1 2 Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 9: 7 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 file Cu.pz-d-rrkjus.UPF: wavefunction(s) 3D 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 118 37 15 1683 309 76 34 Max 119 38 16 1684 312 77 35 Sum 475 151 61 6735 1243 307 36 37 38 39 bravais-lattice index = 2 40 lattice parameter (alat) = 6.7300 a.u. 41 unit-cell volume = 76.2053 (a.u.)^3 42 number of atoms/cell = 1 43 number of atomic types = 1 44 number of electrons = 11.00 45 number of Kohn-Sham states= 20 46 kinetic-energy cutoff = 25.0000 Ry 47 charge density cutoff = 300.0000 Ry 48 convergence threshold = 1.0E-08 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 Noncollinear calculation without spin-orbit 53 54 55 celldm(1)= 6.730000 celldm(2)= 0.000000 celldm(3)= 0.000000 56 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 57 58 crystal axes: (cart. coord. in units of alat) 59 a(1) = ( -0.500000 0.000000 0.500000 ) 60 a(2) = ( 0.000000 0.500000 0.500000 ) 61 a(3) = ( -0.500000 0.500000 0.000000 ) 62 63 reciprocal axes: (cart. coord. in units 2 pi/alat) 64 b(1) = ( -1.000000 -1.000000 1.000000 ) 65 b(2) = ( 1.000000 1.000000 1.000000 ) 66 b(3) = ( -1.000000 1.000000 -1.000000 ) 67 68 69 PseudoPot. # 1 for Cu read from file: 70 /home/pietro/espresso-svn/pseudo/Cu.pz-d-rrkjus.UPF 71 MD5 check sum: fd38ae683e239c95a66f426e1f8e5fc7 72 Pseudo is Ultrasoft, Zval = 11.0 73 Generated by new atomic code, or converted to UPF format 74 Using radial grid of 899 points, 3 beta functions with: 75 l(1) = 2 76 l(2) = 2 77 l(3) = 1 78 Q(r) pseudized with 0 coefficients 79 80 81 atomic species valence mass pseudopotential 82 Cu 11.00 63.55000 Cu( 1.00) 83 84 16 Sym. Ops., with inversion, found 85 86 87 88 Cartesian axes 89 90 site n. atom positions (alat units) 91 1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 92 93 number of k points= 59 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 94 cart. coord. in units 2pi/alat 95 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 96 k( 2) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0156250 97 k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 98 k( 4) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0156250 99 k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0078125 100 k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0078125 101 k( 7) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0312500 102 k( 8) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 103 k( 9) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0312500 104 k( 10) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0312500 105 k( 11) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0312500 106 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 107 k( 13) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0078125 108 k( 14) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0312500 109 k( 15) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0312500 110 k( 16) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0312500 111 k( 17) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0156250 112 k( 18) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0078125 113 k( 19) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0312500 114 k( 20) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0156250 115 k( 21) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0039062 116 k( 22) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0156250 117 k( 23) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.0312500 118 k( 24) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0156250 119 k( 25) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0156250 120 k( 26) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0312500 121 k( 27) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0156250 122 k( 28) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0078125 123 k( 29) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0039062 124 k( 30) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0039062 125 k( 31) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0156250 126 k( 32) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 127 k( 33) = ( -0.3750000 0.6250000 0.6250000), wk = 0.0156250 128 k( 34) = ( -0.2500000 0.5000000 0.5000000), wk = 0.0156250 129 k( 35) = ( -0.1250000 0.3750000 0.3750000), wk = 0.0156250 130 k( 36) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0078125 131 k( 37) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0039062 132 k( 38) = ( 0.6250000 -0.1250000 -0.1250000), wk = 0.0156250 133 k( 39) = ( -0.2500000 0.7500000 0.7500000), wk = 0.0156250 134 k( 40) = ( -0.1250000 0.6250000 0.6250000), wk = 0.0156250 135 k( 41) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0078125 136 k( 42) = ( 0.7500000 0.0000000 0.0000000), wk = 0.0039062 137 k( 43) = ( -0.1250000 0.8750000 0.8750000), wk = 0.0156250 138 k( 44) = ( 0.0000000 0.7500000 0.7500000), wk = 0.0078125 139 k( 45) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0019531 140 k( 46) = ( 0.5000000 0.0000000 -0.2500000), wk = 0.0156250 141 k( 47) = ( 0.0000000 -0.2500000 0.5000000), wk = 0.0156250 142 k( 48) = ( -0.3750000 0.8750000 0.6250000), wk = 0.0312500 143 k( 49) = ( 0.8750000 0.6250000 -0.3750000), wk = 0.0312500 144 k( 50) = ( -0.2500000 0.7500000 0.5000000), wk = 0.0312500 145 k( 51) = ( -0.2500000 1.0000000 0.7500000), wk = 0.0156250 146 k( 52) = ( 1.0000000 0.7500000 -0.2500000), wk = 0.0156250 147 k( 53) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0312500 148 k( 54) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0312500 149 k( 55) = ( 0.0000000 0.7500000 0.5000000), wk = 0.0156250 150 k( 56) = ( 0.7500000 0.5000000 0.0000000), wk = 0.0156250 151 k( 57) = ( -1.0000000 0.0000000 -0.2500000), wk = 0.0078125 152 k( 58) = ( 0.0000000 -0.2500000 -1.0000000), wk = 0.0078125 153 k( 59) = ( -1.0000000 0.0000000 -0.5000000), wk = 0.0078125 154 155 Dense grid: 6735 G-vectors FFT dimensions: ( 27, 27, 27) 156 157 Smooth grid: 1243 G-vectors FFT dimensions: ( 15, 15, 15) 158 159 Estimated max dynamical RAM per process > 5.01Mb 160 161 Estimated total allocated dynamical RAM > 20.05Mb 162 Generating pointlists ... 