1 2 Program PWSCF v.6.5 starts on 8Jul2020 at 10:45: 5 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 Fft bands division: nmany = 1 17 Reading input from lda+U_force_stress_ortho.in 18 19 Current dimensions of program PWSCF are: 20 Max number of different atomic species (ntypx) = 10 21 Max number of k-points (npk) = 40000 22 Max angular momentum in pseudopotentials (lmaxx) = 3 23 Message from routine volume: 24 axis vectors are left-handed 25 file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized 26 file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized 27 file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized 28 29 Subspace diagonalization in iterative solution of the eigenvalue problem: 30 a serial algorithm will be used 31 32 Message from routine setup: 33 using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead 34 35 Parallelization info 36 -------------------- 37 sticks: dense smooth PW G-vecs: dense smooth PW 38 Min 265 134 40 4313 1527 268 39 Max 266 135 41 4315 1528 271 40 Sum 1061 539 163 17255 6111 1081 41 42 43 44 bravais-lattice index = 0 45 lattice parameter (alat) = 8.1900 a.u. 46 unit-cell volume = 274.6766 (a.u.)^3 47 number of atoms/cell = 4 48 number of atomic types = 3 49 number of electrons = 28.00 50 number of Kohn-Sham states= 20 51 kinetic-energy cutoff = 30.0000 Ry 52 charge density cutoff = 240.0000 Ry 53 convergence threshold = 1.0E-09 54 mixing beta = 0.2000 55 number of iterations used = 8 plain mixing 56 Exchange-correlation= SLA PZ NOGX NOGC 57 ( 1 1 0 0 0 0 0) 58 59 celldm(1)= 8.190000 celldm(2)= 0.000000 celldm(3)= 0.000000 60 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 61 62 crystal axes: (cart. coord. in units of alat) 63 a(1) = ( 0.500000 0.500000 1.000000 ) 64 a(2) = ( 0.500000 1.000000 0.500000 ) 65 a(3) = ( 1.000000 0.500000 0.500000 ) 66 67 reciprocal axes: (cart. coord. in units 2 pi/alat) 68 b(1) = ( -0.500000 -0.500000 1.500000 ) 69 b(2) = ( -0.500000 1.500000 -0.500000 ) 70 b(3) = ( 1.500000 -0.500000 -0.500000 ) 71 72 73 PseudoPot. # 1 for O read from file: 74 /scratch/timrov/QE_GitLab_Timrov/tmp2/q-e/test-suite/..//pseudo/O.pz-rrkjus.UPF 75 MD5 check sum: b574877712b4ae31214c077877edcb7d 76 Pseudo is Ultrasoft, Zval = 6.0 77 Generated by new atomic code, or converted to UPF format 78 Using radial grid of 1269 points, 4 beta functions with: 79 l(1) = 0 80 l(2) = 0 81 l(3) = 1 82 l(4) = 1 83 Q(r) pseudized with 0 coefficients 84 85 86 PseudoPot. # 2 for Fe read from file: 87 /scratch/timrov/QE_GitLab_Timrov/tmp2/q-e/test-suite/..//pseudo/Fe.pz-nd-rrkjus.UPF 88 MD5 check sum: b5eb2b1fd79b39c9eac5f7a31bc313a7 89 Pseudo is Ultrasoft + core correction, Zval = 8.0 90 Generated by new atomic code, or converted to UPF format 91 Using radial grid of 957 points, 6 beta functions with: 92 l(1) = 0 93 l(2) = 0 94 l(3) = 1 95 l(4) = 1 96 l(5) = 2 97 l(6) = 2 98 Q(r) pseudized with 0 coefficients 99 100 101 PseudoPot. # 3 for Fe read from file: 102 /scratch/timrov/QE_GitLab_Timrov/tmp2/q-e/test-suite/..