1 2 Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 8:43 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 Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S 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 76 38 13 841 301 62 34 Max 77 39 14 842 302 63 35 Sum 307 155 55 3367 1205 249 36 37 38 39 bravais-lattice index = 3 40 lattice parameter (alat) = 5.2170 a.u. 41 unit-cell volume = 70.9958 (a.u.)^3 42 number of atoms/cell = 1 43 number of atomic types = 1 44 number of electrons = 8.00 45 number of Kohn-Sham states= 16 46 kinetic-energy cutoff = 25.0000 Ry 47 charge density cutoff = 200.0000 Ry 48 convergence threshold = 1.0E-08 49 mixing beta = 0.2000 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)= 5.217000 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 0.500000 0.500000 ) 60 a(2) = ( -0.500000 0.500000 0.500000 ) 61 a(3) = ( -0.500000 -0.500000 0.500000 ) 62 63 reciprocal axes: (cart. coord. in units 2 pi/alat) 64 b(1) = ( 1.000000 0.000000 1.000000 ) 65 b(2) = ( -1.000000 1.000000 0.000000 ) 66 b(3) = ( 0.000000 -1.000000 1.000000 ) 67 68 69 PseudoPot. # 1 for Fe read from file: 70 /home/pietro/espresso-svn/pseudo/Fe.pz-nd-rrkjus.UPF 71 MD5 check sum: 2e083728ad07023434bc1cc596eb954d 72 Pseudo is Ultrasoft + core correction, Zval = 8.0 73 Generated by new atomic code, or converted to UPF format 74 Using radial grid of 957 points, 6 beta functions with: 75 l(1) = 0 76 l(2) = 0 77 l(3) = 1 78 l(4) = 1 79 l(5) = 2 80 l(6) = 2 81 Q(r) pseudized with 0 coefficients 82 83 84 atomic species valence mass pseudopotential 85 Fe 8.00 55.84700 Fe( 1.00) 86 87 4 Sym. Ops., with inversion, found 88 89 90 91 Cartesian axes 92 93 site n. atom positions (alat units) 94 1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 95 96 number of k points= 70 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 97 cart. coord. in units 2pi/alat 98 k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0135135 99 k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0135135 100 k( 3) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0135135 101 k( 4) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0135135 102 k( 5) = ( 0.0625000 0.0625000 0.5625000), wk = 0.0135135 103 k( 6) = ( 0.0625000 0.0625000 0.6875000), wk = 0.0135135 104 k( 7) = ( 0.0625000 0.0625000 0.8125000), wk = 0.0135135 105 k( 8) = ( 0.0625000 0.0625000 0.9375000), wk = 0.0405405 106 k( 9) = ( 0.0625000 0.1875000 0.1875000), wk = 0.0135135 107 k( 10) = ( 0.0625000 0.1875000 0.3125000), wk = 0.0135135 108 k( 11) = ( 0.0625000 0.1875000 0.4375000), wk = 0.0135135 109 k( 12) = ( 0.0625000 0.0625000 -0.0625000), wk = 0.0135135 110 k( 13) = ( 0.0625000 0.0625000 -0.1875000), wk = 0.0135135 111 k( 14) = ( 0.1875000 -0.0625000 0.0625000), wk = 0.0135135 112 k( 15) = ( 0.1875000 0.0625000 -0.0625000), wk = 0.0135135 113 k( 16) = ( -0.0625000 0.1875000 0.0625000), wk = 0.0135135 114 k( 17) = ( -0.0625000 -0.1875000 -0.0625000), wk = 0.0135135 115 k( 18) = ( 0.0625000 0.0625000 -0.3125000), wk = 0.0135135 116 k( 19) = ( 0.3125000 -0.0625000 0.0625000), wk = 0.0135135 117 k( 20) = ( 0.3125000 0.0625000 -0.0625000), wk = 0.0135135 118 k( 21) = ( -0.0625000 0.3125000 0.0625000), wk = 0.0135135 119 k( 22) = ( -0.0625000 -0.3125000 -0.0625000), wk = 0.0135135 120 k( 23) = ( 0.0625000 0.0625000 -0.4375000), wk = 0.0135135 121 k( 24) = ( 0.4375000 -0.0625000 0.0625000), wk = 0.0135135 122 k( 25) = ( 0.4375000 0.0625000 -0.0625000), wk = 0.0135135 123 k( 26) = ( -0.0625000 0.4375000 0.0625000), wk = 0.0135135 124 k( 27) = ( -0.0625000 -0.4375000 -0.0625000), wk = 0.0135135 125 k( 28) = ( 0.0625000 0.0625000 -0.5625000), wk = 0.0135135 126 k( 29) = ( 0.5625000 -0.0625000 0.0625000), wk = 0.0135135 127 k( 30) = ( 0.5625000 0.0625000 -0.0625000), wk = 0.0135135 128 k( 31) = ( -0.0625000 0.5625000 0.0625000), wk = 0.0135135 129 k( 32) = ( -0.0625000 -0.5625000 -0.0625000), wk = 0.0135135 130 k( 33) = ( 0.0625000 0.0625000 -0.6875000), wk = 0.0135135 131 k( 34) = ( 0.6875000 -0.0625000 0.0625000), wk = 0.0135135 132 k( 35) = ( 0.6875000 0.0625000 -0.0625000), wk = 0.0135135 133 k( 36) = ( -0.0625000 0.6875000 0.0625000), wk = 0.0135135 134 k( 37) = ( -0.0625000 -0.6875000 -0.0625000), wk = 0.0135135 135 k( 38) = ( 0.0625000 0.0625000 -0.8125000), wk = 0.0135135 136 k( 39) = ( 0.8125000 -0.0625000 0.0625000), wk = 0.0135135 137 k( 40) = ( 0.8125000 0.0625000 -0.0625000), wk = 0.0135135 138 k( 41) = ( -0.0625000 0.8125000 0.0625000), wk = 0.0135135 139 k( 42) = ( -0.0625000 -0.8125000 -0.0625000), wk = 0.0135135 140 k( 43) = ( 0.0625000 0.0625000 -0.9375000), wk = 0.0405405 141 k( 44) = ( 0.1875000 0.0625000 -0.1875000), wk = 0.0135135 142 k( 45) = ( -0.1875000 -0.0625000 -0.1875000), wk = 0.0135135 143 k( 46) = ( 0.1875000 -0.1875000 0.0625000), wk = 0.0135135 144 k( 47) = ( 0.1875000 0.1875000 -0.0625000), wk = 0.0135135 145 k( 48) = ( -0.0625000 0.1875000 0.1875000), wk = 0.0135135 146 k( 49) = ( 0.1875000 0.0625000 -0.3125000), wk = 0.0135135 147 k( 50) = ( -0.1875000 -0.0625000 -0.3125000), wk = 0.0135135 148 k( 51) = ( 0.3125000 -0.1875000 0.0625000), wk = 0.0135135 149 k( 52) = ( 0.3125000 0.1875000 -0.0625000), wk = 0.0135135 150 k( 53) = ( -0.0625000 0.3125000 0.1875000), wk = 0.0135135 151 k( 54) = ( -0.0625000 -0.3125000 -0.1875000), wk = 0.0135135 152 k( 55) = ( 0.1875000 0.3125000 0.0625000), wk = 0.0135135 153 k( 56) = ( 0.1875000 -0.3125000 -0.0625000), wk = 0.0135135 154 k( 57) = ( 0.3125000 0.0625000 0.1875000), wk = 0.0135135 155 k( 58) = ( 0.3125000 -0.0625000 -0.1875000), wk = 0.0135135 156 k( 59) = ( -0.0625000 -0.1875000 0.3125000), wk = 0.0135135 157 k( 60) = ( 0.1875000 0.0625000 -0.4375000), wk = 0.0135135 158 k( 61) = ( -0.1875000 -0.0625000 -0.4375000), wk = 0.0135135 159 k( 62) = ( 0.4375000 -0.1875000 0.0625000), wk = 0.0135135 160 k( 63) = ( 0.4375000 0.1875000 -0.0625000), wk = 0.0135135 161 k( 64) = ( -0.0625000 0.4375000 0.1875000), wk = 0.0135135 162 k( 65) = ( -0.0625000 -0.4375000 -0.1875000), wk = 0.0135135 163 k( 66) = ( 0.1875000 0.4375000 0.0625000), wk = 0.0135135 164 k( 67) = ( 0.1875000 -0.4375000 -0.0625000), wk = 0.0135135 165 k( 68) = ( 0.4375000 0.0625000 0.1875000), wk = 0.0135135 166 k( 69) = ( 0.4375000 -0.0625000 -0.1875000), wk = 0.0135135 167 k( 70) = ( -0.0625000 -0.1875000 0.4375000), wk = 0.0135135 168 169 Dense grid: 3367 G-vectors FFT dimensions: ( 24, 24, 24) 170 171 Smooth grid: 1205 G-vectors FFT dimensions: ( 15, 15, 15) 172 173 Estimated max dynamical RAM per process > 3.31Mb 174 175 Estimated total allocated dynamical RAM > 13.23Mb 176 Generating pointlists ... 177 new r_m : 0.3572 (alat units) 1.8637 (a.u.) for type 1 178 179 Check: negative/imaginary core charge= -0.000013 0.000000 180 181 Initial potential from superposition of free atoms 182 183 starting charge 7.99953, renormalised to 8.00000 184 constraint energy (Ryd) = 8.02202247 185 186 ============================================================================== 187 atom number 1 relative position : 0.0000 0.0000 0.0000 188 charge : 6.664635 189 magnetization : 3.319637 0.000000 0.290431 190 magnetization/charge: 0.498097 0.000000 0.043578 191 polar coord.: r, theta, phi [deg] : 3.332318 85.000000 0.000000 192 constrained moment : 0.498097 0.000000 0.043578 193 194 ============================================================================== 195 Starting wfc are 12 randomized atomic wfcs + 4 random wfc 196 197 total cpu time spent up to now is 0.4 secs 198 199 per-process dynamical memory: 9.1 Mb 200 201 Self-consistent Calculation 202 203 iteration # 1 ecut= 25.00 Ry beta=0.20 204 Davidson diagonalization with overlap 205 ethr = 1.00E-02, avg # of iterations = 4.3 206 constraint energy (Ryd) = 6.78538328 207 208 ============================================================================== 209 atom number 1 relative position : 0.0000 0.0000 0.0000 210 charge : 6.568732 211 magnetization : 3.093062 -0.000000 0.270610 212 magnetization/charge: 0.470877 -0.000000 0.041197 213 polar coord.: r, theta, phi [deg] : 3.104877 84.999956 -0.000000 214 constrained moment : 0.498097 0.000000 0.043578 215 216 ============================================================================== 217 218 total cpu time spent up to now is 1.3 secs 219 220 total energy = -55.70591065 Ry 221 Harris-Foulkes estimate = -55.76531089 Ry 222 estimated scf accuracy < 0.24776517 Ry 223 224 total magnetization = 2.35 -0.00 0.21 Bohr mag/cell 225 absolute magnetization = 2.36 Bohr mag/cell 226 lambda = 1.00 Ry 227 228 iteration # 2 ecut= 25.00 Ry beta=0.20 229 Davidson diagonalization with overlap 230 ethr = 3.10E-03, avg # of iterations = 1.0 231 constraint energy (Ryd) = 4.85616521 232 233 ============================================================================== 234 atom number 1 relative position : 0.0000 0.0000 0.0000 235 charge : 6.433605 236 magnetization : 2.693383 0.000000 0.235638 237 magnetization/charge: 0.418643 0.000000 0.036626 238 polar coord.: r, theta, phi [deg] : 2.703671 85.000058 0.000000 239 constrained moment : 0.498097 0.000000 0.043578 240 241 ============================================================================== 242 243 total cpu time spent up to now is 1.7 secs 244 245 total energy = -55.68120191 Ry 246 Harris-Foulkes estimate = -55.71643518 Ry 247 estimated scf accuracy < 0.08264816 Ry 248 249 total magnetization = 2.36 0.00 0.21 Bohr mag/cell 250 absolute magnetization = 2.37 Bohr mag/cell 251 lambda = 1.00 Ry 252 253 iteration # 3 ecut= 25.00 Ry beta=0.20 254 Davidson diagonalization with overlap 255 ethr = 1.03E-03, avg # of iterations = 2.1 256 constraint energy (Ryd) = 3.68484236 257 258 ============================================================================== 