163 new r_m : 0.2917 (alat units) 1.9630 (a.u.) for type 1 164 165 Initial potential from superposition of free atoms 166 167 starting charge 10.99968, renormalised to 11.00000 168 169 ============================================================================== 170 atom number 1 relative position : 0.0000 0.0000 0.0000 171 charge : 9.993053 172 magnetization : 4.996526 0.000000 0.000000 173 magnetization/charge: 0.500000 0.000000 0.000000 174 polar coord.: r, theta, phi [deg] : 4.996526 90.000000 0.000000 175 176 ============================================================================== 177 Starting wfc are 12 randomized atomic wfcs + 8 random wfc 178 179 total cpu time spent up to now is 0.4 secs 180 181 per-process dynamical memory: 8.8 Mb 182 183 Self-consistent Calculation 184 185 iteration # 1 ecut= 25.00 Ry beta=0.70 186 Davidson diagonalization with overlap 187 ethr = 1.00E-02, avg # of iterations = 5.1 188 189 total cpu time spent up to now is 2.2 secs 190 191 total energy = -87.34265352 Ry 192 Harris-Foulkes estimate = -87.48162776 Ry 193 estimated scf accuracy < 0.87026599 Ry 194 195 total magnetization = 1.19 0.00 -0.00 Bohr mag/cell 196 absolute magnetization = 1.35 Bohr mag/cell 197 198 iteration # 2 ecut= 25.00 Ry beta=0.70 199 Davidson diagonalization with overlap 200 ethr = 7.91E-03, avg # of iterations = 2.2 201 202 total cpu time spent up to now is 3.0 secs 203 204 total energy = -87.71555456 Ry 205 Harris-Foulkes estimate = -87.94258358 Ry 206 estimated scf accuracy < 0.77789214 Ry 207 208 total magnetization = 0.15 -0.00 -0.00 Bohr mag/cell 209 absolute magnetization = 0.22 Bohr mag/cell 210 211 iteration # 3 ecut= 25.00 Ry beta=0.70 212 Davidson diagonalization with overlap 213 ethr = 7.07E-03, avg # of iterations = 1.1 214 215 negative rho (up, down): 0.000E+00 5.081E-05 216 217 total cpu time spent up to now is 3.6 secs 218 219 total energy = -87.82253998 Ry 220 Harris-Foulkes estimate = -87.79533254 Ry 221 estimated scf accuracy < 0.06711409 Ry 222 223 total magnetization = 0.23 -0.00 0.00 Bohr mag/cell 224 absolute magnetization = 0.31 Bohr mag/cell 225 226 iteration # 4 ecut= 25.00 Ry beta=0.70 227 Davidson diagonalization with overlap 228 ethr = 6.10E-04, avg # of iterations = 2.1 229 230 negative rho (up, down): 3.102E-06 5.081E-05 231 232 total cpu time spent up to now is 4.4 secs 233 234 total energy = -87.83596753 Ry 235 Harris-Foulkes estimate = -87.84556634 Ry 236 estimated scf accuracy < 0.01934512 Ry 237 238 total magnetization = -0.02 0.00 -0.00 Bohr mag/cell 239 absolute magnetization = 0.03 Bohr mag/cell 240 241 iteration # 5 ecut= 25.00 Ry beta=0.70 242 Davidson diagonalization with overlap 243 ethr = 1.76E-04, avg # of iterations = 1.2 244 245 total cpu time spent up to now is 5.1 secs 246 247 total energy = -87.84025606 Ry 248 Harris-Foulkes estimate = -87.84019079 Ry 249 estimated scf accuracy < 0.00016667 Ry 250 251 total magnetization = -0.03 0.00 0.00 Bohr mag/cell 252 absolute magnetization = 0.03 Bohr mag/cell 253 254 iteration # 6 ecut= 25.00 Ry beta=0.70 255 Davidson diagonalization with overlap 256 ethr = 1.52E-06, avg # of iterations = 2.4 257 258 total cpu time spent up to now is 5.8 secs 259 260 total energy = -87.84036770 Ry 261 Harris-Foulkes estimate = -87.84036125 Ry 262 estimated scf accuracy < 0.00000598 Ry 263 264 total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell 265 absolute magnetization = 0.01 Bohr mag/cell 266 267 iteration # 7 ecut= 25.00 Ry beta=0.70 268 Davidson diagonalization with overlap 269 ethr = 5.44E-08, avg # of iterations = 1.6 270 271 total cpu time spent up to now is 6.3 secs 272 273 total energy = -87.84036971 Ry 274 Harris-Foulkes estimate = -87.84036947 Ry 275 estimated scf accuracy < 0.00000146 Ry 276 277 total magnetization = 0.00 0.00 0.00 Bohr mag/cell 278 absolute magnetization = 0.00 Bohr mag/cell 279 280 iteration # 8 ecut= 25.00 Ry beta=0.70 281 Davidson diagonalization with overlap 282 ethr = 1.32E-08, avg # of iterations = 2.0 283 284 ============================================================================== 285 atom number 1 relative position : 0.0000 0.0000 0.0000 286 charge : 9.813443 287 magnetization : -0.000086 0.000000 0.000000 288 magnetization/charge: -0.000009 0.000000 0.000000 289 polar coord.: r, theta, phi [deg] : 0.000086 90.000000 180.000000 290 291 ============================================================================== 292 293 total cpu time spent up to now is 6.9 secs 294 295 End of self-consistent calculation 296 297 k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): 298 299 4.9899 4.9908 11.2081 11.2081 11.2081 11.2083 11.2083 11.2083 300 12.0975 12.0975 12.0978 12.0978 38.8591 38.8602 41.0131 41.0131 301 41.0131 41.0139 41.0139 41.0139 302 303 k =-0.1250 0.1250-0.1250 ( 165 PWs) bands (ev): 304 305 5.5706 5.5715 11.0933 11.0936 11.3099 11.3099 11.3101 11.3101 306 12.0671 12.0671 12.0673 12.0673 34.2717 34.2725 39.2713 39.2723 307 39.7087 39.7087 39.7095 39.7095 308 309 k =-0.2500 0.2500-0.2500 ( 156 PWs) bands (ev): 310 311 7.1553 7.1562 10.9587 10.9591 11.3782 11.3782 11.3784 11.3784 312 12.1897 12.1897 12.1899 12.1899 27.5288 27.5295 38.3740 38.3740 313 38.3747 38.3747 38.4651 38.4662 314 315 k =-0.3750 0.3750-0.3750 ( 159 PWs) bands (ev): 316 317 8.7607 8.7613 11.2484 11.2484 11.2486 11.2486 11.7745 11.7752 318 12.5382 12.5382 12.5384 12.5384 21.8061 21.8068 37.4526 37.4537 319 37.7373 37.7373 37.7381 37.7381 320 321 k = 0.5000-0.5000 0.5000 ( 156 PWs) bands (ev): 322 323 9.1169 9.1174 11.1736 11.1736 11.1738 11.1738 12.7130 12.7130 324 12.7132 12.7132 13.4636 13.4646 18.6449 18.6454 37.0200 37.0211 325 37.6114 37.6114 37.6121 37.6121 326 327 k = 0.0000 0.2500 0.0000 ( 165 PWs) bands (ev): 328 329 5.7617 5.7626 10.9793 10.9795 11.4013 11.4013 11.4016 11.4016 330 11.8967 11.8969 12.1834 12.1836 36.7460 36.7460 36.7468 36.7468 331 36.7671 36.7681 38.6737 38.6746 332 333 k =-0.1250 0.3750-0.1250 ( 160 PWs) bands (ev): 334 335 7.0141 7.0150 10.7557 10.7560 11.4385 11.4388 11.5595 11.5597 336 11.9802 11.9804 12.3155 12.3157 30.0788 30.0797 34.8361 34.8369 337 36.4457 36.4467 38.9416 38.9425 338 339 k =-0.2500 0.5000-0.2500 ( 158 PWs) bands (ev): 340 341 8.7302 8.7310 10.8328 10.8332 11.1875 11.1878 11.4959 11.4961 342 12.6009 12.6011 12.8121 12.8124 23.9441 23.9449 34.0865 34.0873 343 34.9380 34.9389 36.6375 36.6383 344 345 k = 0.6250-0.3750 0.6250 ( 163 PWs) bands (ev): 346 347 9.3877 9.3882 10.9698 10.9701 11.3768 11.3770 11.6253 11.6257 348 12.7251 12.7253 14.6418 14.6424 19.3237 19.3243 32.8140 32.8148 349 34.6294 34.6302 36.4060 36.4069 350 351 k = 0.5000-0.2500 0.5000 ( 161 PWs) bands (ev): 352 353 9.3156 9.3162 11.0432 11.0435 11.3760 11.3762 11.4871 11.4876 354 12.4919 12.4921 14.0580 14.0585 20.5855 20.5862 31.5893 31.5902 355 36.5321 36.5329 37.3108 37.3117 356 357 k = 0.3750-0.1250 0.3750 ( 159 PWs) bands (ev): 358 359 8.2140 8.2149 10.8131 10.8135 11.2625 11.2628 11.5141 11.5144 360 12.0385 12.0388 12.8292 12.8294 25.8876 25.8883 31.4954 31.4962 361 39.3192 39.3202 39.7092 39.7100 362 363 k = 0.2500 0.0000 0.2500 ( 160 PWs) bands (ev): 364 365 6.4952 6.4961 10.9049 10.9052 11.3985 11.3987 11.4805 11.4808 366 11.8766 