//pseudo/Fe.pz-nd-rrkjus.UPF 103 MD5 check sum: b5eb2b1fd79b39c9eac5f7a31bc313a7 104 Pseudo is Ultrasoft + core correction, Zval = 8.0 105 Generated by new atomic code, or converted to UPF format 106 Using radial grid of 957 points, 6 beta functions with: 107 l(1) = 0 108 l(2) = 0 109 l(3) = 1 110 l(4) = 1 111 l(5) = 2 112 l(6) = 2 113 Q(r) pseudized with 0 coefficients 114 115 116 atomic species valence mass pseudopotential 117 O1 6.00 1.00000 O ( 1.00) 118 Fe1 8.00 1.00000 Fe( 1.00) 119 Fe2 8.00 1.00000 Fe( 1.00) 120 121 Starting magnetic structure 122 atomic species magnetization 123 O1 0.000 124 Fe1 0.500 125 Fe2 -0.500 126 127 128 Simplified LDA+U calculation (l_max = 2) with parameters (eV): 129 atomic species L U alpha J0 beta 130 Fe1 2 4.3000 0.0000 0.0000 0.0000 131 Fe2 2 4.3000 0.0000 0.0000 0.0000 132 133 134 135 6 Sym. Ops. (no inversion) found 136 137 138 139 Cartesian axes 140 141 site n. atom positions (alat units) 142 1 O1 tau( 1) = ( 0.5000000 0.5000000 0.5000000 ) 143 2 O1 tau( 2) = ( 1.5000000 1.5000000 1.5000000 ) 144 3 Fe1 tau( 3) = ( 0.0500000 0.0500000 0.0500000 ) 145 4 Fe2 tau( 4) = ( 0.9500000 0.9500000 0.9500000 ) 146 147 number of k points= 4 Gaussian smearing, width (Ry)= 0.0100 148 cart. coord. in units 2pi/alat 149 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000 150 k( 2) = ( -0.7500000 0.2500000 0.2500000), wk = 0.3750000 151 k( 3) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.3750000 152 k( 4) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 153 154 Dense grid: 17255 G-vectors FFT dimensions: ( 50, 50, 50) 155 156 Smooth grid: 6111 G-vectors FFT dimensions: ( 36, 36, 36) 157 158 Estimated max dynamical RAM per process > 24.82 MB 159 160 Estimated total dynamical RAM > 99.29 MB 161 162 Check: negative core charge= -0.000004 163 Generating pointlists ... 164 new r_m : 0.1879 (alat units) 1.5389 (a.u.) for type 1 165 new r_m : 0.1879 (alat units) 1.5389 (a.u.) for type 2 166 new r_m : 0.1879 (alat units) 1.5389 (a.u.) for type 3 167 168 Initial potential from superposition of free atoms 169 170 starting charge 27.99905, renormalised to 28.00000 171 Number of +U iterations with fixed ns = 0 172 Starting occupations: 173 --- enter write_ns --- 174 LDA+U parameters: 175U( 2) = 4.30000000 176U( 3) = 4.30000000 177atom 3 Tr[ns(na)] (up, down, total) = 5.00000 1.00000 6.00000 178 spin 1 179 eigenvalues: 180 1.000 1.000 1.000 1.000 1.000 181 eigenvectors: 182 1.000 0.000 0.000 0.000 0.000 183 0.000 1.000 0.000 0.000 0.000 184 0.000 0.000 1.000 0.000 0.000 185 0.000 0.000 0.000 1.000 0.000 186 0.000 0.000 0.000 0.000 1.000 187 occupations: 188 1.000 0.000 0.000 0.000 0.000 189 0.000 1.000 0.000 0.000 0.000 190 0.000 0.000 1.000 0.000 0.000 191 0.000 0.000 0.000 1.000 0.000 192 0.000 0.000 0.000 0.000 1.000 193 spin 2 194 eigenvalues: 195 0.200 0.200 0.200 0.200 0.200 196 eigenvectors: 197 1.000 0.000 0.000 0.000 0.000 198 0.000 1.000 0.000 0.000 0.000 199 0.000 0.000 1.000 0.000 0.000 200 0.000 0.000 0.000 1.000 0.000 201 0.000 0.000 0.000 0.000 1.000 202 occupations: 203 0.200 0.000 0.000 0.000 0.000 204 0.000 0.200 0.000 0.000 0.000 205 0.000 0.000 0.200 0.000 0.000 206 