1 2 Program PWSCF v.6.2 (svn rev. 13949:13950) starts on 24Jan2018 at 11:41:46 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 "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 8 URL http://www.quantum-espresso.org", 9 in publications or presentations arising from this work. More details at 10 http://www.quantum-espresso.org/quote 11 12 Parallel version (MPI), running on 4 processors 13 14 MPI processes distributed on 1 nodes 15 R & G space division: proc/nbgrp/npool/nimage = 4 16 Waiting for input... 17 Reading input from standard input 18Warning: card &IONS ignored 19Warning: card ION_DYNAMICS='BFGS', ignored 20Warning: card UPSCALE=10 ignored 21Warning: card / ignored 22 23 Current dimensions of program PWSCF are: 24 Max number of different atomic species (ntypx) = 10 25 Max number of k-points (npk) = 40000 26 Max angular momentum in pseudopotentials (lmaxx) = 3 27 28 Subspace diagonalization in iterative solution of the eigenvalue problem: 29 a serial algorithm will be used 30 31 32 Parallelization info 33 -------------------- 34 sticks: dense smooth PW G-vecs: dense smooth PW 35 Min 60 60 21 4562 4562 973 36 Max 61 61 22 4583 4583 994 37 Sum 241 241 85 18269 18269 3919 38 39 40 41 bravais-lattice index = 4 42 lattice parameter (alat) = 4.6800 a.u. 43 unit-cell volume = 532.6224 (a.u.)^3 44 number of atoms/cell = 2 45 number of atomic types = 2 46 number of electrons = 8.00 47 number of Kohn-Sham states= 20 48 kinetic-energy cutoff = 40.0000 Ry 49 charge density cutoff = 160.0000 Ry 50 convergence threshold = 1.0E-08 51 mixing beta = 0.7000 52 number of iterations used = 8 plain mixing 53 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) 54 55 celldm(1)= 4.680000 celldm(2)= 0.000000 celldm(3)= 6.000000 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) = ( 1.000000 0.000000 0.000000 ) 60 a(2) = ( -0.500000 0.866025 0.000000 ) 61 a(3) = ( 0.000000 0.000000 6.000000 ) 62 63 reciprocal axes: (cart. coord. in units 2 pi/alat) 64 b(1) = ( 1.000000 0.577350 -0.000000 ) 65 b(2) = ( 0.000000 1.154701 0.000000 ) 66 b(3) = ( 0.000000 -0.000000 0.166667 ) 67 68 69 PseudoPot. # 1 for B read from file: 70 /home/crivella/Downloads/Espresso/qe-6.2/pseudo/B.pz-vbc.UPF 71 MD5 check sum: b59596b5d63edeea6a2b3a0beace49c5 72 Pseudo is Norm-conserving, Zval = 3.0 73 Generated by new atomic code, or converted to UPF format 74 Using radial grid of 157 points, 1 beta functions with: 75 l(1) = 0 76 77 PseudoPot. # 2 for N read from file: 78 /home/crivella/Downloads/Espresso/qe-6.2/pseudo/N.pz-vbc.UPF 79 MD5 check sum: f7a51f6f78412844d17f6e69b370b417 80 Pseudo is Norm-conserving, Zval = 5.0 81 Generated by new atomic code, or converted to UPF format 82 Using radial grid of 161 points, 1 beta functions with: 83 l(1) = 0 84 85 atomic species valence mass pseudopotential 86 B 3.00 10.81100 B ( 1.00) 87 N 5.00 14.06700 N ( 1.00) 88 89 12 Sym. Ops. (no inversion) found 90 91 92 s frac. trans. 93 94 isym = 1 identity 95 96 cryst. s( 1) = ( 1 0 0 ) 97 ( 0 1 0 ) 98 ( 0 0 1 ) 99 100 cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) 101 ( 0.0000000 1.0000000 0.0000000 ) 102 ( 0.0000000 0.0000000 1.0000000 ) 103 104 105 isym = 2 180 deg rotation - cart. axis [0,1,0] 106 107 cryst. s( 2) = ( -1 0 0 ) 108 ( 1 1 0 ) 109 ( 0 0 -1 ) 110 111 cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) 112 ( 0.0000000 1.0000000 0.0000000 ) 113 ( 0.0000000 0.0000000 -1.0000000 ) 114 115 116 isym = 3 120 deg rotation - cryst. axis [0,0,1] 117 118 cryst. s( 3) = ( 0 1 0 ) 119 ( -1 -1 0 ) 120 ( 0 0 1 ) 121 122 cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) 123 ( 0.8660254 -0.5000000 0.0000000 ) 124 ( 0.0000000 0.0000000 1.0000000 ) 125 126 127 isym = 4 120 deg rotation - cryst. axis [0,0,-1] 128 129 cryst. s( 4) = ( -1 -1 0 ) 130 ( 1 0 0 ) 131 ( 0 0 1 ) 132 133 cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) 134 ( -0.8660254 -0.5000000 0.0000000 ) 135 ( 0.0000000 0.0000000 1.0000000 ) 136 137 138 isym = 5 180 deg rotation - cryst. axis [1,-1,0] 139 140 cryst. s( 5) = ( 0 -1 0 ) 141 ( -1 0 0 ) 142 ( 0 0 -1 ) 143 144 cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) 145 ( -0.8660254 -0.5000000 0.0000000 ) 146 ( 0.0000000 0.0000000 -1.0000000 ) 147 148 149 isym = 6 180 deg rotation - cryst. axis [2,1,0] 150 151 cryst. s( 6) = ( 1 1 0 ) 152 ( 0 -1 0 ) 153 ( 0 0 -1 ) 154 155 cart. s( 6) = ( 0.5000000 0.8660254 0.0000000 ) 156 ( 0.8660254 -0.5000000 0.0000000 ) 157 ( 0.0000000 0.0000000 -1.0000000 ) 158 159 160 isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] 161 162 cryst. s( 7) = ( 1 0 0 ) 163 ( 0 1 0 ) 164 ( 0 0 -1 ) 165 166 cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) 167 ( 0.0000000 