1 2 Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10: 4:32 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 10 11 Serial version 12 Reading input from electric0.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 Found symmetry operation: I + ( -0.5000 -0.5000 0.0000) 19 This is a supercell, fractional translations are disabled 20 21 G-vector sticks info 22 -------------------- 23 sticks: dense smooth PW G-vecs: dense smooth PW 24 Sum 665 665 225 12893 12893 2553 25 26 27 28 bravais-lattice index = 1 29 lattice parameter (alat) = 10.1800 a.u. 30 unit-cell volume = 1054.9778 (a.u.)^3 31 number of atoms/cell = 8 32 number of atomic types = 1 33 number of electrons = 32.00 34 number of Kohn-Sham states= 16 35 kinetic-energy cutoff = 20.0000 Ry 36 charge density cutoff = 80.0000 Ry 37 convergence threshold = 1.0E-08 38 mixing beta = 0.5000 39 number of iterations used = 8 plain mixing 40 Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) 41 42 celldm(1)= 10.180000 celldm(2)= 0.000000 celldm(3)= 0.000000 43 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 44 45 crystal axes: (cart. coord. in units of alat) 46 a(1) = ( 1.000000 0.000000 0.000000 ) 47 a(2) = ( 0.000000 1.000000 0.000000 ) 48 a(3) = ( 0.000000 0.000000 1.000000 ) 49 50 reciprocal axes: (cart. coord. in units 2 pi/alat) 51 b(1) = ( 1.000000 0.000000 0.000000 ) 52 b(2) = ( 0.000000 1.000000 0.000000 ) 53 b(3) = ( 0.000000 0.000000 1.000000 ) 54 55 56 PseudoPot. # 1 for Si read from file: 57 /home/giannozz/trunk/espresso/test-suite/..//pseudo/Si.pbe-rrkj.UPF 58 MD5 check sum: cf7ab5690cd9a85b22c4813f7e365554 59 Pseudo is Norm-conserving, Zval = 4.0 60 Generated by new atomic code, or converted to UPF format 61 Using radial grid of 883 points, 3 beta functions with: 62 l(1) = 0 63 l(2) = 0 64 l(3) = 1 65 66 atomic species valence mass pseudopotential 67 Si 4.00 28.08600 Si( 1.00) 68 69 No symmetry found 70 71 72 73 Cartesian axes 74 75 site n. atom positions (alat units) 76 1 Si tau( 1) = ( -0.1230000 -0.1230000 -0.1230000 ) 77 2 Si tau( 2) = ( 0.3770000 0.3770000 -0.1230000 ) 78 3 Si tau( 3) = ( 0.3770000 -0.1230000 0.3770000 ) 79 4 Si tau( 4) = ( -0.1230000 0.3770000 0.3770000 ) 80 5 Si tau( 5) = ( 0.1230000 0.1230000 0.1230000 ) 81 6 Si tau( 6) = ( 0.6230000 0.6230000 0.1230000 ) 82 7 Si tau( 7) = ( 0.6230000 0.1230000 0.6230000 ) 83 8 Si tau( 8) = ( 0.1230000 0.6230000 0.6230000 ) 84 85 number of k points= 63 86 cart. coord. in units 2pi/alat 87 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0317460 88 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0317460 89 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0317460 90 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0317460 91 k( 5) = ( 0.0000000 0.0000000 0.5714286), wk = 0.0317460 92 k( 6) = ( 0.0000000 0.0000000 0.7142857), wk = 0.0317460 93 k( 7) = ( 0.0000000 0.0000000 0.8571429), wk = 