0.000 0.000 0.000 0.200 0.000 207 0.000 0.000 0.000 0.000 0.200 208atomic mag. moment = 4.00000 209atom 4 Tr[ns(na)] (up, down, total) = 1.00000 5.00000 6.00000 210 spin 1 211 eigenvalues: 212 0.200 0.200 0.200 0.200 0.200 213 eigenvectors: 214 1.000 0.000 0.000 0.000 0.000 215 0.000 1.000 0.000 0.000 0.000 216 0.000 0.000 1.000 0.000 0.000 217 0.000 0.000 0.000 1.000 0.000 218 0.000 0.000 0.000 0.000 1.000 219 occupations: 220 0.200 0.000 0.000 0.000 0.000 221 0.000 0.200 0.000 0.000 0.000 222 0.000 0.000 0.200 0.000 0.000 223 0.000 0.000 0.000 0.200 0.000 224 0.000 0.000 0.000 0.000 0.200 225 spin 2 226 eigenvalues: 227 1.000 1.000 1.000 1.000 1.000 228 eigenvectors: 229 1.000 0.000 0.000 0.000 0.000 230 0.000 1.000 0.000 0.000 0.000 231 0.000 0.000 1.000 0.000 0.000 232 0.000 0.000 0.000 1.000 0.000 233 0.000 0.000 0.000 0.000 1.000 234 occupations: 235 1.000 0.000 0.000 0.000 0.000 236 0.000 1.000 0.000 0.000 0.000 237 0.000 0.000 1.000 0.000 0.000 238 0.000 0.000 0.000 1.000 0.000 239 0.000 0.000 0.000 0.000 1.000 240atomic mag. moment = -4.00000 241N of occupied +U levels = 12.000000 242 --- exit write_ns --- 243 Atomic wfc used for LDA+U Projector are orthogonalized 244 Starting wfcs are 20 randomized atomic wfcs 245 246 total cpu time spent up to now is 0.8 secs 247 248 Self-consistent Calculation 249 250 iteration # 1 ecut= 30.00 Ry beta= 0.20 251 Davidson diagonalization with overlap 252 ethr = 1.00E-02, avg # of iterations = 2.2 253 --- enter write_ns --- 254 LDA+U parameters: 255U( 2) = 4.30000000 256U( 3) = 4.30000000 257atom 3 Tr[ns(na)] (up, down, total) = 4.91768 0.92174 5.83941 258 spin 1 259 eigenvalues: 260 0.977 0.977 0.987 0.987 0.991 261 eigenvectors: 262 0.005 0.000 0.152 0.843 0.000 263 0.279 0.384 0.001 0.002 0.333 264 0.074 0.589 0.003 0.000 0.333 265 0.000 0.005 0.843 0.152 0.000 266 0.641 0.022 0.001 0.003 0.333 267 occupations: 268 0.987 -0.000 -0.000 0.000 -0.001 269 -0.000 0.981 0.005 -0.001 -0.005 270 -0.000 0.005 0.981 0.001 -0.005 271 0.000 -0.001 0.001 0.987 -0.000 272 -0.001 -0.005 -0.005 -0.000 0.981 273 spin 2 274 eigenvalues: 275 0.085 0.085 0.144 0.304 0.304 276 eigenvectors: 277 0.136 0.864 0.000 0.001 0.000 278 0.000 0.000 0.333 0.146 0.521 279 0.000 0.000 0.333 0.188 0.478 280 0.864 0.136 0.000 0.000 0.001 281 0.000 0.000 0.333 0.665 0.001 282 occupations: 283 0.085 0.002 0.002 0.000 0.004 284 0.002 0.250 -0.053 0.004 0.053 285 0.002 -0.053 0.250 -0.004 0.053 286 0.000 0.004 -0.004 0.085 -0.000 287 0.004 0.053 0.053 -0.000 0.250 288atomic mag. moment = 3.99594 289atom 4 Tr[ns(na)] (up, down, total) = 0.91376 4.91866 5.83241 290 spin 1 291 eigenvalues: 292 0.085 0.085 0.141 0.301 0.301 293 eigenvectors: 294 0.097 0.903 0.000 0.000 0.000 295 0.000 0.000 0.333 0.159 0.507 296 0.000 0.000 0.333 0.174 0.492 297 0.903 0.097 0.000 0.000 0.000 298 0.000 0.000 0.333 0.666 0.000 299 occupations: 300 0.085 0.001 0.001 0.000 0.003 301 0.001 0.248 -0.053 0.002 0.053 302 0.001 -0.053 0.248 -0.002 0.053 303 0.000 0.002 -0.002 0.085 -0.000 304 0.003 0.053 0.053 -0.000 0.248 305 spin 2 306 eigenvalues: 307 0.977 0.977 0.987 