259 atom number 1 relative position : 0.0000 0.0000 0.0000 260 charge : 6.423341 261 magnetization : 2.410388 0.000000 0.210869 262 magnetization/charge: 0.375255 0.000000 0.032829 263 polar coord.: r, theta, phi [deg] : 2.419594 85.000300 0.000000 264 constrained moment : 0.498097 0.000000 0.043578 265 266 ============================================================================== 267 268 total cpu time spent up to now is 2.3 secs 269 270 total energy = -55.69773356 Ry 271 Harris-Foulkes estimate = -55.69838519 Ry 272 estimated scf accuracy < 0.00391096 Ry 273 274 total magnetization = 2.32 -0.00 0.20 Bohr mag/cell 275 absolute magnetization = 2.33 Bohr mag/cell 276 lambda = 1.00 Ry 277 278 iteration # 4 ecut= 25.00 Ry beta=0.20 279 Davidson diagonalization with overlap 280 ethr = 4.89E-05, avg # of iterations = 3.2 281 constraint energy (Ryd) = 2.12046888 282 283 ============================================================================== 284 atom number 1 relative position : 0.0000 0.0000 0.0000 285 charge : 6.374313 286 magnetization : 1.948741 -0.000000 0.170468 287 magnetization/charge: 0.305718 -0.000000 0.026743 288 polar coord.: r, theta, phi [deg] : 1.956183 85.000726 -0.000000 289 constrained moment : 0.498097 0.000000 0.043578 290 291 ============================================================================== 292 293 total cpu time spent up to now is 3.0 secs 294 295 total energy = -55.69207421 Ry 296 Harris-Foulkes estimate = -55.69902438 Ry 297 estimated scf accuracy < 0.00269368 Ry 298 299 total magnetization = 2.14 0.00 0.19 Bohr mag/cell 300 absolute magnetization = 2.15 Bohr mag/cell 301 lambda = 1.00 Ry 302 303 iteration # 5 ecut= 25.00 Ry beta=0.20 304 Davidson diagonalization with overlap 305 ethr = 3.37E-05, avg # of iterations = 2.2 306 constraint energy (Ryd) = 1.60745883 307 308 ============================================================================== 309 atom number 1 relative position : 0.0000 0.0000 0.0000 310 charge : 6.404181 311 magnetization : 1.761131 -0.000000 0.154052 312 magnetization/charge: 0.274997 -0.000000 0.024055 313 polar coord.: r, theta, phi [deg] : 1.767856 85.000867 -0.000000 314 constrained moment : 0.498097 0.000000 0.043578 315 316 ============================================================================== 317 318 total cpu time spent up to now is 3.6 secs 319 320 total energy = -55.69106057 Ry 321 Harris-Foulkes estimate = -55.69395948 Ry 322 estimated scf accuracy < 0.00165387 Ry 323 324 total magnetization = 1.93 -0.00 0.17 Bohr mag/cell 325 absolute magnetization = 1.94 Bohr mag/cell 326 lambda = 1.00 Ry 327 328 iteration # 6 ecut= 25.00 Ry beta=0.20 329 Davidson diagonalization with overlap 330 ethr = 2.07E-05, avg # of iterations = 2.0 331 constraint energy (Ryd) = 1.33774285 332 333 ============================================================================== 334 atom number 1 relative position : 0.0000 0.0000 0.0000 335 charge : 6.405775 336 magnetization : 1.650307 -0.000000 0.144357 337 magnetization/charge: 0.257628 -0.000000 0.022535 338 polar coord.: r, theta, phi [deg] : 1.656608 85.000914 -0.000000 339 constrained moment : 0.498097 0.000000 0.043578 340 341 ============================================================================== 342 343 total cpu time spent up to now is 4.3 secs 344 345 total energy = -55.69054653 Ry 346 Harris-Foulkes estimate = -55.69190536 Ry 347 estimated scf accuracy < 0.00021329 Ry 348 349 total magnetization = 1.77 -0.00 0.15 Bohr mag/cell 350 absolute magnetization = 1.78 Bohr mag/cell 351 lambda = 1.00 Ry 352 353 iteration # 7 ecut= 25.00 Ry beta=0.20 354 Davidson diagonalization with overlap 355 ethr = 2.67E-06, avg # of iterations = 2.9 356 constraint energy (Ryd) = 1.30499767 357 358 ============================================================================== 359 atom number 1 relative position : 0.0000 0.0000 0.0000 360 charge : 6.405611 361 magnetization : 1.636118 -0.000000 0.143116 362 magnetization/charge: 0.255419 -0.000000 0.022342 363 polar coord.: r, theta, phi [deg] : 1.642365 85.000911 -0.000000 364 constrained moment : 0.498097 0.000000 0.043578 365 366 ============================================================================== 367 368 total cpu time spent up to now is 5.1 secs 369 370 total energy = -55.69060207 Ry 371 Harris-Foulkes estimate = -55.69076105 Ry 372 estimated scf accuracy < 0.00007290 Ry 373 374 total magnetization = 1.69 -0.00 0.15 Bohr mag/cell 375 absolute magnetization = 1.70 Bohr mag/cell 376 lambda = 1.00 Ry 377 378 iteration # 8 ecut= 25.00 Ry beta=0.20 379 Davidson diagonalization with overlap 380 ethr = 9.11E-07, avg # of iterations = 1.0 381 constraint energy (Ryd) = 1.82229175 382 383 ============================================================================== 384 atom number 1 relative