11.8769 12.2859 12.2862 32.0419 32.0427 32.7827 32.7835 367 41.5260 41.5270 42.4821 43.1464 368 369 k = 0.0000 0.5000 0.0000 ( 165 PWs) bands (ev): 370 371 7.7945 7.7953 10.4412 10.4415 11.6388 11.6392 11.9265 11.9265 372 11.9267 11.9267 12.3925 12.3928 32.3399 32.3399 32.3407 32.3407 373 33.7602 33.7611 34.5451 34.5460 374 375 k =-0.1250 0.6250-0.1250 ( 162 PWs) bands (ev): 376 377 9.0246 9.0253 10.2404 10.2407 11.4562 11.4565 12.0264 12.0267 378 12.6294 12.6296 12.9910 12.9914 26.9789 26.9797 30.3540 30.3548 379 31.0985 31.0994 35.0375 35.0383 380 381 k = 0.7500-0.2500 0.7500 ( 158 PWs) bands (ev): 382 383 9.7715 9.7719 10.3342 10.3346 11.2705 11.2708 11.9016 11.9019 384 12.7568 12.7570 15.5326 15.5332 21.6018 21.6025 27.6755 27.6763 385 31.3020 31.3028 35.1333 35.1342 386 387 k = 0.6250-0.1250 0.6250 ( 162 PWs) bands (ev): 388 389 10.0234 10.0238 10.5317 10.5321 11.0743 11.0746 11.7968 11.7971 390 12.5140 12.5141 16.7765 16.7771 20.0944 20.0951 26.0428 26.0436 391 32.9717 32.9725 35.8421 35.8430 392 393 k = 0.5000 0.0000 0.5000 ( 164 PWs) bands (ev): 394 395 9.6289 9.6296 10.6834 10.6838 10.9007 10.9011 11.7497 11.7500 396 12.0994 12.0996 14.2092 14.2096 24.5975 24.5983 26.0257 26.0265 397 35.8993 35.9000 37.3877 37.3887 398 399 k = 0.0000 0.7500 0.0000 ( 162 PWs) bands (ev): 400 401 9.2094 9.2100 9.9227 9.9230 12.5609 12.5609 12.5611 12.5611 402 12.6047 12.6049 13.2885 13.2892 26.4715 26.4722 29.2998 29.2998 403 29.3006 29.3006 33.3080 33.3089 404 405 k = 0.8750-0.1250 0.8750 ( 164 PWs) bands (ev): 406 407 9.4548 9.4552 9.8772 9.8776 12.2084 12.2087 12.4772 12.4774 408 12.8021 12.8022 15.9143 15.9151 23.7232 23.7239 25.2525 25.2533 409 29.0131 29.0139 34.1892 34.1900 410 411 k = 0.7500 0.0000 0.7500 ( 168 PWs) bands (ev): 412 413 9.8660 9.8664 10.1145 10.1149 11.5137 11.5140 12.2449 12.2452 414 12.6565 12.6567 19.0070 19.0078 20.5156 20.5164 22.9144 22.9151 415 30.3245 30.3254 34.7836 34.7844 416 417 k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (ev): 418 419 9.2632 9.2637 9.7137 9.7141 12.6933 12.6936 12.8678 12.8678 420 12.8680 12.8680 16.0641 16.0651 22.1104 22.1111 28.1796 28.1796 421 28.1805 28.1805 32.9236 32.9244 422 423 k =-0.2500 0.5000 0.0000 ( 156 PWs) bands (ev): 424 425 8.3843 8.3852 10.5309 10.5312 11.2089 11.2092 11.9357 11.9359 426 11.9886 11.9889 12.8669 12.8672 28.3793 28.3801 29.1678 29.1686 427 34.7029 34.7038 39.7248 39.7257 428 429 k = 0.6250-0.3750 0.8750 ( 161 PWs) bands (ev): 430 431 9.6554 9.6560 10.6105 10.6109 10.9315 10.9318 11.8061 11.8064 432 12.4662 12.4664 14.3827 14.3832 22.9165 22.9172 28.5920 28.5928 433 31.6511 31.6519 39.6658 39.6666 434 435 k = 0.5000-0.2500 0.7500 ( 164 PWs) bands (ev): 436 437 9.8947 9.8951 10.5934 10.5938 11.1653 11.1656 11.6939 11.6942 438 12.6543 12.6545 16.6920 16.6927 19.1440 19.1446 29.3151 29.3160 439 29.7916 29.7923 39.3668 39.3677 440 441 k = 0.7500-0.2500 1.0000 ( 166 PWs) bands (ev): 442 443 9.6181 9.6186 10.1207 10.1210 11.4222 11.4226 12.3992 12.3994 444 12.5571 12.5573 14.7920 14.7926 25.8712 25.8720 26.6512 26.6520 445 27.2669 27.2677 37.8993 37.9002 446 447 k = 0.6250-0.1250 0.8750 ( 161 PWs) bands (ev): 448 449 9.9980 9.9984 10.2707 10.2710 11.1300 11.1304 12.1310 12.1312 450 12.7402 12.7404 18.0187 18.0194 21.2264 21.2272 24.7949 24.7956 451 27.1024 27.1032 39.0188 39.0197 452 453 k = 0.5000 0.0000 0.7500 ( 