1.0000000 0.0000000 ) 168 ( 0.0000000 0.0000000 -1.0000000 ) 169 170 171 isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] 172 173 cryst. s( 8) = ( -1 0 0 ) 174 ( 1 1 0 ) 175 ( 0 0 1 ) 176 177 cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) 178 ( 0.0000000 1.0000000 0.0000000 ) 179 ( 0.0000000 0.0000000 1.0000000 ) 180 181 182 isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] 183 184 cryst. s( 9) = ( -1 -1 0 ) 185 ( 1 0 0 ) 186 ( 0 0 -1 ) 187 188 cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) 189 ( -0.8660254 -0.5000000 0.0000000 ) 190 ( 0.0000000 0.0000000 -1.0000000 ) 191 192 193 isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] 194 195 cryst. s(10) = ( 0 1 0 ) 196 ( -1 -1 0 ) 197 ( 0 0 -1 ) 198 199 cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) 200 ( 0.8660254 -0.5000000 0.0000000 ) 201 ( 0.0000000 0.0000000 -1.0000000 ) 202 203 204 isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] 205 206 cryst. s(11) = ( 1 1 0 ) 207 ( 0 -1 0 ) 208 ( 0 0 1 ) 209 210 cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) 211 ( 0.8660254 -0.5000000 0.0000000 ) 212 ( 0.0000000 0.0000000 1.0000000 ) 213 214 215 isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] 216 217 cryst. s(12) = ( 0 -1 0 ) 218 ( -1 0 0 ) 219 ( 0 0 1 ) 220 221 cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) 222 ( -0.8660254 -0.5000000 0.0000000 ) 223 ( 0.0000000 0.0000000 1.0000000 ) 224 225 226 point group D_3h (-62m) 227 there are 6 classes 228 the character table: 229 230 E 2C3 3C2 s_h 2S3 3s_v 231A'_1 1.00 1.00 1.00 1.00 1.00 1.00 232A'_2 1.00 1.00 -1.00 1.00 1.00 -1.00 233E' 2.00 -1.00 0.00 2.00 -1.00 0.00 234A''1 1.00 1.00 1.00 -1.00 -1.00 -1.00 235A''2 1.00 1.00 -1.00 -1.00 -1.00 1.00 236E'' 2.00 -1.00 0.00 -2.00 1.00 0.00 237 238 the symmetry operations in each class and the name of the first element: 239 240 E 1 241 identity 242 2C3 3 4 243 120 deg rotation - cryst. axis [0,0,1] 244 3C2 2 6 5 245 180 deg rotation - cart. axis [0,1,0] 246 s_h 7 247 inv. 180 deg rotation - cart. axis [0,0,1] 248 2S3 9 10 249 inv. 60 deg rotation - cryst. axis [0,0,1] 250 3s_v 8 11 12 251 inv. 180 deg rotation - cart. axis [1,0,0] 252 253 Cartesian axes 254 255 site n. atom positions (alat units) 256 1 B tau( 1) = ( 0.0000000 0.5773503 0.0000000 ) 257 2 N tau( 2) = ( 0.5000000 0.2886751 0.0000000 ) 258 259 Crystallographic axes 260 261 site n. atom positions (cryst. coord.) 262 1 B tau( 1) = ( 0.3333334 0.6666667 0.0000000 ) 263 2 N tau( 2) = ( 0.6666666 0.3333333 0.0000000 ) 264 265 number of k points= 42 266 cart. coord. in units 2pi/alat 267 k( 1) = ( 0.0416667 0.0721688 -0.0833333), wk = 0.0277778 268 k( 2) = ( 0.0416667 0.1683938 -0.0833333), wk = 0.0555556 269 k( 3) = ( 0.0416667 0.2646189 -0.0833333), wk = 0.0555556 270 k( 4) = ( 0.0416667 0.3608439 -0.0833333), wk = 0.0555556 271 k( 5) = ( 0.0416667 0.4570690 -0.0833333), wk = 0.0555556 272 k( 6) = ( 0.0416667 0.5532940 -0.0833333), wk = 0.0555556 273 k( 7) = ( 0.0416667 -0.5051815 -0.0833333), wk = 0.0555556 274 k( 8) = ( 0.0416667 -0.4089564 -0.0833333), wk = 0.0555556 275 k( 9) = ( 0.0416667 -0.3127314 -0.0833333), wk = 0.0555556 276 k( 10) = ( 0.0416667 -0.2165064 -0.0833333), wk = 0.0555556 277 k( 11) = ( 0.0416667 -0.1202813 -0.0833333), wk = 0.0555556 278 k( 12) = ( 0.0416667 -0.0240563 -0.0833333), wk = 0.0277778 279 k( 13) = ( 0.1250000 0.2165064 -0.0833333), wk = 0.0277778 280 k( 14) = ( 0.1250000 0.3127314 -0.0833333), wk = 0.0555556 281 k( 15) = ( 0.1250000 0.4089564 -0.0833333), wk = 0.0555556 282 k( 16) = ( 0.1250000 0.5051815 -0.0833333), wk = 0.0555556 283 k( 17) = ( 0.1250000 0.6014065 -0.0833333), wk = 0.0555556 284 k( 18) = ( 0.1250000 -0.4570690 -0.0833333), wk = 0.0555556 285 k( 19) = ( 0.1250000 -0.3608439 -0.0833333), wk = 0.0555556 286 k( 20) = ( 0.1250000 -0.2646189 -0.0833333), wk = 0.0555556 287 k( 21) = ( 0.1250000 -0.1683938 -0.0833333), wk = 0.0555556 288 k( 22) = ( 0.1250000 -0.0721688 -0.0833333), wk = 0.0277778 289 k( 23) = ( 0.2083333 0.3608439 -0.0833333), wk = 0.0277778 290 k( 24) = ( 0.2083333 0.4570690 -0.0833333), wk = 0.0555556 291 k( 25) = ( 0.2083333 0.5532940 -0.0833333), wk = 0.0555556 292 k( 26) = ( 0.2083333 0.6495191 -0.0833333), wk = 0.0555556 293 k( 27) = ( 0.2083333 -0.4089564 -0.0833333), wk = 0.0555556 294 k( 28) = ( 0.2083333 -0.3127314 -0.0833333), wk = 0.0555556 295 k( 29) = ( 0.2083333 -0.2165064 -0.0833333), wk = 0.0555556 296 k( 30) = ( 0.2083333 -0.1202813 -0.0833333), wk = 0.0277778 297 k( 31) = ( 0.2916667 0.5051815 -0.0833333), wk = 0.0277778 298 k( 32) = ( 0.2916667 0.6014065 -0.0833333), wk = 0.0555556 299 k( 33) = ( 0.2916667 0.6976316 -0.0833333), wk = 0.0555556 300 k( 34) = ( 0.2916667 -0.3608439 -0.0833333), wk = 0.0555556 301 k( 35) = ( 0.2916667 -0.2646189 -0.0833333), wk = 0.0555556 302 k( 36) = ( 0.2916667 -0.1683938 -0.0833333), wk = 0.0277778 303 k( 37) = ( 0.3750000 0.6495191 -0.0833333), wk = 0.0277778 304 k( 38) = ( 0.3750000 0.7457441 -0.0833333), wk = 0.0555556 305 k( 39) = ( 0.3750000 -0.3127314 -0.0833333), wk = 0.0555556 306 k( 40) = ( 0.3750000 -0.2165064 -0.0833333), wk = 0.0277778 307 k( 41) = ( 0.4583333 0.7938566 -0.0833333), wk = 0.0277778 308 k( 42) = ( 0.4583333 -0.2646189 -0.0833333), wk = 0.0277778 309 310 cryst. coord. 