0.987 0.991 308 eigenvectors: 309 0.004 0.000 0.130 0.866 0.000 310 0.290 0.373 0.001 0.002 0.333 311 0.068 0.596 0.003 0.000 0.333 312 0.000 0.004 0.866 0.130 0.000 313 0.638 0.026 0.000 0.003 0.333 314 occupations: 315 0.987 -0.000 -0.000 0.000 -0.001 316 -0.000 0.982 0.005 -0.000 -0.005 317 -0.000 0.005 0.982 0.000 -0.005 318 0.000 -0.000 0.000 0.987 -0.000 319 -0.001 -0.005 -0.005 -0.000 0.982 320atomic mag. moment = -4.00490 321N of occupied +U levels = 11.671826 322 --- exit write_ns --- 323 Modify starting ns matrices according to input values 324 --- enter write_ns --- 325 LDA+U parameters: 326U( 2) = 4.30000000 327U( 3) = 4.30000000 328atom 3 Tr[ns(na)] (up, down, total) = 4.91768 1.77812 6.69579 329 spin 1 330 eigenvalues: 331 0.977 0.977 0.987 0.987 0.991 332 eigenvectors: 333 0.005 0.000 0.197 0.797 0.000 334 0.328 0.335 0.001 0.002 0.333 335 0.046 0.617 0.003 0.000 0.333 336 0.000 0.005 0.797 0.197 0.000 337 0.620 0.043 0.001 0.003 0.333 338 occupations: 339 0.987 -0.000 -0.000 0.000 -0.001 340 -0.000 0.981 0.005 -0.001 -0.005 341 -0.000 0.005 0.981 0.001 -0.005 342 0.000 -0.001 0.001 0.987 -0.000 343 -0.001 -0.005 -0.005 -0.000 0.981 344 spin 2 345 eigenvalues: 346 0.085 0.085 0.304 0.304 1.000 347 eigenvectors: 348 0.114 0.885 0.001 0.000 0.000 349 0.000 0.000 0.099 0.567 0.333 350 0.000 0.000 0.245 0.421 0.333 351 0.885 0.114 0.000 0.001 0.000 352 0.000 0.000 0.655 0.011 0.333 353 occupations: 354 0.085 0.002 0.002 0.000 0.004 355 0.002 0.536 0.232 0.004 -0.232 356 0.002 0.232 0.536 -0.004 -0.232 357 0.000 0.004 -0.004 0.085 -0.000 358 0.004 -0.232 -0.232 -0.000 0.536 359atomic mag. moment = 3.13956 360atom 4 Tr[ns(na)] (up, down, total) = 1.77259 4.91866 6.69125 361 spin 1 362 eigenvalues: 363 0.085 0.085 0.301 0.301 1.000 364 eigenvectors: 365 0.156 0.844 0.000 0.000 0.000 366 0.000 0.000 0.167 0.500 0.333 367 0.000 0.000 0.167 0.500 0.333 368 0.844 0.156 0.000 0.000 0.000 369 0.000 0.000 0.667 0.000 0.333 370 occupations: 371 0.085 0.001 0.001 0.000 0.003 372 0.001 0.534 0.233 0.002 -0.233 373 0.001 0.233 0.534 -0.002 -0.233 374 0.000 0.002 -0.002 0.085 -0.000 375 0.003 -0.233 -0.233 -0.000 0.534 376 spin 2 377 eigenvalues: 378 0.977 0.977 0.987 0.987 0.991 379 eigenvectors: 380 0.004 0.000 0.143 0.852 0.000 381 0.292 0.372 0.001 0.002 0.333 382 0.067 0.597 0.003 0.000 0.333 383 0.000 0.004 0.852 0.143 0.000 384 0.637 0.027 0.000 0.002 0.333 385 occupations: 386 0.987 -0.000 -0.000 0.000 -0.001 387 -0.000 0.982 0.005 -0.000 -0.005 388 -0.000 0.005 0.982 0.000 -0.005 389 0.000 -0.000 0.000 0.987 -0.000 390 -0.001 -0.005 -0.005 -0.000 0.982 391atomic mag. moment = -3.14607 392N of occupied +U levels = 13.387039 393 --- exit write_ns --- 394 395 total cpu time spent up to now is 1.1 secs 396 397 total energy = -174.25336252 Ry 398 estimated scf accuracy < 2.46087344 Ry 399 400 total magnetization = -0.01 Bohr mag/cell 401 absolute magnetization = 8.16 Bohr mag/cell 402 403 iteration # 2 ecut= 30.00 Ry beta= 0.20 404 Davidson diagonalization with overlap 405 ethr = 8.79E-03, avg # of iterations = 1.2 406 407 total cpu time spent