158 PWs) bands (ev): 454 455 10.2771 10.2776 10.4615 10.4619 10.7071 10.7075 12.0098 12.0100 456 12.5612 12.5614 17.1277 17.1283 21.9660 21.9668 24.2078 24.2085 457 28.8749 28.8757 40.2130 40.2139 458 459 k =-0.2500-1.0000 0.0000 ( 164 PWs) bands (ev): 460 461 9.5981 9.5985 9.9509 9.9512 11.8903 11.8906 12.4296 12.4299 462 12.8681 12.8682 17.7240 17.7248 22.3924 22.3931 24.9300 24.9308 463 26.0244 26.0252 37.2955 37.2964 464 465 k =-0.5000-1.0000 0.0000 ( 156 PWs) bands (ev): 466 467 10.0338 10.0342 10.6837 10.6837 10.6841 10.6841 12.0642 12.0645 468 12.8685 12.8687 20.9523 20.9523 20.9531 20.9531 23.1341 23.1349 469 24.0551 24.0558 44.6544 44.6546 470 471 k = 0.2500 0.0000 0.0000 ( 165 PWs) bands (ev): 472 473 5.7617 5.7626 10.9793 10.9795 11.4013 11.4013 11.4016 11.4016 474 11.8967 11.8969 12.1834 12.1836 36.7460 36.7460 36.7468 36.7468 475 36.7671 36.7681 38.6737 38.6746 476 477 k = 0.3750-0.1250-0.1250 ( 160 PWs) bands (ev): 478 479 7.0141 7.0150 10.7557 10.7560 11.4385 11.4388 11.5595 11.5597 480 11.9802 11.9804 12.3155 12.3157 30.0788 30.0797 34.8361 34.8369 481 36.4457 36.4467 38.9416 38.9425 482 483 k = 0.5000-0.2500-0.2500 ( 158 PWs) bands (ev): 484 485 8.7302 8.7310 10.8328 10.8332 11.1875 11.1878 11.4959 11.4961 486 12.6009 12.6011 12.8121 12.8124 23.9441 23.9449 34.0865 34.0873 487 34.9380 34.9389 36.6375 36.6383 488 489 k =-0.3750 0.6250 0.6250 ( 163 PWs) bands (ev): 490 491 9.3877 9.3882 10.9698 10.9701 11.3768 11.3770 11.6253 11.6257 492 12.7251 12.7253 14.6418 14.6424 19.3237 19.3243 32.8140 32.8148 493 34.6294 34.6302 36.4060 36.4069 494 495 k =-0.2500 0.5000 0.5000 ( 161 PWs) bands (ev): 496 497 9.3156 9.3162 11.0432 11.0435 11.3760 11.3762 11.4871 11.4876 498 12.4919 12.4921 14.0580 14.0585 20.5855 20.5862 31.5893 31.5902 499 36.5321 36.5329 37.3108 37.3117 500 501 k =-0.1250 0.3750 0.3750 ( 159 PWs) bands (ev): 502 503 8.2140 8.2149 10.8131 10.8135 11.2625 11.2628 11.5141 11.5144 504 12.0385 12.0388 12.8292 12.8294 25.8876 25.8883 31.4954 31.4962 505 39.3192 39.3202 39.7092 39.7100 506 507 k = 0.0000 0.2500 0.2500 ( 160 PWs) bands (ev): 508 509 6.4952 6.4961 10.9049 10.9052 11.3985 11.3987 11.4805 11.4808 510 11.8766 11.8769 12.2859 12.2862 32.0419 32.0427 32.7827 32.7835 511 41.5260 41.5270 42.4821 43.1465 512 513 k = 0.5000 0.0000 0.0000 ( 165 PWs) bands (ev): 514 515 7.7945 7.7953 10.4412 10.4415 11.6388 11.6392 11.9265 11.9265 516 11.9267 11.9267 12.3925 12.3928 32.3399 32.3399 32.3407 32.3407 517 33.7602 33.7611 34.5451 34.5460 518 519 k = 0.6250-0.1250-0.1250 ( 162 PWs) bands (ev): 520 521 9.0246 9.0253 10.2404 10.2407 11.4562 11.4565 12.0264 12.0267 522 12.6294 12.6296 12.9910 12.9914 26.9789 26.9797 30.3540 30.3548 523 31.0985 31.0994 35.0375 35.0383 524 525 k =-0.2500 0.7500 0.7500 ( 158 PWs) bands (ev): 526 527 9.7715 9.7719 10.3342 10.3346 11.2705 11.2708 11.9016 11.9019 528 12.7568 12.7570 15.5326 15.5332 21.6018 21.6025 27.6755 27.6763 529 31.3020 31.3028 35.1333 35.1342 530 531 k =-0.1250 0.6250 0.6250 ( 162 PWs) bands (ev): 532 533 10.0234 10.0238 10.5317 10.5321 11.0743 11.0746 11.7968 11.7971 534 12.5140 12.5141 16.7765 16.7771 20.0944 20.0951 26.0428 26.0436 535 32.9717 32.9725 35.8421 35.8430 536 537 k = 0.0000 0.5000 0.5000 ( 164 PWs) bands (ev): 538 539 9.6289 9.6296 10.6834 10.6838 10.9007 10.9011 11.7497 11.7500 540 12.0994 12.0996 14.2092 14.2096 24.5975 