position : 0.0000 0.0000 0.0000 385 charge : 6.403152 386 magnetization : 1.842886 0.000000 0.161206 387 magnetization/charge: 0.287809 0.000000 0.025176 388 polar coord.: r, theta, phi [deg] : 1.849923 85.000793 0.000000 389 constrained moment : 0.498097 0.000000 0.043578 390 391 ============================================================================== 392 393 total cpu time spent up to now is 5.5 secs 394 395 total energy = -55.69252807 Ry 396 Harris-Foulkes estimate = -55.69060535 Ry 397 estimated scf accuracy < 0.00005970 Ry 398 399 total magnetization = 1.68 0.00 0.15 Bohr mag/cell 400 absolute magnetization = 1.69 Bohr mag/cell 401 lambda = 1.00 Ry 402 403 iteration # 9 ecut= 25.00 Ry beta=0.20 404 Davidson diagonalization with overlap 405 ethr = 7.46E-07, avg # of iterations = 2.3 406 constraint energy (Ryd) = 1.21645129 407 408 ============================================================================== 409 atom number 1 relative position : 0.0000 0.0000 0.0000 410 charge : 6.403599 411 magnetization : 1.596830 0.000000 0.139688 412 magnetization/charge: 0.249364 0.000000 0.021814 413 polar coord.: r, theta, phi [deg] : 1.602929 85.000577 0.000000 414 constrained moment : 0.498097 0.000000 0.043578 415 416 ============================================================================== 417 418 total cpu time spent up to now is 6.1 secs 419 420 total energy = -55.68945040 Ry 421 Harris-Foulkes estimate = -55.69299321 Ry 422 estimated scf accuracy < 0.00025370 Ry 423 424 total magnetization = 1.83 -0.00 0.16 Bohr mag/cell 425 absolute magnetization = 1.84 Bohr mag/cell 426 lambda = 1.00 Ry 427 428 iteration # 10 ecut= 25.00 Ry beta=0.20 429 Davidson diagonalization with overlap 430 ethr = 7.46E-07, avg # of iterations = 2.7 431 constraint energy (Ryd) = 1.25178063 432 433 ============================================================================== 434 atom number 1 relative position : 0.0000 0.0000 0.0000 435 charge : 6.403313 436 magnetization : 1.612671 0.000000 0.141078 437 magnetization/charge: 0.251849 0.000000 0.022032 438 polar coord.: r, theta, phi [deg] : 1.618830 85.000445 0.000000 439 constrained moment : 0.498097 0.000000 0.043578 440 441 ============================================================================== 442 443 total cpu time spent up to now is 6.8 secs 444 445 total energy = -55.69034399 Ry 446 Harris-Foulkes estimate = -55.69016131 Ry 447 estimated scf accuracy < 0.00000539 Ry 448 449 total magnetization = 1.65 0.00 0.14 Bohr mag/cell 450 absolute magnetization = 1.66 Bohr mag/cell 451 lambda = 1.00 Ry 452 453 iteration # 11 ecut= 25.00 Ry beta=0.20 454 Davidson diagonalization with overlap 455 ethr = 6.73E-08, avg # of iterations = 2.0 456 constraint energy (Ryd) = 1.24136707 457 458 ============================================================================== 459 atom number 1 relative position : 0.0000 0.0000 0.0000 460 charge : 6.403144 461 magnetization : 1.608024 0.000000 0.140680 462 magnetization/charge: 0.251130 0.000000 0.021970 463 polar coord.: r, theta, phi [deg] : 1.614167 85.000134 0.000000 464 constrained moment : 0.498097 0.000000 0.043578 465 466 ============================================================================== 467 468 total cpu time spent up to now is 7.3 secs 469 470 total energy = -55.69029529 Ry 471 Harris-Foulkes estimate = -55.69034721 Ry 472 estimated scf accuracy < 0.00000130 Ry 473 474 total magnetization = 1.66 -0.00 0.15 Bohr mag/cell 475 absolute magnetization = 1.67 Bohr mag/cell 476 lambda = 1.00 Ry 477 478 iteration # 12 ecut= 25.00 Ry beta=0.20 479 Davidson diagonalization with overlap 480 ethr = 1.62E-08, avg # of iterations = 1.9 481 constraint energy (Ryd) = 1.24176534 482 483 ============================================================================== 484 atom number 1 relative position : 0.0000 0.0000 0.0000 485 charge : 6.402998 486 magnetization : 1.608201 0.000000 0.140712 487 magnetization/charge: 0.251164 0.000000 0.021976 488 polar coord.: r, theta, phi [deg] : 1.614345 84.999571 0.000000 489 constrained moment : 0.498097 0.000000 0.043578 490 491 ============================================================================== 492 493 total cpu time spent up to now is 7.8 secs 494 495 total energy = -55.69029896 Ry 496 Harris-Foulkes estimate = -55.69029557 Ry 497 estimated scf accuracy < 0.00000054 Ry 498 499 total magnetization = 1.66 -0.00 0.14 Bohr mag/cell 500 absolute magnetization = 1.66 Bohr mag/cell 501 lambda = 1.00 Ry 502 503 iteration # 13 ecut= 25.00 Ry beta=0.20 504 Davidson diagonalization with overlap 505 ethr = 6.72E-09, avg # of iterations = 1.6 506 constraint energy (Ryd) = 1.24247528 507 508 ============================================================================== 509 atom number 1 relative position : 0.0000 0.0000 0.0000 510 charge : 6.402939 