up to now is 1.3 secs 408 409 total energy = -174.34608135 Ry 410 estimated scf accuracy < 0.30209626 Ry 411 412 total magnetization = -0.00 Bohr mag/cell 413 absolute magnetization = 7.14 Bohr mag/cell 414 415 iteration # 3 ecut= 30.00 Ry beta= 0.20 416 Davidson diagonalization with overlap 417 ethr = 1.08E-03, avg # of iterations = 4.0 418 419 total cpu time spent up to now is 1.5 secs 420 421 total energy = -174.38246788 Ry 422 estimated scf accuracy < 0.12085779 Ry 423 424 total magnetization = -0.00 Bohr mag/cell 425 absolute magnetization = 6.98 Bohr mag/cell 426 427 iteration # 4 ecut= 30.00 Ry beta= 0.20 428 Davidson diagonalization with overlap 429 ethr = 4.32E-04, avg # of iterations = 1.5 430 431 total cpu time spent up to now is 1.7 secs 432 433 total energy = -174.39389637 Ry 434 estimated scf accuracy < 0.05579253 Ry 435 436 total magnetization = -0.00 Bohr mag/cell 437 absolute magnetization = 7.05 Bohr mag/cell 438 439 iteration # 5 ecut= 30.00 Ry beta= 0.20 440 Davidson diagonalization with overlap 441 ethr = 1.99E-04, avg # of iterations = 1.2 442 443 total cpu time spent up to now is 1.9 secs 444 445 total energy = -174.39780330 Ry 446 estimated scf accuracy < 0.01552682 Ry 447 448 total magnetization = -0.00 Bohr mag/cell 449 absolute magnetization = 7.03 Bohr mag/cell 450 451 iteration # 6 ecut= 30.00 Ry beta= 0.20 452 Davidson diagonalization with overlap 453 ethr = 5.55E-05, avg # of iterations = 2.5 454 455 total cpu time spent up to now is 2.1 secs 456 457 total energy = -174.40032079 Ry 458 estimated scf accuracy < 0.00126852 Ry 459 460 total magnetization = -0.00 Bohr mag/cell 461 absolute magnetization = 6.99 Bohr mag/cell 462 463 iteration # 7 ecut= 30.00 Ry beta= 0.20 464 Davidson diagonalization with overlap 465 ethr = 4.53E-06, avg # of iterations = 4.2 466 467 total cpu time spent up to now is 2.3 secs 468 469 total energy = -174.40051494 Ry 470 estimated scf accuracy < 0.00046555 Ry 471 472 total magnetization = -0.00 Bohr mag/cell 473 absolute magnetization = 7.01 Bohr mag/cell 474 475 iteration # 8 ecut= 30.00 Ry beta= 0.20 476 Davidson diagonalization with overlap 477 ethr = 1.66E-06, avg # of iterations = 2.0 478 479 total cpu time spent up to now is 2.5 secs 480 481 total energy = -174.40060924 Ry 482 estimated scf accuracy < 0.00002263 Ry 483 484 total magnetization = -0.00 Bohr mag/cell 485 absolute magnetization = 7.00 Bohr mag/cell 486 487 iteration # 9 ecut= 30.00 Ry beta= 0.20 488 Davidson diagonalization with overlap 489 ethr = 8.08E-08, avg # of iterations = 5.8 490 491 total cpu time spent up to now is 2.8 secs 492 493 total energy = -174.40063939 Ry 494 estimated scf accuracy < 0.00001982 Ry 495 496 total magnetization = -0.00 Bohr mag/cell 497 absolute magnetization = 7.00 Bohr mag/cell 498 499 iteration # 10 ecut= 30.00 Ry beta= 0.20 500 Davidson diagonalization with overlap 501 ethr = 7.08E-08, avg # of iterations = 1.6 502 503 total cpu time spent up to now is 3.0 secs 504 505 total energy = -174.40064545 Ry 506 estimated scf accuracy < 0.00000528 Ry 507 508 total magnetization = -0.00 Bohr