0.0317460 94 k( 8) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0317460 95 k( 9) = ( 0.0000000 0.3333333 0.1428571), wk = 0.0317460 96 k( 10) = ( 0.0000000 0.3333333 0.2857143), wk = 0.0317460 97 k( 11) = ( 0.0000000 0.3333333 0.4285714), wk = 0.0317460 98 k( 12) = ( 0.0000000 0.3333333 0.5714286), wk = 0.0317460 99 k( 13) = ( 0.0000000 0.3333333 0.7142857), wk = 0.0317460 100 k( 14) = ( 0.0000000 0.3333333 0.8571429), wk = 0.0317460 101 k( 15) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0317460 102 k( 16) = ( 0.0000000 0.6666667 0.1428571), wk = 0.0317460 103 k( 17) = ( 0.0000000 0.6666667 0.2857143), wk = 0.0317460 104 k( 18) = ( 0.0000000 0.6666667 0.4285714), wk = 0.0317460 105 k( 19) = ( 0.0000000 0.6666667 0.5714286), wk = 0.0317460 106 k( 20) = ( 0.0000000 0.6666667 0.7142857), wk = 0.0317460 107 k( 21) = ( 0.0000000 0.6666667 0.8571429), wk = 0.0317460 108 k( 22) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0317460 109 k( 23) = ( 0.3333333 0.0000000 0.1428571), wk = 0.0317460 110 k( 24) = ( 0.3333333 0.0000000 0.2857143), wk = 0.0317460 111 k( 25) = ( 0.3333333 0.0000000 0.4285714), wk = 0.0317460 112 k( 26) = ( 0.3333333 0.0000000 0.5714286), wk = 0.0317460 113 k( 27) = ( 0.3333333 0.0000000 0.7142857), wk = 0.0317460 114 k( 28) = ( 0.3333333 0.0000000 0.8571429), wk = 0.0317460 115 k( 29) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0317460 116 k( 30) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0317460 117 k( 31) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0317460 118 k( 32) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0317460 119 k( 33) = ( 0.3333333 0.3333333 0.5714286), wk = 0.0317460 120 k( 34) = ( 0.3333333 0.3333333 0.7142857), wk = 0.0317460 121 k( 35) = ( 0.3333333 0.3333333 0.8571429), wk = 0.0317460 122 k( 36) = ( 0.3333333 0.6666667 0.0000000), wk = 0.0317460 123 k( 37) = ( 0.3333333 0.6666667 0.1428571), wk = 0.0317460 124 k( 38) = ( 0.3333333 0.6666667 0.2857143), wk = 0.0317460 125 k( 39) = ( 0.3333333 0.6666667 0.4285714), wk = 0.0317460 126 k( 40) = ( 0.3333333 0.6666667 0.5714286), wk = 0.0317460 127 k( 41) = ( 0.3333333 0.6666667 0.7142857), wk = 0.0317460 128 k( 42) = ( 0.3333333 0.6666667 0.8571429), wk = 0.0317460 129 k( 43) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0317460 130 k( 44) = ( 0.6666667 0.0000000 0.1428571), wk = 0.0317460 131 k( 45) = ( 0.6666667 0.0000000 0.2857143), wk = 0.0317460 132 k( 46) = ( 0.6666667 0.0000000 0.4285714), wk = 0.0317460 133 k( 47) = ( 0.6666667 0.0000000 0.5714286), wk = 0.0317460 134 k( 48) = ( 0.6666667 0.0000000 0.7142857), wk = 0.0317460 135 k( 49) = ( 0.6666667 0.0000000 0.8571429), wk = 0.0317460 136 k( 50) = ( 0.6666667 0.3333333 0.0000000), wk = 0.0317460 137 k( 51) = ( 0.6666667 0.3333333 0.1428571), wk = 0.0317460 138 k( 52) = ( 0.6666667 0.3333333 0.2857143), wk = 0.0317460 139 k( 53) = ( 0.6666667 0.3333333 