511 magnetization : 1.608518 0.000000 0.140740 512 magnetization/charge: 0.251216 0.000000 0.021981 513 polar coord.: r, theta, phi [deg] : 1.614664 84.999548 0.000000 514 constrained moment : 0.498097 0.000000 0.043578 515 516 ============================================================================== 517 518 total cpu time spent up to now is 8.3 secs 519 520 total energy = -55.69030350 Ry 521 Harris-Foulkes estimate = -55.69029903 Ry 522 estimated scf accuracy < 0.00000006 Ry 523 524 total magnetization = 1.66 0.00 0.14 Bohr mag/cell 525 absolute magnetization = 1.66 Bohr mag/cell 526 lambda = 1.00 Ry 527 528 iteration # 14 ecut= 25.00 Ry beta=0.20 529 Davidson diagonalization with overlap 530 ethr = 6.94E-10, avg # of iterations = 3.7 531 constraint energy (Ryd) = 1.24162610 532 533 ============================================================================== 534 atom number 1 relative position : 0.0000 0.0000 0.0000 535 charge : 6.402924 536 magnetization : 1.608139 0.000000 0.140707 537 magnetization/charge: 0.251157 0.000000 0.021975 538 polar coord.: r, theta, phi [deg] : 1.614283 84.999541 0.000000 539 constrained moment : 0.498097 0.000000 0.043578 540 541 ============================================================================== 542 543 total cpu time spent up to now is 9.1 secs 544 545 total energy = -55.69029967 Ry 546 Harris-Foulkes estimate = -55.69030352 Ry 547 estimated scf accuracy < 0.00000002 Ry 548 549 total magnetization = 1.66 0.00 0.14 Bohr mag/cell 550 absolute magnetization = 1.66 Bohr mag/cell 551 lambda = 1.00 Ry 552 553 iteration # 15 ecut= 25.00 Ry beta=0.20 554 Davidson diagonalization with overlap 555 ethr = 2.16E-10, avg # of iterations = 1.3 556 constraint energy (Ryd) = 1.24155888 557 558 ============================================================================== 559 atom number 1 relative position : 0.0000 0.0000 0.0000 560 charge : 6.402928 561 magnetization : 1.608108 -0.000000 0.140708 562 magnetization/charge: 0.251152 -0.000000 0.021976 563 polar coord.: r, theta, phi [deg] : 1.614253 84.999414 -0.000000 564 constrained moment : 0.498097 0.000000 0.043578 565 566 ============================================================================== 567 568 total cpu time spent up to now is 9.6 secs 569 570 total energy = -55.69029967 Ry 571 Harris-Foulkes estimate = -55.69029967 Ry 572 estimated scf accuracy < 0.00000002 Ry 573 574 total magnetization = 1.66 -0.00 0.14 Bohr mag/cell 575 absolute magnetization = 1.66 Bohr mag/cell 576 lambda = 1.00 Ry 577 578 iteration # 16 ecut= 25.00 Ry beta=0.20 579 Davidson diagonalization with overlap 580 ethr = 1.98E-10, avg # of iterations = 2.0 581 constraint energy (Ryd) = 1.24108111 582 583 ============================================================================== 584 atom number 1 relative position : 0.0000 0.0000 0.0000 585 charge : 6.402925 586 magnetization : 1.607895 -0.000000 0.140688 587 magnetization/charge: 0.251119 -0.000000 0.021972 588 polar coord.: r, theta, phi [deg] : 1.614038 84.999470 -0.000000 589 constrained moment : 0.498097 0.000000 0.043578 590 591 ============================================================================== 592 593 total cpu time spent up to now is 10.1 secs 594 595 End of self-consistent calculation 596 597 k = 0.0625 0.0625 0.0625 ( 141 PWs) bands (ev): 598 599 5.9510 6.1972 12.2413 12.2413 12.4714 13.4421 13.4421 13.6875 600 13.8576 13.8576 15.3274 15.3275 38.9718 38.9718 39.2158 39.2159 601 602 k = 0.0625 0.0625 0.1875 ( 148 PWs) bands (ev): 603 604 6.6174 6.8683 12.1404 12.2145 12.7716 13.3257 13.4024 13.5627 605 13.9994 14.0015 14.9922 15.4841 36.4897 36.8593 38.1007 38.4419 606 607 k = 0.0625 0.0625 0.3125 ( 152 PWs) bands (ev): 608 609 7.8217 8.0977 12.1700 12.1750 13.0705 13.1924 13.3362 13.3496 610 14.2597 14.4241 14.4433 15.7463 34.1129 34.5978 35.7762 36.2007 611 612 k = 0.0625 0.0625 0.4375 ( 156 PWs) bands (ev): 613 614 9.2170 9.5968 11.8747 12.3826 12.8122 13.0636 13.5382 13.6899 615 14.0547 14.7943 14.9746 16.1783 32.0176 32.5961 33.0368 33.5001 616 617 k = 0.0625 0.0625 0.5625 ( 148 PWs) bands (ev): 618 619 10.1574 10.7923 11.1711 12.3182 12.7384 13.1210 13.9142 14.1904 620 14.3296 15.5116 16.1738 17.2487 29.9418 30.4398 30.5393 30.9216 621 622 k = 0.0625 0.0625 0.6875 ( 146 PWs) bands (ev): 623 624 10.2588 10.4557 11.1471 11.5431 13.2765 13.7331 14.4775 14.6512 625 14.9692 16.0013 18.6646 19.4166 27.7949 28.0894 28.3349 28.5483 626 627 k = 0.0625 0.0625 0.8125 ( 144 PWs) bands (ev): 628 629 9.9076 9.9098 10.9042 10.9506 13.9975 14.4611 14.9656 15.2532 630 15.7630 16.3401 21.8272 22.3670 25.8986 26.1775 26.3468 26.5740 631 632 k = 0.0625 0.0625 0.9375 ( 143 PWs) bands (ev): 633 634 9.6136 9.6136 10.6339 10.6339 14.6565 15.0053 15.0053 15.9870 635 16.3806 16.3806 24.7321 24.7321 25.0941 25.0941 25.1260 25.4523 636 637 k = 0.0625 