24.5983 26.0257 26.0265 541 35.8993 35.9000 37.3877 37.3887 542 543 k = 0.7500 0.0000 0.0000 ( 162 PWs) bands (ev): 544 545 9.2094 9.2100 9.9227 9.9230 12.5609 12.5609 12.5611 12.5611 546 12.6047 12.6049 13.2885 13.2892 26.4715 26.4722 29.2998 29.2998 547 29.3006 29.3006 33.3080 33.3089 548 549 k =-0.1250 0.8750 0.8750 ( 164 PWs) bands (ev): 550 551 9.4548 9.4552 9.8772 9.8776 12.2084 12.2087 12.4772 12.4774 552 12.8021 12.8022 15.9143 15.9151 23.7232 23.7239 25.2525 25.2533 553 29.0131 29.0139 34.1892 34.1900 554 555 k = 0.0000 0.7500 0.7500 ( 168 PWs) bands (ev): 556 557 9.8660 9.8664 10.1145 10.1149 11.5137 11.5140 12.2449 12.2452 558 12.6565 12.6567 19.0070 19.0078 20.5156 20.5164 22.9144 22.9151 559 30.3245 30.3254 34.7836 34.7844 560 561 k =-1.0000 0.0000 0.0000 ( 150 PWs) bands (ev): 562 563 9.2632 9.2637 9.7137 9.7141 12.6933 12.6936 12.8678 12.8678 564 12.8680 12.8680 16.0641 16.0651 22.1104 22.1111 28.1796 28.1796 565 28.1805 28.1805 32.9236 32.9244 566 567 k = 0.5000 0.0000-0.2500 ( 156 PWs) bands (ev): 568 569 8.3843 8.3852 10.5309 10.5312 11.2089 11.2092 11.9357 11.9359 570 11.9886 11.9889 12.8669 12.8672 28.3793 28.3801 29.1678 29.1686 571 34.7029 34.7038 39.7248 39.7257 572 573 k = 0.0000-0.2500 0.5000 ( 156 PWs) bands (ev): 574 575 8.3843 8.3852 10.5309 10.5312 11.2089 11.2092 11.9357 11.9359 576 11.9886 11.9889 12.8669 12.8672 28.3793 28.3801 29.1678 29.1686 577 34.7029 34.7038 39.7248 39.7257 578 579 k =-0.3750 0.8750 0.6250 ( 161 PWs) bands (ev): 580 581 9.6554 9.6560 10.6105 10.6109 10.9315 10.9318 11.8061 11.8064 582 12.4662 12.4664 14.3827 14.3832 22.9165 22.9172 28.5920 28.5928 583 31.6511 31.6519 39.6658 39.6666 584 585 k = 0.8750 0.6250-0.3750 ( 161 PWs) bands (ev): 586 587 9.6554 9.6560 10.6105 10.6109 10.9315 10.9318 11.8061 11.8064 588 12.4662 12.4664 14.3827 14.3832 22.9165 22.9172 28.5920 28.5928 589 31.6511 31.6519 39.6658 39.6666 590 591 k =-0.2500 0.7500 0.5000 ( 164 PWs) bands (ev): 592 593 9.8947 9.8951 10.5934 10.5938 11.1653 11.1656 11.6939 11.6942 594 12.6543 12.6545 16.6920 16.6927 19.1440 19.1446 29.3151 29.3160 595 29.7916 29.7923 39.3668 39.3677 596 597 k =-0.2500 1.0000 0.7500 ( 166 PWs) bands (ev): 598 599 9.6181 9.6186 10.1207 10.1210 11.4222 11.4226 12.3992 12.3994 600 12.5571 12.5573 14.7920 14.7926 25.8712 25.8720 26.6512 26.6520 601 27.2669 27.2677 37.8993 37.9002 602 603 k = 1.0000 0.7500-0.2500 ( 166 PWs) bands (ev): 604 605 9.6181 9.6186 10.1207 10.1210 11.4222 11.4226 12.3992 12.3994 606 12.5571 12.5573 14.7920 14.7926 25.8712 25.8720 26.6512 26.6520 607 27.2669 27.2677 37.8993 37.9002 608 609 k =-0.1250 0.8750 0.6250 ( 161 PWs) bands (ev): 610 611 9.9980 9.9984 10.2707 10.2710 11.1300 11.1304 12.1310 12.1312 612 12.7402 12.7404 18.0187 18.0194 21.2264 21.2272 24.7949 24.7956 613 27.1024 27.1032 39.0188 39.0197 614 615 k = 0.8750 0.6250-0.1250 ( 161 PWs) bands (ev): 616 617 9.9980 9.9984 10.2707 10.2710 11.1300 11.1304 12.1310 12.1312 618 12.7402 12.7404 18.0187 18.0194 21.2264 21.2272 24.7949 24.7956 619 27.1024 27.1032 39.0188 39.0197 620 621 k = 0.0000 0.7500 0.5000 ( 158 PWs) bands (ev): 622 623 10.2771 10.2776 10.4615 10.4619 10.7071 10.7075 12.0098 12.0100 624 12.5612 12.5614 17.1277 17.1283 21.9660 21.9668 24.2078 24.2085 625 28.8749 28.8757 40.2130 40.2139 626 627 k = 0.7500 0.5000 0.0000 ( 158 PWs) bands (ev): 628 629 10.2771 