0.500000 0.1250 0.3750 -0.5000 -0.04819 (mod 1) 341 down 3 0.250000 0.3750 0.3750 -0.5000 -0.05007 (mod 1) 342 ---------------------------------------------------------------------------- 343 Average phase (up): -0.05008 (mod 1) 344 Average phase (down): -0.05008 (mod 1) 345 ELECTRONIC PHASE: -0.10017 (mod 2) 346 ============================================================================ 347 348 349 SUMMARY OF PHASES 350 ~~~~~~~~~~~~~~~~~ 351 352 Ionic Phase: 0.14000 (mod 2) 353 Electronic Phase: -0.10017 (mod 2) 354 TOTAL PHASE: 0.03983 (mod 2) 355 356 357 VALUES OF POLARIZATION 358 ~~~~~~~~~~~~~~~~~~~~~~ 359 360 The calculation of phases done along the direction of vector 3 361 of the reciprocal lattice gives the following contribution to 362 the polarization vector (in different units, and being Omega 363 the volume of the unit cell): 364 365 P = 0.2935519 (mod 14.7398000) (e/Omega).bohr 366 367 P = 0.0007333 (mod 0.0368220) e/bohr^2 368 369 P = 0.0419258 (mod 2.1051744) C/m^2 370 371 The polarization direction is: ( 0.00000 , 0.00000 , 1.00000 ) 372 373 374 ================================================== 375 376 377 378 Writing output data file pwscf.save 379 380 init_run : 1.36s CPU 1.41s WALL ( 1 calls) 381 electrons : 7.19s CPU 7.25s WALL ( 1 calls) 382 383 Called by init_run: 384 wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) 385 potinit : 0.01s CPU 0.02s WALL ( 1 calls) 386 387 Called by electrons: 388 c_bands : 6.50s CPU 6.56s WALL ( 1 calls) 389 v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) 390 newd : 0.10s CPU 0.14s WALL ( 1 calls) 391 392 Called by c_bands: 393 init_us_2 : 0.04s CPU 0.04s WALL ( 57 calls) 394 cegterg : 5.74s CPU 5.79s WALL ( 21 calls) 395 396 Called by sum_band: 397 398 Called by *egterg: 399 h_psi : 3.34s CPU 3.34s WALL ( 279 calls) 400 s_psi : 0.42s CPU 0.44s WALL ( 279 calls) 401 g_psi : 0.03s CPU 0.03s WALL ( 237 calls) 402 cdiaghg : 0.62s CPU 0.63s WALL ( 258 calls) 403 404 Called by h_psi: 405 h_psi:pot : 3.32s CPU 3.33s WALL ( 279 calls) 406 h_psi:calbec : 0.50s CPU 0.55s WALL ( 279 calls) 407 vloc_psi : 2.36s CPU 2.33s WALL ( 279 calls) 408 add_vuspsi : 0.46s CPU 0.45s WALL ( 279 calls) 409 410 General routines 411 calbec : 0.59s CPU 0.64s WALL ( 315 calls) 412 fft : 0.01s CPU 0.01s WALL ( 6 calls) 413 ffts : 0.00s CPU 0.00s WALL ( 1 calls) 414 fftw : 2.04s CPU 2.01s WALL ( 9538 calls) 415 interpolate : 0.00s CPU 0.00s WALL ( 1 calls) 416 davcio : 0.00s CPU 0.01s WALL ( 78 calls) 417 418 419 PWSCF : 8.84s CPU 8.97s WALL 420 421 422 This run was terminated on: 10: 3:32 12Jul2017 423 424=------------------------------------------------------------------------------= 425 JOB DONE. 426=------------------------------------------------------------------------------= 427