0.1875 0.1875 ( 151 PWs) bands (ev): 638 639 7.2340 7.4960 11.8722 12.0998 13.0368 13.2484 13.2568 13.6599 640 13.9229 14.4998 15.0934 15.4001 34.2314 34.6953 36.9586 37.2925 641 642 k = 0.0625 0.1875 0.3125 ( 152 PWs) bands (ev): 643 644 8.3002 8.6126 11.7210 12.0349 12.8653 13.1322 13.4609 13.8072 645 14.1463 14.8491 15.0884 15.6254 31.4686 32.0119 35.1675 35.5462 646 647 k = 0.0625 0.1875 0.4375 ( 153 PWs) bands (ev): 648 649 9.4219 9.8942 11.6836 11.9896 12.7955 13.0638 13.3325 14.2464 650 14.6417 14.8734 15.6028 16.1894 28.9406 29.5447 32.8941 33.3461 651 652 k = 0.0625 0.0625-0.0625 ( 141 PWs) bands (ev): 653 654 5.9510 6.1972 12.2413 12.2413 12.4714 13.4421 13.4421 13.6875 655 13.8576 13.8576 15.3275 15.3275 38.9718 38.9718 39.2159 39.2159 656 657 k = 0.0625 0.0625-0.1875 ( 148 PWs) bands (ev): 658 659 6.6174 6.8683 12.1404 12.2145 12.7716 13.3257 13.4024 13.5627 660 13.9994 14.0015 14.9922 15.4841 36.4897 36.8593 38.1007 38.4419 661 662 k = 0.1875-0.0625 0.0625 ( 148 PWs) bands (ev): 663 664 6.6174 6.8683 12.1404 12.2145 12.7716 13.3257 13.4024 13.5627 665 13.9994 14.0015 14.9922 15.4841 36.4897 36.8593 38.1007 38.4419 666 667 k = 0.1875 0.0625-0.0625 ( 148 PWs) bands (ev): 668 669 6.6174 6.8683 12.1404 12.2145 12.7716 13.3257 13.4024 13.5627 670 13.9994 14.0015 14.9922 15.4841 36.4897 36.8593 38.1007 38.4419 671 672 k =-0.0625 0.1875 0.0625 ( 148 PWs) bands (ev): 673 674 6.6174 6.8683 12.1404 12.2145 12.7716 13.3257 13.4024 13.5627 675 13.9994 14.0015 14.9922 15.4841 36.4897 36.8593 38.1007 38.4419 676 677 k =-0.0625-0.1875-0.0625 ( 148 PWs) bands (ev): 678 679 6.6174 6.8683 12.1404 12.2145 12.7716 13.3257 13.4024 13.5627 680 13.9994 14.0015 14.9922 15.4841 36.4897 36.8593 38.1007 38.4419 681 682 k = 0.0625 0.0625-0.3125 ( 152 PWs) bands (ev): 683 684 7.8217 8.0977 12.1700 12.1750 13.0705 13.1924 13.3362 13.3496 685 14.2597 14.4241 14.4433 15.7463 34.1129 34.5978 35.7762 36.2007 686 687 k = 0.3125-0.0625 0.0625 ( 152 PWs) bands (ev): 688 689 7.8217 8.0977 12.1700 12.1750 13.0705 13.1924 13.3362 13.3496 690 14.2597 14.4241 14.4433 15.7463 34.1129 34.5978 35.7762 36.2007 691 692 k = 0.3125 0.0625-0.0625 ( 152 PWs) bands (ev): 693 694 7.8217 8.0977 12.1700 12.1750 13.0705 13.1924 13.3362 13.3496 695 14.2597 14.4241 14.4433 15.7463 34.1129 34.5978 35.7762 36.2007 696 697 k =-0.0625 0.3125 0.0625 ( 152 PWs) bands (ev): 698 699 7.8217 8.0977 12.1700 12.1750 13.0705 13.1924 13.3362 13.3496 700 14.2597 14.4241 14.4433 15.7463 34.1129 34.5978 35.7762 36.2007 701 702 k =-0.0625-0.3125-0.0625 ( 152 PWs) bands (ev): 703 704 7.8217 8.0977 12.1700 12.1750 13.0705 13.1924 13.3362 13.3496 705 14.2597 14.4241 14.4433 15.7463 34.1129 34.5978 35.7762 36.2007 706 707 k = 0.0625 0.0625-0.4375 ( 156 PWs) bands (ev): 708 709 9.2170 9.5968 11.8747 12.3826 12.8122 13.0636 13.5382 13.6899 710 14.0547 14.7943 14.9746 16.1783 32.0176 32.5961 33.0368 33.5001 711 712 k = 0.4375-0.0625 0.0625 ( 156 PWs) bands (ev): 713 714 9.2170 9.5968 11.8747 12.3826 12.8122 13.0636 13.5382 13.6899 715 14.0547 14.7943 14.9746 16.1783 32.0176 32.5961 33.0368 33.5001 716 717 k = 0.4375 0.0625-0.0625 ( 156 PWs) bands (ev): 718 719 9.2170 9.5968 11.8747 12.3826 12.8122 13.0636 13.5382 13.6899 720 14.0547 14.7943 14.9746 16.1783 32.0176 32.5961 33.0369 33.5001 721 722 k =-0.0625 0.4375 0.0625 ( 156 PWs) bands (ev): 723 724 9.2170 9.5968 11.8747 12.3826 12.8122 13.0636 13.5382 13.6899 725 14.0547 14.7943 14.9746 16.1783 32.0176 32.5961 33.0368 33.5001 726 727 k =-0.0625-0.4375-0.0625 ( 156 PWs) bands (ev): 728 729 9.2170 9.5968 11.8747 12.3826 12.8122 13.0636 13.5382 13.6899 730 14.0547 14.7943 14.9746 16.1783 32.0176 32.5961 33.0369 33.5001 731 732 k = 0.0625 0.0625-0.5625 ( 148 PWs) bands (ev): 733 734 10.1574 10.7923 11.1711 12.3182 12.7384 13.1210 13.9143 14.1904 735 14.3296 15.5116 16.1738 17.2487 29.9418 30.4398 30.5393 30.9216 736 737 k = 0.5625-0.0625 0.0625 ( 148 PWs) bands (ev): 738 739 10.1574 10.7923 11.1711 12.3182 12.7384 13.1210 13.9142 14.1904 740 14.3296 15.5116 16.1738 17.2487 29.9418 30.4398 30.5393 30.9216 741 742 k = 0.5625 0.0625-0.0625 ( 148 PWs) bands (ev): 743 744 10.1574 10.7923 11.1711 12.3182 12.7384 13.1210 13.9143 14.1904 745 14.3296 15.5116 16.1738 17.2487 29.9418 30.4398 30.5393 30.9216 746 747 k =-0.0625 0.5625 0.0625 ( 148 PWs) bands (ev): 748 749 10.1574 10.7923 11.1711 12.3182 12.7384 13.1210 13.9142 14.1904 750 14.3296 15.5116 16.1738 17.2487 29.9418 30.4398 30.5393 30.9216 751 752 k =-0.0625-0.5625-0.0625 ( 148 PWs) bands (ev): 753 754 10.1574 10.7923 11.1711 12.3182 12.7384 13.1210 13.9143 14.1904 755 14.3296 15.5116 16.1738 17.2487 29.9418 30.4398 30.5393 30.9216 756 757 k = 0.0625 0.0625-0.6875 ( 146 PWs) bands (ev): 758 759 10.2588 10.4557 11.1471 11.5431 13.2765 13.7331 14.4775 14.6512 760 14.9692 16.0013 18.6646 19.4166 27.7949 28.0894 28.3349 28.5483 761 762 k = 