311 k( 1) = ( 0.0416667 0.0416667 -0.5000000), wk = 0.0277778 312 k( 2) = ( 0.0416667 0.1250000 -0.5000000), wk = 0.0555556 313 k( 3) = ( 0.0416667 0.2083333 -0.5000000), wk = 0.0555556 314 k( 4) = ( 0.0416667 0.2916667 -0.5000000), wk = 0.0555556 315 k( 5) = ( 0.0416667 0.3750000 -0.5000000), wk = 0.0555556 316 k( 6) = ( 0.0416667 0.4583333 -0.5000000), wk = 0.0555556 317 k( 7) = ( 0.0416667 -0.4583333 -0.5000000), wk = 0.0555556 318 k( 8) = ( 0.0416667 -0.3750000 -0.5000000), wk = 0.0555556 319 k( 9) = ( 0.0416667 -0.2916667 -0.5000000), wk = 0.0555556 320 k( 10) = ( 0.0416667 -0.2083333 -0.5000000), wk = 0.0555556 321 k( 11) = ( 0.0416667 -0.1250000 -0.5000000), wk = 0.0555556 322 k( 12) = ( 0.0416667 -0.0416667 -0.5000000), wk = 0.0277778 323 k( 13) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0277778 324 k( 14) = ( 0.1250000 0.2083333 -0.5000000), wk = 0.0555556 325 k( 15) = ( 0.1250000 0.2916667 -0.5000000), wk = 0.0555556 326 k( 16) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0555556 327 k( 17) = ( 0.1250000 0.4583333 -0.5000000), wk = 0.0555556 328 k( 18) = ( 0.1250000 -0.4583333 -0.5000000), wk = 0.0555556 329 k( 19) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0555556 330 k( 20) = ( 0.1250000 -0.2916667 -0.5000000), wk = 0.0555556 331 k( 21) = ( 0.1250000 -0.2083333 -0.5000000), wk = 0.0555556 332 k( 22) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0277778 333 k( 23) = ( 0.2083333 0.2083333 -0.5000000), wk = 0.0277778 334 k( 24) = ( 0.2083333 0.2916667 -0.5000000), wk = 0.0555556 335 k( 25) = ( 0.2083333 0.3750000 -0.5000000), wk = 0.0555556 336 k( 26) = ( 0.2083333 0.4583333 -0.5000000), wk = 0.0555556 337 k( 27) = ( 0.2083333 -0.4583333 -0.5000000), wk = 0.0555556 338 k( 28) = ( 0.2083333 -0.3750000 -0.5000000), wk = 0.0555556 339 k( 29) = ( 0.2083333 -0.2916667 -0.5000000), wk = 0.0555556 340 k( 30) = ( 0.2083333 -0.2083333 -0.5000000), wk = 0.0277778 341 k( 31) = ( 0.2916667 0.2916667 -0.5000000), wk = 0.0277778 342 k( 32) = ( 0.2916667 0.3750000 -0.5000000), wk = 0.0555556 343 k( 33) = ( 0.2916667 0.4583333 -0.5000000), wk = 0.0555556 344 k( 34) = ( 0.2916667 -0.4583333 -0.5000000), wk = 0.0555556 345 k( 35) = ( 0.2916667 -0.3750000 -0.5000000), wk = 0.0555556 346 k( 36) = ( 0.2916667 -0.2916667 -0.5000000), wk = 0.0277778 347 k( 37) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0277778 348 k( 38) = ( 0.3750000 0.4583333 -0.5000000), wk = 0.0555556 349 k( 39) = ( 0.3750000 -0.4583333 -0.5000000), wk = 0.0555556 350 k( 40) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0277778 351 k( 41) = ( 0.4583333 0.4583333 -0.5000000), wk = 0.0277778 352 k( 42) = ( 0.4583333 -0.4583333 -0.5000000), wk = 0.0277778 353 354 Dense grid: 18269 G-vectors FFT dimensions: ( 20, 20, 120) 355 356 Dynamical RAM for wfc: 0.17 MB 357 358 Dynamical RAM for wfc (w. buffer): 7.45 MB 359 360 Dynamical RAM for str. fact: 0.14 MB 361 362 Dynamical RAM for local pot: 0.00 MB 363 364 Dynamical RAM for nlocal pot: 0.02 MB 365 366 Dynamical RAM for qrad: 0.01 MB 367 368 Dynamical RAM for rho,v,vnew: 0.48 MB 369 370 Dynamical RAM for rhoin: 0.16 MB 371 372 Dynamical RAM for rho*nmix: 1.12 MB 373 374 Dynamical RAM for G-vectors: 0.30 MB 375 376 Dynamical RAM for h,s,v(r/c): 0.29 MB 377 378 Dynamical RAM for <psi|beta>: 0.00 MB 379 380 Dynamical RAM for psi: 0.69 MB 381 382 Dynamical RAM for hpsi: 0.69 MB 383 384 Dynamical RAM for wfcinit/wfcrot: 0.36 MB 385 386 Estimated static dynamical RAM per process > 10.35 MB 387 388 Estimated max dynamical RAM per process > 12.04 MB 389 390 Estimated total dynamical RAM > 48.14 MB 391 392 Initial potential from superposition of free atoms 393 Check: negative starting charge= -0.005823 394 395 starting charge 7.99969, renormalised to 8.00000 396 397 negative rho (up, down): 5.823E-03 0.000E+00 398 Starting wfc are 8 randomized atomic wfcs + 12 random wfc 399 400 total cpu time spent up to now is 1.4 secs 401 402 Self-consistent Calculation 403 404 iteration # 1 ecut= 40.00 Ry beta= 0.70 405 Davidson diagonalization with overlap 406 ethr = 1.00E-02, avg # of iterations = 7.0 407 408 