0.4285714), wk = 0.0317460 140 k( 54) = ( 0.6666667 0.3333333 0.5714286), wk = 0.0317460 141 k( 55) = ( 0.6666667 0.3333333 0.7142857), wk = 0.0317460 142 k( 56) = ( 0.6666667 0.3333333 0.8571429), wk = 0.0317460 143 k( 57) = ( 0.6666667 0.6666667 0.0000000), wk = 0.0317460 144 k( 58) = ( 0.6666667 0.6666667 0.1428571), wk = 0.0317460 145 k( 59) = ( 0.6666667 0.6666667 0.2857143), wk = 0.0317460 146 k( 60) = ( 0.6666667 0.6666667 0.4285714), wk = 0.0317460 147 k( 61) = ( 0.6666667 0.6666667 0.5714286), wk = 0.0317460 148 k( 62) = ( 0.6666667 0.6666667 0.7142857), wk = 0.0317460 149 k( 63) = ( 0.6666667 0.6666667 0.8571429), wk = 0.0317460 150 151 Dense grid: 12893 G-vectors FFT dimensions: ( 30, 30, 30) 152 153 Estimated max dynamical RAM per process > 36.59 MB 154 155 Initial potential from superposition of free atoms 156 157 starting charge 31.99557, renormalised to 32.00000 158 Starting wfc are random 159 160 total cpu time spent up to now is 1.8 secs 161 162 per-process dynamical memory: 31.8 Mb 163 164 Self-consistent Calculation 165 166 iteration # 1 ecut= 20.00 Ry beta= 0.50 167 Davidson diagonalization with overlap 168 ethr = 1.00E-02, avg # of iterations = 7.6 169 170 Threshold (ethr) on eigenvalues was too large: 171 Diagonalizing with lowered threshold 172 173 Davidson diagonalization with overlap 174 ethr = 7.64E-04, avg # of iterations = 1.6 175 176 total cpu time spent up to now is 19.6 secs 177 178 total energy = -62.94683087 Ry 179 Harris-Foulkes estimate = -62.99690407 Ry 180 estimated scf accuracy < 0.24612214 Ry 181 182 iteration # 2 ecut= 20.00 Ry beta= 0.50 183 Davidson diagonalization with overlap 184 ethr = 7.69E-04, avg # of iterations = 1.0 185 186 total cpu time spent up to now is 23.5 secs 187 188 total energy = -62.94553098 Ry 189 Harris-Foulkes estimate = -62.95298979 Ry 190 estimated scf accuracy < 0.04560198 Ry 191 192 iteration # 3 ecut= 20.00 Ry beta= 0.50 193 Davidson diagonalization with overlap 194 ethr = 1.43E-04, avg # of iterations = 2.0 195 196 total cpu time spent up to now is 27.9 secs 197 198 total energy = -62.94965114 Ry 199 Harris-Foulkes estimate = -62.94984420 Ry 200 estimated scf accuracy < 0.00085262 Ry 201 202 iteration # 4 ecut= 20.00 Ry beta= 0.50 203 Davidson diagonalization with overlap 204 ethr = 2.66E-06, avg # of iterations = 4.0 205 206 total cpu time spent up to now is 35.7 secs 207 208 total energy = -62.95044897 Ry 209 Harris-Foulkes estimate = -62.95049133 Ry 210 estimated scf accuracy < 0.00010665 Ry 211 212 iteration # 5 ecut= 20.00 Ry beta= 0.50 213 Davidson diagonalization with overlap 214 ethr = 3.33E-07, avg # of iterations = 2.1 215 216 total cpu time spent up to now is 40.7 secs 217 218 total energy = -62.95046396 Ry 219 Harris-Foulkes estimate = -62.95046381 Ry 220 estimated scf accuracy < 0.00000158 Ry 221 222 iteration # 6 ecut= 20.00 Ry beta= 0.50 223 Davidson diagonalization