mag/cell 509 absolute magnetization = 7.00 Bohr mag/cell 510 511 iteration # 11 ecut= 30.00 Ry beta= 0.20 512 Davidson diagonalization with overlap 513 ethr = 1.89E-08, avg # of iterations = 2.0 514 515 total cpu time spent up to now is 3.2 secs 516 517 total energy = -174.40064877 Ry 518 estimated scf accuracy < 0.00000127 Ry 519 520 total magnetization = -0.00 Bohr mag/cell 521 absolute magnetization = 7.00 Bohr mag/cell 522 523 iteration # 12 ecut= 30.00 Ry beta= 0.20 524 Davidson diagonalization with overlap 525 ethr = 4.55E-09, avg # of iterations = 2.4 526 527 total cpu time spent up to now is 3.4 secs 528 529 total energy = -174.40065058 Ry 530 estimated scf accuracy < 0.00000011 Ry 531 532 total magnetization = -0.00 Bohr mag/cell 533 absolute magnetization = 7.00 Bohr mag/cell 534 535 iteration # 13 ecut= 30.00 Ry beta= 0.20 536 Davidson diagonalization with overlap 537 ethr = 3.84E-10, avg # of iterations = 5.4 538 539 total cpu time spent up to now is 3.7 secs 540 541 total energy = -174.40065166 Ry 542 estimated scf accuracy < 0.00000005 Ry 543 544 total magnetization = -0.00 Bohr mag/cell 545 absolute magnetization = 7.00 Bohr mag/cell 546 547 iteration # 14 ecut= 30.00 Ry beta= 0.20 548 Davidson diagonalization with overlap 549 ethr = 1.74E-10, avg # of iterations = 1.0 550 551 total cpu time spent up to now is 3.8 secs 552 553 total energy = -174.40065227 Ry 554 estimated scf accuracy < 0.00000003 Ry 555 556 total magnetization = -0.00 Bohr mag/cell 557 absolute magnetization = 7.00 Bohr mag/cell 558 559 iteration # 15 ecut= 30.00 Ry beta= 0.20 560 Davidson diagonalization with overlap 561 ethr = 1.18E-10, avg # of iterations = 2.0 562 563 total cpu time spent up to now is 4.0 secs 564 565 total energy = -174.40065267 Ry 566 estimated scf accuracy < 1.4E-09 Ry 567 568 total magnetization = -0.00 Bohr mag/cell 569 absolute magnetization = 7.00 Bohr mag/cell 570 571 iteration # 16 ecut= 30.00 Ry beta= 0.20 572 Davidson diagonalization with overlap 573 ethr = 5.17E-12, avg # of iterations = 5.8 574 575 Magnetic moment per site: 576 atom: 1 charge: 5.2583 magn: -0.0000 constr: 0.0000 577 atom: 2 charge: 5.5864 magn: 0.0000 constr: 0.0000 578 atom: 3 charge: 5.3910 magn: 3.0947 constr: 0.0000 579 atom: 4 charge: 5.3910 magn: -3.0947 constr: 0.0000 580 581 total cpu time spent up to now is 4.3 secs 582 583 End of self-consistent calculation 584 --- enter write_ns --- 585 LDA+U parameters: 586U( 2) = 4.30000000 587U( 3) = 4.30000000 588atom 3 Tr[ns(na)] (up, down, total) = 4.91996 1.54899 6.46895 589 spin 1 590 eigenvalues: 591 0.980 0.984 0.984 0.987 0.987 592 eigenvectors: 593 0.000 0.147 0.384 0.237 0.232 594 0.333 0.070 0.243 0.329 0.025 595 0.333 0.312 0.000 0.023 0.331 596 0.000 0.384 0.147 0.232 0.237 597 0.333 0.087 0.226 0.179 0.175 598 occupations: 599 0.985 0.001 0.001 0.000 0.001 600 0.001 0.983 -0.002 0.001 0.002 601 0.001 -0.002 0.983 -0.001 0.002 602 0.000 0.001 -0.001 0.985 -0.000 603 0.001 0.002 0.002 -0.000 0.983 604 spin 2 605 eigenvalues: 606 0.072 0.072 0.210 0.210 0.984 607 eigenvectors: 608 0.028 0.004 0.007 0.962 