negative rho (up, down): 1.655E-03 0.000E+00 409 410 total cpu time spent up to now is 7.1 secs 411 412 total energy = -25.47940377 Ry 413 Harris-Foulkes estimate = -25.65766526 Ry 414 estimated scf accuracy < 0.27335561 Ry 415 416 iteration # 2 ecut= 40.00 Ry beta= 0.70 417 Davidson diagonalization with overlap 418 ethr = 3.42E-03, avg # of iterations = 2.6 419 420 negative rho (up, down): 7.957E-04 0.000E+00 421 422 total cpu time spent up to now is 9.2 secs 423 424 total energy = -25.52939372 Ry 425 Harris-Foulkes estimate = -25.57609787 Ry 426 estimated scf accuracy < 0.08349409 Ry 427 428 iteration # 3 ecut= 40.00 Ry beta= 0.70 429 Davidson diagonalization with overlap 430 ethr = 1.04E-03, avg # of iterations = 1.7 431 432 negative rho (up, down): 1.268E-04 0.000E+00 433 434 total cpu time spent up to now is 11.0 secs 435 436 total energy = -25.54949167 Ry 437 Harris-Foulkes estimate = -25.55085702 Ry 438 estimated scf accuracy < 0.00341980 Ry 439 440 iteration # 4 ecut= 40.00 Ry beta= 0.70 441 Davidson diagonalization with overlap 442 ethr = 4.27E-05, avg # of iterations = 3.6 443 444 negative rho (up, down): 1.326E-06 0.000E+00 445 446 total cpu time spent up to now is 13.3 secs 447 448 total energy = -25.55011369 Ry 449 Harris-Foulkes estimate = -25.55012303 Ry 450 estimated scf accuracy < 0.00004567 Ry 451 452 iteration # 5 ecut= 40.00 Ry beta= 0.70 453 Davidson diagonalization with overlap 454 ethr = 5.71E-07, avg # of iterations = 4.0 455 456 total cpu time spent up to now is 16.8 secs 457 458 total energy = -25.55012127 Ry 459 Harris-Foulkes estimate = -25.55012157 Ry 460 estimated scf accuracy < 0.00000119 Ry 461 462 iteration # 6 ecut= 40.00 Ry beta= 0.70 463 Davidson diagonalization with overlap 464 ethr = 1.49E-08, avg # of iterations = 1.7 465 466 total cpu time spent up to now is 19.3 secs 467 468 End of self-consistent calculation 469 470 k = 0.0417 0.0722-0.0833 ( 2294 PWs) bands (ev): 471 472 -21.7352 -9.0254 -5.3117 -5.0967 1.2418 2.1977 3.3301 3.8544 473 6.3543 7.0914 8.0224 8.5413 9.5062 10.5055 12.1467 13.5312 474 17.7886 19.5117 22.2406 24.0316 475 476 occupation numbers 477 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 478 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 479 0.0000 0.0000 0.0000 0.0000 480 481 k = 0.0417 0.1684-0.0833 ( 2272 PWs) bands (ev): 482 483 -21.3976 -8.5557 -6.5642 -5.7043 1.8170 2.7450 3.8546 4.4228 484 6.7006 7.4667 8.1104 8.8995 9.8857 11.4859 12.3226 14.2206 485 18.0042 20.1066 21.5674 22.8991 486 487 occupation numbers 488 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 489 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 490 0.0000 0.0000 0.0000 0.0000 491 492 k = 0.0417 0.2646-0.0833 ( 2274 PWs) bands (ev): 493 494 -20.8155 -8.3462 -7.7466 -6.4952 2.8028 3.6828 4.6978 5.4058 495 6.5165 7.4572 8.6192 8.9943 11.8506 12.9757 13.0115 15.2607 496 17.6563 20.0519 20.5232 21.3671 497 498 occupation numbers 499 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 500 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 501 0.0000 0.0000 0.0000 0.0000 502 503 k = 0.0417 0.3608-0.0833 ( 2270 PWs) bands (ev): 504 505 -20.0425 -10.2049 -7.2087 -6.6403 3.9256 4.1564 5.4514 6.6220 506 6.6466 7.5625 9.6794 10.4204 13.5361 13.8664 15.0982 15.9683 507 16.2801 17.8663 17.9411 19.1946 508 509 occupation numbers 510 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 511 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 512 0.0000 0.0000 0.0000 0.0000 513 514 k = 0.0417 0.4571-0.0833 ( 2290 PWs) bands (ev): 515 516 -19.2281 -11.8034 -7.7277 -5.4058 2.2755 5.6462 7.2136 7.2595 517 8.3341 8.9733 11.2529 12.0082 12.7671 13.4413 14.4973 15.2492 518 15.7064 16.7472 17.3408 17.4640 519 520 occupation numbers 521 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 522 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 523 0.0000 0.0000 0.0000 0.0000 524 525 k = 0.0417 0.5533-0.0833 ( 2270 PWs) bands (ev): 526 527 -18.7072 -12.6439 -7.9496 -4.5352 1.1200 6.2906 8.7121 9.4288 528 9.9587 10.3578 10.9354 11.2493 11.8250 12.5346 13.3044 14.4862 529 14.7557 15.7943 16.7398 18.4957 530 531 occupation numbers 532 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 533 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 534 0.0000 0.0000 0.0000 0.0000 535 536 k = 0.0417-0.5052-0.0833 ( 2294 PWs) bands (ev): 537 538 -18.9012 -12.3572 -7.8830 -4.8743 1.5490 6.1184 7.8150 8.2903 539 9.3648 10.0143 11.2002 11.7590 12.5630 13.3356 13.3394 13.9881 540 15.2426 16.6553 17.0795 18.1785 541 542 occupation numbers 543 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 544 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 545 0.0000 0.0000 0.0000 