with overlap 224 ethr = 4.94E-09, avg # of iterations = 3.6 225 226 total cpu time spent up to now is 47.9 secs 227 228 total energy = -62.95046511 Ry 229 Harris-Foulkes estimate = -62.95046504 Ry 230 estimated scf accuracy < 0.00000012 Ry 231 232 iteration # 7 ecut= 20.00 Ry beta= 0.50 233 Davidson diagonalization with overlap 234 ethr = 3.82E-10, avg # of iterations = 2.2 235 236 total cpu time spent up to now is 52.6 secs 237 238 total energy = -62.95046513 Ry 239 Harris-Foulkes estimate = -62.95046513 Ry 240 estimated scf accuracy < 0.00000003 Ry 241 242 iteration # 8 ecut= 20.00 Ry beta= 0.50 243 Davidson diagonalization with overlap 244 ethr = 8.48E-11, avg # of iterations = 1.8 245 246 total cpu time spent up to now is 56.7 secs 247 248 End of self-consistent calculation 249 250 k = 0.0000 0.0000 0.0000 ( 1575 PWs) bands (ev): 251 252 -5.5829 -1.4242 -1.4242 -1.4240 -1.2842 -1.2840 -1.2840 3.5438 253 3.5438 3.5440 3.6152 3.6152 3.6152 6.2762 6.5936 6.5936 254 255 k = 0.0000 0.0000 0.1429 ( 1599 PWs) bands (ev): 256 257 -5.4919 -2.4255 -1.3944 -1.3944 -1.2523 -1.2523 -0.1755 3.2964 258 3.2964 3.3715 3.3715 3.6255 3.6978 5.8817 6.1639 6.2319 259 260 k = 0.0000 0.0000 0.2857 ( 1582 PWs) bands (ev): 261 262 -5.2196 -3.3613 -1.3236 -1.3235 -1.1762 -1.1762 1.0751 2.8449 263 2.8449 2.9265 2.9265 3.8682 3.9438 4.8826 5.4539 5.5537 264 265 k = 0.0000 0.0000 0.4286 ( 1602 PWs) bands (ev): 266 267 -4.7695 -4.1472 -1.2621 -1.2621 -1.1097 -1.1097 2.3645 2.5395 268 2.5395 2.6261 2.6261 3.6528 4.2649 4.3465 4.8033 4.8939 269 270 k = 0.0000 0.0000 0.5714 ( 1602 PWs) bands (ev): 271 272 -4.7695 -4.1472 -1.2621 -1.2621 -1.1097 -1.1097 2.3645 2.5395 273 2.5395 2.6261 2.6261 3.6528 4.2649 4.3465 4.8033 4.8939 274 275 k = 0.0000 0.0000 0.7143 ( 1582 PWs) bands (ev): 276 277 -5.2196 -3.3613 -1.3236 -1.3235 -1.1762 -1.1762 1.0751 2.8449 278 2.8449 2.9265 2.9265 3.8682 3.9438 4.8826 5.4539 5.5537 279 280 k = 0.0000 0.0000 0.8571 ( 1599 PWs) bands (ev): 281 282 -5.4919 -2.4255 -1.3944 -1.3944 -1.2523 -1.2523 -0.1755 3.2964 283 3.2964 3.3715 3.3715 3.6255 3.6978 5.8817 6.1639 6.2319 284 285 k = 0.0000 0.3333 0.0000 ( 1594 PWs) bands (ev): 286 287 -5.0892 -3.6407 -1.2989 -1.2989 -1.1498 -1.1497 1.5025 2.7156 288 2.7157 2.7992 2.7992 3.9835 4.0609 4.4852 5.2270 5.3248 289 290 k = 0.0000 0.3333 0.1429 ( 1586 PWs) bands (ev): 291 292 -4.9991 -3.5716 -2.1650 -1.5712 -0.9130 -0.2526 1.4075 2.1671 293 2.6307 3.1384 3.5665 3.6688 3.8456 3.9986 4.9369 5.7805 294 295 k = 0.0000 0.3333 0.2857 ( 1602 PWs) bands (ev): 296 297 -4.7345 -3.3588 -3.0022 -2.0371 -0.5111 0.6343 1.0676 1.9513 298 2.7442 2.9928 3.0388 3.8155 4.0450 4.2468 4.2669 6.0557 299 300 k = 0.0000 0.3333 0.4286 ( 1598 PWs) bands (ev): 301 302 -4.3005 -3.7289 -3.0199 -2.5291 -0.0517 0.5888 1.4697 2.0734 303 2.1488 2.4627 3.0727 3.6154 4.2218 4.4699 4.6887 5.6612 304 305 k = 0.0000 0.3333 0.5714 ( 1598 PWs) bands (ev): 306 307 -4.3153 -3.7066 -2.9801 -2.5896 0.0871 0.4532 1.3324 2.0841 308 2.2951 2.4702 3.0963 3.5836 4.3277 4.3724 4.8110 5.5143 309 310 k = 0.0000 0.3333 0.7143 ( 1602 PWs) bands (ev): 311 312 -4.7436 -3.3348 -2.9695 -2.1227 -0.3730 0.5133 0.9478 1.9857 313 2.7559 3.0584 3.1451 3.9107 4.1454 4.1589 4.2294 5.8901 314 315 k = 0.0000 0.3333 0.8571 ( 1586 PWs) bands (ev): 316 317 -5.0034 -3.5603 -2.1171 -1.6813 -0.7783 -0.3486 1.3320 2.2252 318 2.6250 3.2011 3.4843 3.6954 3.9969 4.0581 4.8941 5.6306 319 320 k = 0.0000 0.6667 0.0000 ( 1594 PWs) bands (ev): 321 322 -5.0892 -3.6407 -1.2989 -1.2989 -1.1498 -1.1497 1.5025 2.7156 323 2.7157 2.7992 2.7992 3.9835 4.0609 4.4852 5.2270 5.3248 324 325 k = 0.0000 0.6667 0.1429 ( 1586 PWs) bands (ev): 326 327 -5.0034 -3.5603 -2.1171 -1.6813 -0.7783 -0.3486 1.3320 2.2252 328 2.6250 3.2011 3.4843 3.6954 3.9969 4.0581 4.8941 5.6306 329 330 k = 0.0000 0.6667 0.2857 ( 1602 PWs) bands (ev): 331 332 -4.7436 -3.3348 -2.9695 -2.1227 -0.3730 0.5133 0.9478 1.9857 333 2.7559 3.0584 3.1451 3.9107 4.1454 4.1589 4.2294 5.8901 334 335 k = 0.0000 0.6667 0.4286 ( 1598 PWs) bands (ev): 336 337 -4.3153 -3.7066 -2.9801 -2.5896 0.0871 0.4532 1.3324 2.0841 338 2.2951 2.4702 3.0963 3.5836 4.3277 4.3724 4.8110 5.5143 339 340 k = 0.0000 0.6667 0.5714 ( 1598 PWs) bands (ev): 341 342 -4.3005 -3.7289 -3.0199 -2.5291 -0.0517 0.5888 1.4697 2.0734 343 2.1488 2.4627 3.0727 3.6154 4.2218 4.4699 4.6887 5.6612 344 345 k = 0.0000 0.6667 0.7143 ( 1602 PWs) bands (ev): 346 347 -4.7345 -3.3588 -3.0022 -2.0371 -0.5111 0.6343 1.0676 1.9513 348 2.7442 2.9928 3.0388 3.8155 4.0450 4.2468 4.2669 6.0557 349 350 k = 0.0000 0.6667 0.8571 ( 1586 PWs) bands (ev): 351 352 -4.9991 -3.5716 -2.1650 -1.5712 -0.9130 -0.2526 1.4075 2.1671 353 2.6307 3.1384 3.5665 3.6688 3.8456 3.9986 4.9369 5.7805 354 355 k = 0.3333 0.0000 0.0000 ( 1594 PWs) bands (ev): 356 357 -5.0892 -3.6407 -1.2989 -1.2989 -1.1498 -1.1497 1.5025 2.7156 358 2.7157 2.7992 2.7992 3.9835 4.0609 4.4852 5.2270 5.3248 359 360 k = 0.3333 0.0000 0.1429 ( 1586 PWs) bands (ev): 361 362 -4.9991 -3.5716 -2.1650 -1.5712 -0.9130 -0.2526 1.4075 2.1671 363 2.6307 3.1384 3.5665 3.6688 3.8456 3.9986 4.9369 5.7805 364 365 k = 0.3333 0.0000 0.2857 ( 1602 PWs) bands (ev): 366 367 -4.7345 -3.3588 -3.0022 -2.0371 -0.5111 0.6343 1.0676 1.9513 368 2.7442 2.9928 3.0388 3.8155 4.0450 4.2468 4.2669 6.0557 369 370 k = 0.3333 0.0000 0.4286 ( 1598 PWs) bands (ev): 371 372 -4.3005 -3.7289 -3.0199 -2.5291 -0.0517 0.5888 1.4697 2.0734 373 2.1488 2.4627 3.0727 3.6154 4.2218 4.4699 4.6887 5.6612 374 375 k = 0.3333 0.0000 0.5714 ( 1598 PWs) bands (ev): 376 377 -4.3153 -3.7066 -2.9801 -2.5896 0.0871 0.4532 1.3324 2.0841 378 2.2951 2.4702 3.0963 3.5836 4.3277 4.3724 4.8110 5.5143 379 380 k = 0.3333 0.0000 0.7143 ( 1602 PWs) bands (ev): 381 382 -4.7436 -3.3348 -2.9695 -2.1227 -0.3730 0.5133 0.9478 1.9857 383 2.7559 3.0584 3.1451 3.9107 