10.2776 10.4615 10.4619 10.7071 10.7075 12.0098 12.0100 630 12.5612 12.5614 17.1277 17.1283 21.9660 21.9668 24.2078 24.2085 631 28.8749 28.8757 40.2130 40.2139 632 633 k =-1.0000 0.0000-0.2500 ( 164 PWs) bands (ev): 634 635 9.5981 9.5985 9.9509 9.9512 11.8903 11.8906 12.4296 12.4299 636 12.8681 12.8682 17.7240 17.7248 22.3924 22.3931 24.9300 24.9308 637 26.0244 26.0252 37.2955 37.2964 638 639 k = 0.0000-0.2500-1.0000 ( 164 PWs) bands (ev): 640 641 9.5981 9.5985 9.9509 9.9512 11.8903 11.8906 12.4296 12.4299 642 12.8681 12.8682 17.7240 17.7248 22.3924 22.3931 24.9300 24.9308 643 26.0244 26.0252 37.2955 37.2964 644 645 k =-1.0000 0.0000-0.5000 ( 156 PWs) bands (ev): 646 647 10.0338 10.0342 10.6837 10.6837 10.6841 10.6841 12.0642 12.0645 648 12.8685 12.8687 20.9523 20.9523 20.9531 20.9531 23.1341 23.1349 649 24.0551 24.0558 44.6544 44.6546 650 651 the Fermi energy is 14.5035 ev 652 653! total energy = -87.84037037 Ry 654 Harris-Foulkes estimate = -87.84037036 Ry 655 estimated scf accuracy < 6.7E-09 Ry 656 657 The total energy is the sum of the following terms: 658 659 one-electron contribution = -10.24649324 Ry 660 hartree contribution = 18.89565585 Ry 661 xc contribution = -14.05717285 Ry 662 ewald contribution = -82.43214130 Ry 663 smearing contrib. (-TS) = -0.00021883 Ry 664 665 total magnetization = -0.00 0.00 0.00 Bohr mag/cell 666 absolute magnetization = 0.00 Bohr mag/cell 667 668 convergence has been achieved in 8 iterations 669 670 Writing output data file cu.save 671 672 init_run : 0.28s CPU 0.38s WALL ( 1 calls) 673 electrons : 5.49s CPU 6.53s WALL ( 1 calls) 674 675 Called by init_run: 676 wfcinit : 0.14s CPU 0.19s WALL ( 1 calls) 677 potinit : 0.01s CPU 0.01s WALL ( 1 calls) 678 679 Called by electrons: 680 c_bands : 4.70s CPU 5.50s WALL ( 8 calls) 681 sum_band : 0.65s CPU 0.85s WALL ( 8 calls) 682 v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) 683 newd : 0.07s CPU 0.09s WALL ( 9 calls) 684 mix_rho : 0.01s CPU 0.03s WALL ( 8 calls) 685 686 Called by c_bands: 687 init_us_2 : 0.01s CPU 0.03s WALL ( 1003 calls) 688 cegterg : 4.64s CPU 5.43s WALL ( 472 calls) 689 690 Called by sum_band: 691 sum_band:bec : 0.05s CPU 0.03s WALL ( 472 calls) 692 addusdens : 0.14s CPU 0.20s WALL ( 8 calls) 693 694 Called by *egterg: 695 h_psi : 1.98s CPU 2.29s WALL ( 1566 calls) 696 s_psi : 0.11s CPU 0.11s WALL ( 1566 calls) 697 g_psi : 0.00s CPU 0.01s WALL ( 1035 calls) 698 cdiaghg : 1.70s CPU 1.97s WALL ( 1507 calls) 699 700 Called by h_psi: 701 h_psi:pot : 1.96s CPU 2.27s WALL ( 1566 calls) 702 h_psi:calbec : 0.11s CPU 0.14s WALL ( 1566 calls) 703 vloc_psi : 1.74s CPU 2.01s WALL ( 1566 calls) 704 add_vuspsi : 0.11s CPU 0.13s WALL ( 1566 calls) 705 706 General routines 707 calbec : 0.18s CPU 0.19s WALL ( 2038 calls) 708 fft : 0.08s CPU 0.17s WALL ( 274 calls) 709 ffts : 0.01s CPU 0.00s WALL ( 68 calls) 710 fftw : 1.41s CPU 1.75s WALL ( 111284 calls) 711 interpolate : 0.02s CPU 0.03s WALL ( 68 calls) 712 davcio : 0.00s CPU 0.00s WALL ( 59 calls) 713 714 Parallel routines 715 fft_scatter : 0.72s CPU 1.03s WALL ( 111626 calls) 716 717 PWSCF : 5.93s CPU 7.09s WALL 718 719 720 This run was terminated on: 15: 9:14 6Dec2016 721 722=------------------------------------------------------------------------------= 723 JOB DONE. 724=------------------------------------------------------------------------------= 725