0.0000 546 547 k = 0.0417-0.4090-0.0833 ( 2286 PWs) bands (ev): 548 549 -19.6269 -11.0674 -7.5005 -6.0239 3.1318 4.9231 6.2495 6.9869 550 7.4080 8.0913 10.4389 11.2655 13.4980 14.0039 15.6041 15.8316 551 16.3348 16.3681 17.1016 18.0091 552 553 occupation numbers 554 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 555 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 556 0.0000 0.0000 0.0000 0.0000 557 558 k = 0.0417-0.3127-0.0833 ( 2270 PWs) bands (ev): 559 560 -20.4460 -9.2842 -7.2233 -6.8760 3.4392 4.1431 5.0271 6.0215 561 6.2659 7.4363 9.0432 9.6561 12.8278 13.4323 13.9831 15.7564 562 16.9915 19.1266 19.5330 20.2040 563 564 occupation numbers 565 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 566 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 567 0.0000 0.0000 0.0000 0.0000 568 569 k = 0.0417-0.2165-0.0833 ( 2266 PWs) bands (ev): 570 571 -21.1342 -8.1891 -7.4193 -6.0926 2.2608 3.1743 4.2557 4.8660 572 6.7771 7.4982 8.4587 8.5821 10.8283 12.1888 12.5922 14.7176 573 18.0051 20.5071 20.5462 22.4662 574 575 occupation numbers 576 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 578 0.0000 0.0000 0.0000 0.0000 579 580 k = 0.0417-0.1203-0.0833 ( 2282 PWs) bands (ev): 581 582 -21.5993 -8.8378 -5.8364 -5.3578 1.4756 2.4175 3.5417 4.0839 583 6.5124 7.2885 8.0108 9.1066 9.2603 10.9149 12.1817 13.8162 584 17.8904 19.7617 22.5735 22.8565 585 586 occupation numbers 587 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 588 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 589 0.0000 0.0000 0.0000 0.0000 590 591 k = 0.0417-0.0241-0.0833 ( 2296 PWs) bands (ev): 592 593 -21.8032 -9.1175 -5.0349 -4.9485 1.1222 2.0877 3.2239 3.7384 594 6.2697 6.9802 8.0521 8.2405 9.6214 10.2928 12.1572 13.3842 595 17.7343 19.3798 22.0568 24.5200 596 597 occupation numbers 598 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 599 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 600 0.0000 0.0000 0.0000 0.0000 601 602 k = 0.1250 0.2165-0.0833 ( 2280 PWs) bands (ev): 603 604 -20.9412 -7.9234 -7.8292 -6.5844 2.6014 3.4864 4.5359 5.2111 605 6.6783 8.1276 8.5461 8.5612 10.6139 12.8092 13.0373 15.1737 606 17.5608 19.8859 20.8036 22.5643 607 608 occupation numbers 609 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 610 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 611 0.0000 0.0000 0.0000 0.0000 612 613 k = 0.1250 0.3127-0.0833 ( 2276 PWs) bands (ev): 614 615 -20.2655 -9.4077 -7.5067 -6.9648 3.7991 4.2504 5.1899 6.3848 616 6.4173 8.3821 9.2932 9.7756 11.8362 13.4843 14.8238 16.0640 617 16.4267 19.4264 19.6736 20.3138 618 619 occupation numbers 620 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 621 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 622 0.0000 0.0000 0.0000 0.0000 623 624 k = 0.1250 0.4090-0.0833 ( 2280 PWs) bands (ev): 625 626 -19.4632 -11.0195 -8.1996 -5.7815 3.0485 5.3562 6.5608 7.6904 627 7.8038 8.6445 10.6133 11.4280 13.1067 13.3573 15.7047 15.8297 628 16.4781 16.6548 17.5778 17.6855 629 630 occupation numbers 631 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 632 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 633 0.0000 0.0000 0.0000 0.0000 634 635 k = 0.1250 0.5052-0.0833 ( 2272 PWs) bands (ev): 636 637 -18.7586 -12.2177 -8.5953 -4.6514 1.5669 6.9606 8.4436 8.5568 638 9.5711 10.3314 11.4567 11.5066 12.8375 13.5240 13.5955 14.2772 639 14.8427 16.3920 17.2007 17.9952 640 641 occupation numbers 642 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 643 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 644 0.0000 0.0000 0.0000 0.0000 645 646 k = 0.1250 0.6014-0.0833 ( 2270 PWs) bands (ev): 647 648 -18.5740 -12.4951 -8.6822 -4.3322 1.1603 7.3410 9.0792 9.5490 649 10.3003 10.4480 11.2183 11.5756 11.9539 12.8370 13.2019 14.7199 650 14.7817 15.9835 16.3350 17.8248 651 652 occupation numbers 653 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 654 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 655 0.0000 0.0000 0.0000 0.0000 656 657 k = 0.1250-0.4571-0.0833 ( 2288 PWs) bands (ev): 658 659 -19.0771 -11.7080 -8.4433 -5.1797 2.2442 6.2089 7.5161 8.1399 660 8.5969 9.3396 11.2396 12.0788 13.0436 13.1316 14.6149 15.1940 661 15.7732 16.5387 17.2141 17.5406 662 663 occupation numbers 664 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 665 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 666 0.0000 0.0000 0.0000 0.0000 667 668 k = 0.1250-0.3608-0.0833 ( 2268 PWs) bands (ev): 669 670 -19.8703 -10.2315 -7.8815 -6.3850 3.8276 4.5389 5.7405 6.9122 671 7.1396 8.4359 9.9207 10.5765 12.5840 13.5679 15.7002 15.7898 672 16.4991 18.0248 18.3772 19.1132 673 674 occupation numbers 675 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 676 