0.000 609 0.021 0.624 0.014 0.007 0.333 610 0.373 0.272 0.017 0.004 0.333 611 0.004 0.028 0.962 0.007 0.000 612 0.574 0.072 0.000 0.021 0.333 613 occupations: 614 0.206 0.010 0.010 0.000 0.020 615 0.010 0.379 0.302 0.017 -0.302 616 0.010 0.302 0.379 -0.017 -0.302 617 0.000 0.017 -0.017 0.206 -0.000 618 0.020 -0.302 -0.302 -0.000 0.379 619atomic mag. moment = 3.37097 620atom 4 Tr[ns(na)] (up, down, total) = 1.54899 4.91996 6.46895 621 spin 1 622 eigenvalues: 623 0.072 0.072 0.210 0.210 0.984 624 eigenvectors: 625 0.021 0.011 0.012 0.957 0.000 626 0.007 0.639 0.014 0.007 0.333 627 0.538 0.107 0.018 0.003 0.333 628 0.011 0.021 0.957 0.012 0.000 629 0.423 0.222 0.000 0.021 0.333 630 occupations: 631 0.206 0.010 0.010 0.000 0.020 632 0.010 0.379 0.302 0.017 -0.302 633 0.010 0.302 0.379 -0.017 -0.302 634 0.000 0.017 -0.017 0.206 -0.000 635 0.020 -0.302 -0.302 -0.000 0.379 636 spin 2 637 eigenvalues: 638 0.980 0.984 0.984 0.987 0.987 639 eigenvectors: 640 0.000 0.197 0.334 0.246 0.223 641 0.333 0.046 0.267 0.326 0.028 642 0.333 0.307 0.005 0.020 0.335 643 0.000 0.334 0.197 0.223 0.246 644 0.333 0.116 0.197 0.186 0.168 645 occupations: 646 0.985 0.001 0.001 0.000 0.001 647 0.001 0.983 -0.002 0.001 0.002 648 0.001 -0.002 0.983 -0.001 0.002 649 0.000 0.001 -0.001 0.985 -0.000 650 0.001 0.002 0.002 -0.000 0.983 651atomic mag. moment = -3.37097 652N of occupied +U levels = 12.937897 653 --- exit write_ns --- 654 655 ------ SPIN UP ------------ 656 657 658 k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev): 659 660 -11.0661 -5.9066 1.0534 1.5328 1.5328 4.4275 4.4275 6.9075 661 6.9354 6.9354 7.9727 9.1448 9.9429 9.9429 10.8139 12.0250 662 12.0250 13.2210 13.2210 15.9960 663 664 k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev): 665 666 -10.5308 -5.3897 0.7269 1.9735 2.8034 4.5952 4.8516 4.9594 667 5.7400 6.5408 7.0079 8.3559 8.9442 9.6564 11.7982 12.1825 668 12.6516 13.2600 17.0417 17.2588 669 670 k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev): 671 672 -10.5253 -5.3695 0.5683 1.9752 2.8370 4.5923 4.8488 4.9897 673 5.6930 6.5865 7.1947 8.5196 9.1308 9.5014 11.8108 12.2373 674 12.9075 13.3665 15.5007 16.6991 675 676 k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev): 677 678 -11.0330 -6.0188 1.5516 1.5516 1.6552 4.4379 4.4379 6.2110 679 6.7769 6.7769 7.0681 8.9395 10.1958 10.1958 12.0112 12.0112 680 13.0384 13.0384 13.1550 14.8552 681 682 ------ SPIN DOWN ---------- 683 684 685 k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev): 686 687 -11.0661 -5.9067 1.0534 1.5328 1.5328 4.4275 4.4275 6.9076 688 6.9354 6.9354 7.9727 9.1448 9.9428 9.9428 10.8139 12.0250 689 12.0250 13.2210 13.2210 15.9960 690 691 k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev): 692 693 -10.5308 -5.3897 0.7269 1.9735 2.8034 4.5952 4.8516 4.9594 694 5.7400 6.5408 7.0079 8.3559 8.9442 9.6564 11.7982 12.1825 695 12.6516 13.2600 17.0417 17.2588 696 697 k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev): 698 699 -10.5253 -5.3695 0.5683 1.9752 2.8370 4.5923 4.8488 4.9897 700 5.6930 6.5865 7.1947 8.5196 9.1308 9.5014 11.8108 12.2373 701 12.9075 