0.6875-0.0625 0.0625 ( 146 PWs) bands (ev): 763 764 10.2588 10.4557 11.1471 11.5431 13.2765 13.7331 14.4775 14.6512 765 14.9692 16.0013 18.6646 19.4166 27.7949 28.0894 28.3349 28.5483 766 767 k = 0.6875 0.0625-0.0625 ( 146 PWs) bands (ev): 768 769 10.2588 10.4557 11.1471 11.5431 13.2765 13.7331 14.4775 14.6512 770 14.9692 16.0013 18.6646 19.4166 27.7949 28.0894 28.3349 28.5483 771 772 k =-0.0625 0.6875 0.0625 ( 146 PWs) bands (ev): 773 774 10.2587 10.4557 11.1471 11.5431 13.2765 13.7331 14.4775 14.6512 775 14.9692 16.0013 18.6646 19.4166 27.7949 28.0894 28.3349 28.5483 776 777 k =-0.0625-0.6875-0.0625 ( 146 PWs) bands (ev): 778 779 10.2587 10.4557 11.1471 11.5431 13.2765 13.7331 14.4775 14.6512 780 14.9692 16.0013 18.6646 19.4166 27.7949 28.0894 28.3349 28.5483 781 782 k = 0.0625 0.0625-0.8125 ( 144 PWs) bands (ev): 783 784 9.9076 9.9098 10.9042 10.9506 13.9975 14.4611 14.9656 15.2532 785 15.7630 16.3401 21.8272 22.3670 25.8986 26.1775 26.3468 26.5740 786 787 k = 0.8125-0.0625 0.0625 ( 144 PWs) bands (ev): 788 789 9.9076 9.9098 10.9042 10.9506 13.9975 14.4611 14.9656 15.2532 790 15.7630 16.3401 21.8272 22.3670 25.8986 26.1775 26.3468 26.5740 791 792 k = 0.8125 0.0625-0.0625 ( 144 PWs) bands (ev): 793 794 9.9076 9.9098 10.9042 10.9506 13.9975 14.4611 14.9656 15.2532 795 15.7630 16.3401 21.8272 22.3670 25.8986 26.1775 26.3468 26.5740 796 797 k =-0.0625 0.8125 0.0625 ( 144 PWs) bands (ev): 798 799 9.9076 9.9098 10.9042 10.9506 13.9975 14.4611 14.9656 15.2532 800 15.7630 16.3401 21.8272 22.3670 25.8986 26.1775 26.3468 26.5740 801 802 k =-0.0625-0.8125-0.0625 ( 144 PWs) bands (ev): 803 804 9.9076 9.9098 10.9042 10.9506 13.9975 14.4611 14.9656 15.2532 805 15.7630 16.3401 21.8272 22.3670 25.8986 26.1775 26.3468 26.5740 806 807 k = 0.0625 0.0625-0.9375 ( 143 PWs) bands (ev): 808 809 9.6136 9.6136 10.6339 10.6339 14.6565 15.0053 15.0053 15.9870 810 16.3806 16.3806 24.7321 24.7321 25.0941 25.0941 25.1260 25.4523 811 812 k = 0.1875 0.0625-0.1875 ( 151 PWs) bands (ev): 813 814 7.2340 7.4960 11.8722 12.0998 13.0368 13.2484 13.2568 13.6599 815 13.9229 14.4998 15.0934 15.4001 34.2314 34.6953 36.9586 37.2925 816 817 k =-0.1875-0.0625-0.1875 ( 151 PWs) bands (ev): 818 819 7.2340 7.4960 11.8722 12.0998 13.0368 13.2484 13.2568 13.6599 820 13.9229 14.4998 15.0934 15.4001 34.2314 34.6953 36.9586 37.2925 821 822 k = 0.1875-0.1875 0.0625 ( 151 PWs) bands (ev): 823 824 7.2340 7.4960 11.8722 12.0998 13.0368 13.2484 13.2568 13.6599 825 13.9229 14.4998 15.0934 15.4001 34.2314 34.6953 36.9586 37.2925 826 827 k = 0.1875 0.1875-0.0625 ( 151 PWs) bands (ev): 828 829 7.2340 7.4960 11.8722 12.0998 13.0368 13.2484 13.2568 13.6599 830 13.9229 14.4998 15.0934 15.4001 34.2314 34.6953 36.9586 37.2925 831 832 k =-0.0625 0.1875 0.1875 ( 151 PWs) bands (ev): 833 834 7.2340 7.4960 11.8722 12.0998 13.0368 13.2484 13.2568 13.6599 835 13.9229 14.4998 15.0934 15.4001 34.2314 34.6953 36.9586 37.2925 836 837 k = 0.1875 0.0625-0.3125 ( 152 PWs) bands (ev): 838 839 8.3002 8.6126 11.7210 12.0349 12.8653 13.1322 13.4609 13.8072 840 14.1463 14.8491 15.0884 15.6254 31.4686 32.0119 35.1675 35.5462 841 842 k =-0.1875-0.0625-0.3125 ( 152 PWs) bands (ev): 843 844 8.3002 8.6126 11.7210 12.0349 12.8653 13.1322 13.4609 13.8072 845 14.1463 14.8491 15.0884 15.6254 31.4686 32.0119 35.1675 35.5462 846 847 k = 0.3125-0.1875 0.0625 ( 152 PWs) bands (ev): 848 849 8.3002 8.6126 11.7210 12.0349 12.8653 13.1322 13.4609 13.8072 850 14.1463 14.8491 15.0884 15.6254 31.4686 32.0119 35.1675 35.5462 851 852 k = 0.3125 0.1875-0.0625 ( 152 PWs) bands (ev): 853 854 8.3002 8.6126 11.7210 12.0349 12.8653 13.1322 13.4609 13.8072 855 14.1463 14.8491 15.0884 15.6254 31.4686 32.0119 35.1675 35.5462 856 857 k =-0.0625 0.3125 0.1875 ( 152 PWs) bands (ev): 858 859 8.3002 8.6126 11.7210 12.0349 12.8653 13.1322 13.4609 13.8072 860 14.1462 14.8491 15.0884 15.6254 31.4686 32.0119 35.1675 35.5462 861 862 k =-0.0625-0.3125-0.1875 ( 152 PWs) bands (ev): 863 864 8.3002 8.6126 11.7210 12.0349 12.8653 13.1322 13.4609 13.8072 865 14.1462 14.8491 15.0884 15.6254 31.4686 32.0119 35.1675 35.5462 866 867 k = 0.1875 0.3125 0.0625 ( 152 PWs) bands (ev): 868 869 8.3002 8.6126 11.7210 12.0349 12.8653 13.1322 13.4609 13.8072 870 14.1462 14.8491 15.0884 15.6254 31.4686 32.0119 35.1675 35.5462 871 872 k = 0.1875-0.3125-0.0625 ( 152 PWs) bands (ev): 873 874 8.3002 8.6126 11.7210 12.0349 12.8653 13.1322 13.4609 13.8072 875 14.1462 14.8491 15.0884 15.6254 31.4686 32.0119 35.1675 35.5462 876 877 k = 0.3125 0.0625 0.1875 ( 152 PWs) bands (ev): 878 879 8.3002 8.6126 11.7210 12.0349 12.8653 13.1322 13.4609 13.8072 880 14.1463 14.8491 15.0884 15.6254 31.4686 32.0119 35.1675 35.5462 881 882 k = 0.3125-0.0625-0.1875 ( 152 PWs) bands (ev): 883 884 8.3002 8.6126 11.7210 12.0349 12.8653 13.1322 13.4609 13.8072 885 14.1463 14.8491 15.0884 15.6254 31.4686 32.0119 35.1675 35.5462 886 887 k =-0.0625-0.1875 0.3125 ( 152 PWs) bands (ev): 888 889 8.3002 8.6126 11.7210 12.0349 12.8653 13.1322 13.4609 13.8072 890 14.1463 14.8491 15.0884 15.6254 31.4686 32.0119 35.1675 35.5462 891 892 k = 0.1875 0.0625-0.4375 ( 153 PWs) bands (ev): 893 894 9.4219 9.8942 11.6836 11.9896 12.7955 13.0638 13.3325 14.2464 895 14.6417 14.8734 15.6028 16.1894 28.9406 29.5447 32.8941 33.3461 896 897 k =-0.1875-0.0625-0.4375 ( 153 PWs) bands (ev): 898 899 9.4219 9.8942 11.6836 11.9896 12.7955 13.0638 13.3325 14.2464 900 14.6417 14.8734 15.6028 16.1894 28.9406 29.5447 32.8941 33.3461 901 902 k = 0.4375-0.1875 0.0625 ( 153 PWs) bands (ev): 903 904 9.4219 9.8942 11.6836 11.9896 12.7955 13.0638 13.3325 14.2464 905 14.6417 14.8734 15.6028 16.1894 28.9406 29.5447 32.8941 33.3461 906 907 k = 0.4375 0.1875-0.0625 ( 153 PWs) bands (ev): 908 909 9.4219 9.8942 11.6836 11.9896 12.7955 13.0638 13.3325 14.2464 910 14.6417 14.8734 15.6028 16.1894 28.9406 29.5447 32.8941 33.3461 911 912 k =-0.0625 0.4375 0.1875 ( 153 PWs) bands (ev): 913 914 9.4219 9.8942 11.6836 11.9896 12.7955 13.0638 13.3325 14.2464 915 14.6417 14.8734 15.6028 16.1893 28.9406 29.5447 32.8941 33.3461 916 917 k =-0.0625-0.4375-0.1875 ( 153 PWs) bands (ev): 918 919 9.4219 9.8942 11.6836 11.9896 12.7955 13.0638 13.3325 14.2464 920 14.6417 14.8734 15.6028 16.1893 28.9406 29.5447 32.8941 33.3461 921 922 k = 0.1875 0.4375 0.0625 ( 153 PWs) bands (ev): 923 924 9.4219 9.8942 11.6836 11.9896 12.7955 13.0638 13.3325 14.2464 925 14.6417 14.8734 15.6028 16.1893 28.9406 29.5447 32.8941 33.3461 926 927 k = 0.1875-0.4375-0.0625 ( 153 PWs) bands (ev): 928 929 9.4219 9.8942 11.6836 11.9896 12.7955 13.0638 13.3325 14.2464 930 14.6417 14.8734 15.6028 16.1894 28.9406 29.5447 32.8941 33.3461 931 932 k = 0.4375 0.0625 0.1875 ( 153 PWs) bands (ev): 933 934 9.4219 9.8942 11.6836 11.9896 12.7955 13.0638 13.3325 14.2464 935 14.6417 14.8734 15.6028 16.1894 28.9406 29.5447 32.8941 33.3461 936 937 k = 0.4375-0.0625-0.1875 ( 153 PWs) bands (ev): 938 939 9.4219 9.8942 11.6836 11.9896 12.7955 13.0638 13.3325 14.2464 940 14.6417 14.8734 15.6028 16.1894 28.9406 29.5447 32.8941 33.3461 941 942 k =-0.0625-0.1875 0.4375 ( 153 PWs) bands (ev): 943 944 9.4219 9.8942 11.6836 11.9896 12.7955 13.0638 13.3325 14.2464 945 14.6417 14.8734 15.6028 16.1894 28.9406 29.5447 32.8941 33.3461 946 947 the Fermi energy is 14.3665 ev 948 949! total energy = -55.69029781 Ry 950 Harris-Foulkes estimate = -55.69029968 Ry 951 estimated scf accuracy < 2.5E-10 Ry 952 953 The total energy is the sum of the following terms: 954 955 one-electron contribution = 8.87166624 Ry 956 hartree contribution = 6.00669751 Ry 957 xc contribution = -25.92664325 Ry 958 ewald contribution = -44.64461207 Ry 959 smearing contrib. (-TS) = 0.00259376 Ry 960 961 total magnetization = 1.66 -0.00 0.14 Bohr mag/cell 962 absolute magnetization = 1.66 Bohr mag/cell 963 lambda = 1.00 Ry 964 965 convergence has been achieved in 16 iterations 966 967 Writing output data file fe.save 968 969 init_run : 0.26s CPU 0.30s WALL ( 1 calls) 970 electrons : 8.62s CPU 9.76s WALL ( 1 calls) 971 972 Called by init_run: 973 wfcinit : 0.14s CPU 0.14s WALL ( 1 calls) 974 potinit : 0.01s CPU 0.01s WALL ( 1 calls) 975 976 Called by electrons: 977 c_bands : 7.33s CPU 8.33s WALL ( 16 calls) 978 sum_band : 1.13s CPU 1.23s WALL ( 16 calls) 979 v_of_rho : 0.05s CPU 0.05s WALL ( 17 calls) 980 newd : 0.08s CPU 0.10s WALL ( 17 calls) 981 mix_rho : 0.01s CPU 0.02s WALL ( 16 calls) 982 983 Called by c_bands: 984 init_us_2 : 0.05s CPU 0.07s WALL ( 2310 calls) 985 cegterg : 7.16s CPU 8.10s WALL ( 1120 calls) 986 987 Called by sum_band: 988 sum_band:bec : 0.07s CPU 0.10s WALL ( 1120 calls) 989 addusdens : 0.21s CPU 0.22s WALL ( 16 calls) 990 991 Called by *egterg: 992 h_psi : 3.52s CPU 3.84s WALL ( 3733 calls) 993 s_psi : 0.18s CPU 0.29s WALL ( 3733 calls) 994 g_psi : 0.01s CPU 0.01s WALL ( 2543 calls) 995 cdiaghg : 2.25s CPU 2.48s WALL ( 3663 calls) 996 997 Called by h_psi: 998 h_psi:pot : 3.50s CPU 3.82s WALL ( 3733 calls) 999 h_psi:calbec : 0.28s CPU 0.34s WALL ( 3733 calls) 1000 vloc_psi : 2.90s CPU 3.15s WALL ( 3733 calls) 1001 add_vuspsi : 0.31s CPU 0.32s WALL ( 3733 calls) 1002 1003 General routines 1004 calbec : 0.38s CPU 0.45s WALL ( 4853 calls) 1005 fft : 0.06s CPU 0.07s WALL ( 539 calls) 1006 ffts : 0.01s CPU 0.01s WALL ( 132 calls) 1007 fftw : 2.46s CPU 2.73s WALL ( 209360 calls) 1008 interpolate : 0.02s CPU 0.02s WALL ( 132 calls) 1009 davcio : 0.00s CPU 0.00s WALL ( 70 calls) 1010 1011 Parallel routines 1012 fft_scatter : 1.07s CPU 1.23s WALL ( 210031 calls) 1013 1014 PWSCF : 9.10s CPU 10.29s WALL 1015 1016 1017 This run was terminated on: 15: 8:53 6Dec2016 1018 1019=------------------------------------------------------------------------------= 1020 JOB DONE. 1021=------------------------------------------------------------------------------= 1022