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 677 0.0000 0.0000 0.0000 0.0000 678 679 k = 0.1250-0.2646-0.0833 ( 2272 PWs) bands (ev): 680 681 -20.6262 -8.5875 -7.4781 -7.0655 3.1513 3.9642 4.9211 5.7661 682 6.3910 8.3192 8.8077 9.0710 11.1489 13.1636 13.9360 15.8238 683 16.7740 19.8922 20.8548 21.5083 684 685 occupation numbers 686 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 687 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 688 0.0000 0.0000 0.0000 0.0000 689 690 k = 0.1250-0.1684-0.0833 ( 2282 PWs) bands (ev): 691 692 -21.2005 -8.2840 -7.1500 -6.1135 2.1553 3.0676 4.1571 4.7618 693 6.7832 7.7656 8.2773 8.6381 10.2265 12.1826 12.5182 14.6288 694 17.9739 20.4255 20.4771 22.9546 695 696 occupation numbers 697 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 698 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 699 0.0000 0.0000 0.0000 0.0000 700 701 k = 0.1250-0.0722-0.0833 ( 2282 PWs) bands (ev): 702 703 -21.5322 -8.7464 -6.1124 -5.4536 1.5894 2.5268 3.6464 4.1965 704 6.5831 7.3211 8.0147 9.1370 9.4641 11.0706 12.2196 13.9500 705 17.9367 19.8797 22.5282 22.7057 706 707 occupation numbers 708 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 710 0.0000 0.0000 0.0000 0.0000 711 712 k = 0.2083 0.3608-0.0833 ( 2290 PWs) bands (ev): 713 714 -19.5491 -10.5276 -8.6456 -5.9162 3.3979 5.2135 6.3458 7.4731 715 7.8645 9.7048 10.3610 10.6314 12.3973 12.9979 15.9219 16.3211 716 16.9279 18.1963 18.3080 18.7937 717 718 occupation numbers 719 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 720 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 721 0.0000 0.0000 0.0000 0.0000 722 723 k = 0.2083 0.4571-0.0833 ( 2276 PWs) bands (ev): 724 725 -18.8070 -11.5903 -9.4215 -4.7655 2.0561 6.9864 8.0665 9.0532 726 9.5395 10.2197 10.9415 12.0074 13.1464 13.6223 15.0542 15.1550 727 16.2228 16.5799 17.3874 17.4684 728 729 occupation numbers 730 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 731 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 732 0.0000 0.0000 0.0000 0.0000 733 734 k = 0.2083 0.5533-0.0833 ( 2258 PWs) bands (ev): 735 736 -18.3506 -12.2165 -9.7455 -3.9655 1.1528 8.7439 9.1758 9.8953 737 10.8238 11.0690 11.8146 12.2280 12.3630 13.4177 13.4869 15.0982 738 15.1902 15.9827 16.5336 16.5790 739 740 occupation numbers 741 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 742 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 743 0.0000 0.0000 0.0000 0.0000 744 745 k = 0.2083 0.6495-0.0833 ( 2264 PWs) bands (ev): 746 747 -18.5166 -11.9919 -9.6390 -4.2671 1.4932 7.9411 8.8405 9.8506 748 9.8561 10.9276 11.2560 11.9520 13.4448 14.0271 14.0313 14.7942 749 15.0340 15.7918 17.0483 17.3356 750 751 occupation numbers 752 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 754 0.0000 0.0000 0.0000 0.0000 755 756 k = 0.2083-0.4090-0.0833 ( 2284 PWs) bands (ev): 757 758 -19.1664 -11.0837 -9.0914 -5.3340 2.7249 6.0619 7.1744 8.2420 759 8.7198 10.0061 10.7740 11.3368 12.7943 13.0089 15.9327 16.3316 760 16.9555 17.1230 17.5303 17.8061 761 762 occupation numbers 763 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 764 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 765 0.0000 0.0000 0.0000 0.0000 766 767 k = 0.2083-0.3127-0.0833 ( 2286 PWs) bands (ev): 768 769 -19.9227 -9.9648 -8.0984 -6.4675 3.9766 4.4563 5.6485 6.8204 770 7.0904 9.0799 9.8118 10.1770 11.9941 13.4018 15.6097 15.6781 771 16.9372 18.9907 19.0673 19.8701 772 773 occupation numbers 774 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 775 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 776 0.0000 0.0000 0.0000 0.0000 777 778 k = 0.2083-0.2165-0.0833 ( 2280 PWs) bands (ev): 779 780 -20.5665 -8.8734 -7.3977 -6.9500 3.2457 4.0354 4.9611 5.8531 781 6.3193 7.8131 8.8802 9.3654 11.8252 13.2565 13.9522 15.7814 782 16.9014 19.9021 19.9788 20.8138 783 784 occupation numbers 785 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 786 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 787 0.0000 0.0000 0.0000 0.0000 788 789 k = 0.2083-0.1203-0.0833 ( 2276 PWs) bands (ev): 790 791 -21.0068 -8.0178 -7.8486 -6.2030 2.4747 3.3814 4.4405 5.0781 792 6.6937 7.3549 8.5341 8.6907 11.5974 12.2988 12.7444 14.9145 793 17.9742 20.4162 20.6289 21.7719 794 795 occupation numbers 796 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 797 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 798 0.0000 0.0000 0.0000 0.0000 799 800 k = 0.2917 0.5052-0.0833 ( 2246 PWs) bands (ev): 801 802 -18.2740 -11.8653 -10.3811 -3.8456 1.2419 8.7095 8.9007 10.6077 803 10.8855 11.7171 11.8604 12.5620 14.1938 14.2338 14.5624 14.8655 804 14.9614 15.4266 15.5267 16.0972 805 806 occupation numbers 807 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 