4.1454 4.1589 4.2294 5.8901 384 385 k = 0.3333 0.0000 0.8571 ( 1586 PWs) bands (ev): 386 387 -5.0034 -3.5603 -2.1171 -1.6813 -0.7783 -0.3486 1.3320 2.2252 388 2.6250 3.2011 3.4843 3.6954 3.9969 4.0581 4.8941 5.6306 389 390 k = 0.3333 0.3333 0.0000 ( 1602 PWs) bands (ev): 391 392 -4.6083 -3.2585 -3.2585 -2.2015 -0.3644 0.9168 0.9168 1.9569 393 2.7084 2.8313 2.8313 4.0395 4.0934 4.0934 4.3809 6.0007 394 395 k = 0.3333 0.3333 0.1429 ( 1596 PWs) bands (ev): 396 397 -4.5202 -3.2121 -3.2121 -2.4135 -0.3129 0.6024 0.6024 2.1010 398 2.3096 3.0596 3.0596 4.2859 4.2859 4.4535 4.6760 5.8905 399 400 k = 0.3333 0.3333 0.2857 ( 1598 PWs) bands (ev): 401 402 -4.2702 -3.0944 -3.0944 -2.8713 -0.1998 0.0452 0.0452 1.2654 403 3.2207 3.4649 3.4649 4.6449 4.6449 4.6532 5.4170 5.6264 404 405 k = 0.3333 0.3333 0.4286 ( 1592 PWs) bands (ev): 406 407 -3.8706 -3.4153 -2.9828 -2.9828 -0.3325 -0.3325 0.1383 0.5272 408 3.7374 3.7374 4.2883 4.8504 4.8504 4.9586 5.2747 5.3371 409 410 k = 0.3333 0.3333 0.5714 ( 1592 PWs) bands (ev): 411 412 -3.9126 -3.3506 -2.9815 -2.9814 -0.3403 -0.3403 -0.0485 0.6869 413 3.7977 3.7978 4.4499 4.7970 4.7970 4.9194 5.1644 5.3261 414 415 k = 0.3333 0.3333 0.7143 ( 1598 PWs) bands (ev): 416 417 -4.2953 -3.0920 -3.0920 -2.7817 -0.4134 0.0233 0.0233 1.4045 418 3.3694 3.6146 3.6146 4.5127 4.5127 4.6277 5.2567 5.6807 419 420 k = 0.3333 0.3333 0.8571 ( 1596 PWs) bands (ev): 421 422 -4.5319 -3.2105 -3.2105 -2.3301 -0.4976 0.5734 0.5734 2.2165 423 2.4228 3.1952 3.1952 4.1747 4.1747 4.4412 4.5529 5.9275 424 425 k = 0.3333 0.6667 0.0000 ( 1602 PWs) bands (ev): 426 427 -4.6191 -3.2297 -3.2297 -2.2783 -0.2262 0.7897 0.7897 1.9830 428 2.8474 2.8474 2.8586 4.0038 4.1981 4.1981 4.2904 5.8395 429 430 k = 0.3333 0.6667 0.1429 ( 1596 PWs) bands (ev): 431 432 -4.5375 -3.1963 -3.1642 -2.4394 -0.2843 0.4161 0.5358 2.2567 433 2.4023 3.1001 3.1818 4.3160 4.3174 4.3554 4.6358 5.7561 434 435 k = 0.3333 0.6667 0.2857 ( 1598 PWs) bands (ev): 436 437 -4.2966 -3.0891 -3.0214 -2.8719 -0.2139 -0.1562 0.0190 1.4105 438 3.3426 3.5700 3.6202 4.5443 4.5677 4.6210 5.3505 5.5678 439 440 k = 0.3333 0.6667 0.4286 ( 1592 PWs) bands (ev): 441 442 -3.9103 -3.4110 -2.9854 -2.8860 -0.5462 -0.3367 0.1204 0.6774 443 3.8726 3.8903 4.4187 4.6893 4.8263 4.8437 5.1306 5.3760 444 445 k = 0.3333 0.6667 0.5714 ( 1592 PWs) bands (ev): 446 447 -3.9103 -3.4110 -2.9854 -2.8860 -0.5462 -0.3367 0.1204 0.6774 448 3.8726 3.8903 4.4187 4.6893 4.8263 4.8437 5.1306 5.3760 449 450 k = 0.3333 0.6667 0.7143 ( 1598 PWs) bands (ev): 451 452 -4.2966 -3.0891 -3.0214 -2.8719 -0.2139 -0.1562 0.0190 1.4105 453 3.3426 3.5700 3.6202 4.5443 4.5677 4.6210 5.3505 5.5678 454 455 k = 0.3333 0.6667 0.8571 ( 1596 PWs) bands (ev): 456 457 -4.5375 -3.1963 -3.1642 -2.4394 -0.2843 0.4161 0.5358 2.2567 458 2.4023 3.1001 3.1818 4.3160 4.3174 4.3554 4.6358 5.7561 459 460 k = 0.6667 0.0000 0.0000 ( 1594 PWs) bands (ev): 461 462 -5.0892 -3.6407 -1.2989 -1.2989 -1.1498 -1.1497 1.5025 2.7156 463 2.7157 2.7992 2.7992 3.9835 4.0609 4.4852 5.2270 5.3248 464 465 k = 0.6667 0.0000 0.1429 ( 1586 PWs) bands (ev): 466 467 -5.0034 -3.5603 -2.1171 -1.6813 -0.7783 -0.3486 1.3320 2.2252 468 2.6250 3.2011 3.4843 3.6954 3.9969 4.0581 4.8941 5.6306 469 470 k = 0.6667 0.0000 0.2857 ( 1602 PWs) bands (ev): 471 472 -4.7436 -3.3348 -2.9695 -2.1227 -0.3730 0.5133 0.9478 1.9857 473 2.7559 3.0584 3.1451 3.9107 4.1454 4.1589 4.2294 5.8901 474 475 k = 0.6667 0.0000 0.4286 ( 1598 PWs) bands (ev): 476 477 -4.3153 -3.7066 -2.9801 -2.5896 0.0871 0.4532 1.3324 2.0841 478 2.2951 2.4702 3.0963 3.5836 4.3277 4.3724 4.8110 5.5143 479 480 k = 0.6667 0.0000 0.5714 ( 1598 PWs) bands (ev): 481 482 -4.3005 -3.7289 -3.0199 -2.5291 -0.0517 0.5888 1.4697 2.0734 483 2.1488 2.4627 3.0727 3.6154 4.2218 4.4699 4.6887 5.6612 484 485 k = 0.6667 0.0000 0.7143 ( 1602 PWs) bands (ev): 486 487 -4.7345 -3.3588 -3.0022 -2.0371 -0.5111 0.6343 1.0676 1.9513 488 2.7442 2.9928 3.0388 3.8155 4.0450 4.2468 4.2669 6.0557 489 490 k = 0.6667 0.0000 0.8571 ( 1586 PWs) bands (ev): 491 492 -4.9991 -3.5716 -2.1650 -1.5712 -0.9130 -0.2526 1.4075 2.1671 493 2.6307 3.1384 3.5665 3.6688 3.8456 3.9986 4.9369 5.7805 494 495 k = 0.6667 0.3333 0.0000 ( 1602 PWs) bands (ev): 496 497 -4.6191 -3.2297 -3.2297 -2.2783 -0.2262 0.7897 0.7897 1.9830 498 2.8474 2.8474 2.8586 4.0038 4.1981 4.1981 4.2904 5.8395 499 500 k = 0.6667 0.3333 0.1429 ( 1596 PWs) bands (ev): 501 502 -4.5375 -3.1963 -3.1642 -2.4394 -0.2843 0.4161 0.5358 2.2567 503 2.4023 3.1001 3.1818 4.3160 4.3174 4.3554 4.6358 5.7561 504 505 k = 0.6667 0.3333 0.2857 ( 1598 PWs) bands (ev): 506 507 -4.2966 -3.0891 -3.0214 -2.8719 -0.2139 -0.1562 0.0190 1.4105 508 3.3426 3.5700 3.6202 4.5443 4.5677 4.6210 5.3505 5.5678 509 510 k = 0.6667 0.3333 0.4286 ( 1592 PWs) bands (ev): 511 512 -3.9103 -3.4110 -2.9854 -2.8860 -0.5462 -0.3367 0.1204 0.6774 513 3.8726 3.8903 4.4187 4.6893 4.8263 4.8437 5.1306 5.3760 514 515 k = 0.6667 0.3333 0.5714 ( 1592 PWs) bands (ev): 516 517 -3.9103 -3.4110 -2.9854 -2.8860 -0.5462 -0.3367 0.1204 0.6774 518 3.8726 3.8903 4.4187 4.6893 4.8263 4.8437 5.1306 5.3760 519 520 k = 0.6667 0.3333 0.7143 ( 1598 PWs) bands (ev): 521 522 -4.2966 -3.0891 -3.0214 -2.8719 -0.2139 -0.1562 0.0190 1.4105 523 3.3426 3.5700 3.6202 4.5443 4.5677 4.6210 5.3505 5.5678 524 525 k = 0.6667 0.3333 0.8571 ( 1596 PWs) bands (ev): 526 527 -4.5375 -3.1963 -3.1642 -2.4394 -0.2843 0.4161 0.5358 2.2567 528 2.4023 3.1001 3.1818 4.3160 4.3174 4.3554 4.6358 5.7561 529 530 k = 0.6667 0.6667 0.0000 ( 1602 PWs) bands (ev): 531 532 -4.6083 -3.2585 -3.2585 -2.2015 -0.3644 0.9168 0.9168 1.9569 533 2.7084 2.8313 2.8313 4.0395 4.0934 4.0934 4.3809 6.0007 534 535 k = 0.6667 0.6667 0.1429 ( 1596 PWs) bands (ev): 536 537 -4.5319 -3.2105 -3.2105 -2.3301 -0.4976 0.5734 0.5734 2.2165 538 2.4228 3.1952 3.1952 4.1747 4.1747 4.4412 4.5529 