808 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 809 0.0000 0.0000 0.0000 0.0000 810 811 k = 0.2917 0.6014-0.0833 ( 2248 PWs) bands (ev): 812 813 -18.1464 -11.9192 -10.6192 -3.5920 1.0253 8.6091 9.7475 10.8484 814 11.7335 11.9741 12.7451 13.0877 13.2150 14.1170 14.1440 14.5030 815 14.6143 15.4540 15.5168 15.8936 816 817 occupation numbers 818 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 819 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 820 0.0000 0.0000 0.0000 0.0000 821 822 k = 0.2917 0.6976-0.0833 ( 2270 PWs) bands (ev): 823 824 -18.5087 -11.7700 -9.9686 -4.2651 1.6083 7.9245 8.6500 9.7085 825 10.4530 10.9251 11.1259 12.2331 13.8002 14.2210 14.7965 14.8270 826 15.7202 15.7742 16.3293 16.7815 827 828 occupation numbers 829 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 831 0.0000 0.0000 0.0000 0.0000 832 833 k = 0.2917-0.3608-0.0833 ( 2268 PWs) bands (ev): 834 835 -19.1342 -11.3327 -8.8050 -5.2778 2.5494 6.1245 7.2895 8.3633 836 8.6232 9.4087 10.9463 11.8374 12.9466 13.1589 15.3888 15.5712 837 16.4090 17.0831 17.2885 17.4146 838 839 occupation numbers 840 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 841 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 842 0.0000 0.0000 0.0000 0.0000 843 844 k = 0.2917-0.2646-0.0833 ( 2274 PWs) bands (ev): 845 846 -19.7706 -10.6349 -7.6447 -6.2386 3.5274 4.6967 5.9376 7.1054 847 7.1293 8.0157 10.1325 10.9112 13.3029 13.8188 15.7925 15.8670 848 16.1046 17.0722 17.7524 18.3822 849 850 occupation numbers 851 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 852 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 853 0.0000 0.0000 0.0000 0.0000 854 855 k = 0.2917-0.1684-0.0833 ( 2276 PWs) bands (ev): 856 857 -20.2702 -9.7510 -6.9760 -6.9504 3.7392 4.1495 5.1483 6.2683 858 6.3554 7.3473 9.3097 9.9994 13.5871 13.6613 14.2308 15.8173 859 16.7858 18.4206 18.7211 19.8253 860 861 occupation numbers 862 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 864 0.0000 0.0000 0.0000 0.0000 865 866 k = 0.3750 0.6495-0.0833 ( 2252 PWs) bands (ev): 867 868 -18.2167 -12.0714 -10.2628 -3.7291 1.0604 8.8428 9.4994 10.3208 869 11.5661 11.6773 12.0109 12.7868 13.0113 13.4353 13.5191 15.0198 870 15.5993 15.6099 16.0313 16.2862 871 872 occupation numbers 873 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 875 0.0000 0.0000 0.0000 0.0000 876 877 k = 0.3750 0.7457-0.0833 ( 2264 PWs) bands (ev): 878 879 -18.5371 -12.2671 -9.1661 -4.2880 1.3182 7.8267 9.1625 9.2160 880 10.1305 10.9134 11.4149 11.4463 12.5619 13.5794 13.6490 14.5400 881 14.7032 16.1627 16.8868 17.4541 882 883 occupation numbers 884 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 886 0.0000 0.0000 0.0000 0.0000 887 888 k = 0.3750-0.3127-0.0833 ( 2286 PWs) bands (ev): 889 890 -18.9955 -12.0626 -8.0958 -5.0376 1.8885 6.2219 7.7648 7.8510 891 8.9338 9.6081 11.5764 11.8139 12.9984 13.0379 13.8917 14.6932 892 15.3289 16.6254 17.2483 17.8913 893 894 occupation numbers 895 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 896 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 897 0.0000 0.0000 0.0000 0.0000 898 899 k = 0.3750-0.2165-0.0833 ( 2274 PWs) bands (ev): 900 901 -19.4413 -11.4594 -7.5122 -5.7276 2.7050 5.2278 6.6767 6.9903 902 7.8207 8.4561 10.8277 11.6725 13.1375 13.8919 15.0961 15.7587 903 15.9197 16.7457 16.9225 17.7301 904 905 occupation numbers 906 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 907 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 908 0.0000 0.0000 0.0000 0.0000 909 910 k = 0.4583 0.7939-0.0833 ( 2278 PWs) bands (ev): 911 912 -18.6312 -12.6283 -8.2613 -4.4190 1.0798 6.7365 9.1605 9.7398 913 9.8347 10.4133 11.0091 11.5768 11.8671 12.1268 13.2917 14.7269 914 14.8787 15.5812 16.3369 18.2647 915 916 occupation numbers 917 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 919 0.0000 0.0000 0.0000 0.0000 920 921 k = 0.4583-0.2646-0.0833 ( 2292 PWs) bands (ev): 922 923 -18.8022 -12.5586 -7.8225 -4.7047 1.2791 6.0896 8.1817 8.8260 924 9.8723 10.3716 10.7385 11.3972 12.2897 13.1080 13.1320 13.9592 925 15.0527 16.2634 16.9771 18.3836 926 927 occupation numbers 928 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 930 0.0000 0.0000 0.0000 0.0000 931 932 highest occupied, lowest unoccupied level (ev): -3.5920 1.0253 933 934! total energy = -25.55012148 Ry 935 Harris-Foulkes estimate = -25.55012148 Ry 936 estimated scf accuracy < 5.3E-09 Ry 937 938 The total energy is the sum of the following terms: 939 940 one-electron contribution = -157.06509599 Ry 941 hartree contribution = 80.06649025 Ry 942 xc contribution = -7.27153194 Ry 943 ewald contribution = 58.72001620 Ry 944 945 convergence has been achieved in 6 iterations 946 947 Forces acting on atoms (cartesian axes, Ry/au): 948 949 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 950 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 951 The non-local contrib. to forces 952 atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 953 atom 2 type 2 force = -0.00000000 0.00000000 0.00000000 954 The ionic contribution to forces 955 atom 1 type 1 force = -0.00000000 -0.00000104 -0.00000000 956 atom 2 type 2 force = 0.00000000 0.00000104 -0.00000000 957 The local contribution to forces 958 atom 1 type 1 force = 0.00000000 0.00000059 0.00000000 959 atom 2 type 2 force = -0.00000000 0.00000178 0.00000000 960 The core correction contribution to forces 961 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 962 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 963 The Hubbard contrib. to forces 964 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 965 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 966 The SCF correction term to forces 967 atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 968 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 969 970 Total force = 0.000000 Total SCF correction = 0.000000 971 972 973 Computing stress (Cartesian axis) and pressure 974 975 total stress (Ry/bohr**3) (kbar) P= -138.52 976 -0.00088752 0.00000000 0.00000000 -130.56 0.00 0.00 977 0.00000000 -0.00088752 0.00000000 0.00 -130.56 0.00 978 0.00000000 0.00000000 -0.00104977 0.00 0.00 -154.43 979 980 kinetic stress (kbar) 3295.75 -0.00 -0.00 981 -0.00 3295.75 -0.00 982 -0.00 -0.00 3563.60 983 984 local stress (kbar) -47143.95 0.00 -0.00 985 0.00 -47143.95 -0.00 986 -0.00 -0.00 44497.24 987 988 nonloc. stress (kbar) 937.51 0.00 -0.00 989 0.00 937.51 0.00 990 -0.00 0.00 870.95 991 992 hartree stress (kbar) 21589.03 -0.00 0.00 993 -0.00 21589.03 0.00 994 0.00 0.00 -21064.49 995 996 exc-cor stress (kbar) -619.14 0.00 0.00 997 0.00 -619.14 0.00 998 0.00 0.00 -619.14 999 1000 corecor stress (kbar) 0.00 0.00 0.00 1001 0.00 0.00 0.00 1002 0.00 0.00 0.00 1003 1004 ewald stress (kbar) 21810.24 -0.00 -0.00 1005 -0.00 21810.24 -0.00 1006 -0.00 -0.00 -27402.58 1007 1008 hubbard stress (kbar) 0.00 0.00 0.00 1009 0.00 0.00 0.00 1010 0.00 0.00 0.00 1011 1012 london stress (kbar) 0.00 0.00 0.00 1013 0.00 0.00 0.00 1014 0.00 0.00 0.00 1015 1016 XDM stress (kbar) 0.00 0.00 0.00 1017 0.00 0.00 0.00 1018 0.00 0.00 0.00 1019 1020 dft-nl stress (kbar) 0.00 0.00 0.00 1021 0.00 0.00 0.00 1022 0.00 0.00 0.00 1023 1024 TS-vdW stress (kbar) 0.00 0.00 0.00 1025 0.00 0.00 0.00 1026 0.00 0.00 0.00 1027 1028 1029 1030 Writing output data file bn.save 1031 1032 init_run : 0.77s CPU 1.11s WALL ( 1 calls) 1033 electrons : 15.29s CPU 18.00s WALL ( 1 calls) 1034 forces : 0.04s CPU 0.04s WALL ( 1 calls) 1035 stress : 0.08s CPU 0.08s WALL ( 1 calls) 1036 1037 Called by init_run: 1038 wfcinit : 0.69s CPU 0.85s WALL ( 1 calls) 1039 wfcinit:atom : 0.02s CPU 0.01s WALL ( 42 calls) 1040 wfcinit:wfcr : 0.63s CPU 0.80s WALL ( 42 calls) 1041 potinit : 0.02s CPU 0.04s WALL ( 1 calls) 1042 1043 Called by electrons: 1044 c_bands : 13.74s CPU 16.21s WALL ( 6 calls) 1045 sum_band : 1.51s CPU 1.66s WALL ( 6 calls) 1046 v_of_rho : 0.02s CPU 0.03s WALL ( 7 calls) 1047 v_h : 0.01s CPU 0.01s WALL ( 7 calls) 1048 v_xc : 0.01s CPU 0.02s WALL ( 7 calls) 1049 mix_rho : 0.02s CPU 0.01s WALL ( 6 calls) 1050 1051 Called by c_bands: 1052 init_us_2 : 0.05s CPU 0.05s WALL ( 630 calls) 1053 cegterg : 13.62s CPU 16.04s WALL ( 252 calls) 1054 1055 Called by sum_band: 1056 1057 Called by *egterg: 1058 h_psi : 8.29s CPU 9.69s WALL ( 1165 calls) 1059 g_psi : 0.05s CPU 0.06s WALL ( 871 calls) 1060 cdiaghg : 1.62s CPU 2.02s WALL ( 1123 calls) 1061 cegterg:over : 1.64s CPU 1.99s WALL ( 871 calls) 1062 cegterg:upda : 1.14s CPU 1.09s WALL ( 871 calls) 1063 cegterg:last : 0.56s CPU 0.63s WALL ( 294 calls) 1064 1065 Called by h_psi: 1066 h_psi:pot : 8.20s CPU 9.57s WALL ( 1165 calls) 1067 h_psi:calbec : 0.23s CPU 0.23s WALL ( 1165 calls) 1068 vloc_psi : 7.83s CPU 9.20s WALL ( 1165 calls) 1069 add_vuspsi : 0.14s CPU 0.13s WALL ( 1165 calls) 1070 1071 General routines 1072 calbec : 0.26s CPU 0.26s WALL ( 1375 calls) 1073 fft : 0.03s CPU 0.07s WALL ( 32 calls) 1074 fftw : 8.15s CPU 9.56s WALL ( 33836 calls) 1075 1076 Parallel routines 1077 fft_scatt_xy : 1.12s CPU 1.15s WALL ( 33868 calls) 1078 fft_scatt_yz : 2.31s CPU 3.30s WALL ( 33868 calls) 1079 1080 PWSCF : 16.25s CPU 19.87s WALL 1081 1082 1083 This run was terminated on: 11:42: 6 24Jan2018 1084 1085=------------------------------------------------------------------------------= 1086 JOB DONE. 1087=------------------------------------------------------------------------------= 1088