5.9275 539 540 k = 0.6667 0.6667 0.2857 ( 1598 PWs) bands (ev): 541 542 -4.2953 -3.0920 -3.0920 -2.7817 -0.4134 0.0233 0.0233 1.4045 543 3.3694 3.6146 3.6146 4.5127 4.5127 4.6277 5.2567 5.6807 544 545 k = 0.6667 0.6667 0.4286 ( 1592 PWs) bands (ev): 546 547 -3.9126 -3.3506 -2.9815 -2.9814 -0.3403 -0.3403 -0.0485 0.6869 548 3.7977 3.7978 4.4499 4.7970 4.7970 4.9194 5.1644 5.3261 549 550 k = 0.6667 0.6667 0.5714 ( 1592 PWs) bands (ev): 551 552 -3.8706 -3.4153 -2.9828 -2.9828 -0.3325 -0.3325 0.1383 0.5272 553 3.7374 3.7374 4.2883 4.8504 4.8504 4.9586 5.2747 5.3371 554 555 k = 0.6667 0.6667 0.7143 ( 1598 PWs) bands (ev): 556 557 -4.2702 -3.0944 -3.0944 -2.8713 -0.1998 0.0452 0.0452 1.2654 558 3.2207 3.4649 3.4649 4.6449 4.6449 4.6532 5.4170 5.6264 559 560 k = 0.6667 0.6667 0.8571 ( 1596 PWs) bands (ev): 561 562 -4.5202 -3.2121 -3.2121 -2.4135 -0.3129 0.6024 0.6024 2.1010 563 2.3096 3.0596 3.0596 4.2859 4.2859 4.4535 4.6760 5.8905 564 565 highest occupied level (ev): 6.5936 566 567! total energy = -62.95046513 Ry 568 Harris-Foulkes estimate = -62.95046513 Ry 569 estimated scf accuracy < 5.3E-09 Ry 570 571 The total energy is the sum of the following terms: 572 573 one-electron contribution = 19.82841887 Ry 574 hartree contribution = 4.30438290 Ry 575 xc contribution = -19.35673000 Ry 576 ewald contribution = -67.72653689 Ry 577 578 convergence has been achieved in 8 iterations 579 580 Writing output data file pwscf.save 581 582 init_run : 1.80s CPU 1.81s WALL ( 1 calls) 583 electrons : 54.45s CPU 54.88s WALL ( 1 calls) 584 585 Called by init_run: 586 wfcinit : 1.67s CPU 1.69s WALL ( 1 calls) 587 potinit : 0.03s CPU 0.03s WALL ( 1 calls) 588 589 Called by electrons: 590 c_bands : 49.06s CPU 49.44s WALL ( 9 calls) 591 sum_band : 5.17s CPU 5.19s WALL ( 9 calls) 592 v_of_rho : 0.22s CPU 0.23s WALL ( 9 calls) 593 mix_rho : 0.02s CPU 0.03s WALL ( 9 calls) 594 595 Called by c_bands: 596 init_us_2 : 0.72s CPU 0.77s WALL ( 1197 calls) 597 cegterg : 48.06s CPU 48.46s WALL ( 567 calls) 598 599 Called by sum_band: 600 601 Called by *egterg: 602 h_psi : 36.21s CPU 36.43s WALL ( 2267 calls) 603 g_psi : 0.32s CPU 0.31s WALL ( 1637 calls) 604 cdiaghg : 1.87s CPU 1.88s WALL ( 2141 calls) 605 606 Called by h_psi: 607 h_psi:pot : 36.00s CPU 36.25s WALL ( 2267 calls) 608 h_psi:calbec : 3.87s CPU 4.00s WALL ( 2267 calls) 609 vloc_psi : 28.76s CPU 28.97s WALL ( 2267 calls) 610 add_vuspsi : 3.36s CPU 3.26s WALL ( 2267 calls) 611 612 General routines 613 calbec : 3.87s CPU 4.00s WALL ( 2267 calls) 614 fft : 0.08s CPU 0.07s WALL ( 100 calls) 615 fftw : 30.68s CPU 30.93s WALL ( 66038 calls) 616 617 618 PWSCF : 56.43s CPU 56.97s WALL 619 620 621 This run was terminated on: 10: 5:29 12Jul2017 622 623=------------------------------------------------------------------------------= 624 JOB DONE. 625=------------------------------------------------------------------------------= 626