13.3665 15.5007 16.6991 702 703 k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev): 704 705 -11.0330 -6.0189 1.5516 1.5516 1.6552 4.4379 4.4379 6.2110 706 6.7770 6.7770 7.0681 8.9395 10.1958 10.1958 12.0112 12.0112 707 13.0384 13.0384 13.1550 14.8552 708 709 the Fermi energy is 10.5144 ev 710 711! total energy = -174.40065338 Ry 712 estimated scf accuracy < 7.3E-10 Ry 713 smearing contrib. (-TS) = -0.00001142 Ry 714 internal energy E=F+TS = -174.40064196 Ry 715 716 The total energy is F=E-TS. E is the sum of the following terms: 717 one-electron contribution = -11.06729260 Ry 718 hartree contribution = 33.33689414 Ry 719 xc contribution = -65.93141505 Ry 720 ewald contribution = -130.91621185 Ry 721 Hubbard energy = 0.17738340 Ry 722 723 total magnetization = -0.00 Bohr mag/cell 724 absolute magnetization = 7.00 Bohr mag/cell 725 726 convergence has been achieved in 16 iterations 727 728 Forces acting on atoms (cartesian axes, Ry/au): 729 730 atom 1 type 1 force = -0.00000010 -0.00000010 -0.00000010 731 atom 2 type 1 force = -0.00000074 -0.00000074 -0.00000074 732 atom 3 type 2 force = -0.15027056 -0.15027056 -0.15027056 733 atom 4 type 3 force = 0.15027141 0.15027141 0.15027141 734 735 Total force = 0.368087 Total SCF correction = 0.000100 736 737 738 Computing stress (Cartesian axis) and pressure 739 740 total stress (Ry/bohr**3) (kbar) P= 27.25 741 0.00018521 -0.00079329 -0.00079329 27.25 -116.70 -116.70 742 -0.00079329 0.00018521 -0.00079329 -116.70 27.25 -116.70 743 -0.00079329 -0.00079329 0.00018521 -116.70 -116.70 27.25 744 745 746 Writing output data file ./pwscf.save/ 747 748 init_run : 0.34s CPU 0.37s WALL ( 1 calls) 749 electrons : 3.41s CPU 3.49s WALL ( 1 calls) 750 forces : 0.16s CPU 0.16s WALL ( 1 calls) 751 stress : 0.31s CPU 0.32s WALL ( 1 calls) 752 753 Called by init_run: 754 wfcinit : 0.08s CPU 0.10s WALL ( 1 calls) 755 potinit : 0.02s CPU 0.02s WALL ( 1 calls) 756 hinit0 : 0.20s CPU 0.21s WALL ( 1 calls) 757 758 Called by electrons: 759 c_bands : 1.94s CPU 2.00s WALL ( 16 calls) 760 sum_band : 1.01s CPU 1.03s WALL ( 16 calls) 761 v_of_rho : 0.10s CPU 0.10s WALL ( 17 calls) 762 newd : 0.31s CPU 0.31s WALL ( 17 calls) 763 mix_rho : 0.05s CPU 0.05s WALL ( 16 calls) 764 765 Called by c_bands: 766 init_us_2 : 0.05s CPU 0.03s WALL ( 304 calls) 767 cegterg : 1.84s CPU 1.91s WALL ( 128 calls) 768 769 Called by *egterg: 770 cdiaghg : 0.21s CPU 0.19s WALL ( 487 calls) 771 h_psi : 1.60s CPU 1.67s WALL ( 495 calls) 772 s_psi : 0.02s CPU 0.02s WALL ( 535 calls) 773 g_psi : 0.00s CPU 0.01s WALL ( 359 calls) 774 775 Called by h_psi: 776 h_psi:calbec : 0.04s CPU 0.03s WALL ( 495 calls) 777 vloc_psi : 1.53s CPU 1.60s WALL ( 495 calls) 778 add_vuspsi : 0.01s CPU 0.02s WALL ( 495 calls) 779 vhpsi : 0.01s CPU 0.02s WALL ( 495 calls) 780 781 General routines 782 calbec : 0.20s CPU 0.14s WALL ( 5254 calls) 783 fft : 0.09s CPU 0.10s WALL ( 191 calls) 784 ffts : 0.02s CPU 0.01s WALL ( 66 calls) 785 fftw : 1.63s CPU 1.73s WALL ( 15876 calls) 786 interpolate : 0.02s CPU 0.02s WALL ( 34 calls) 787 davcio : 0.00s CPU 0.00s WALL ( 8 calls) 788 789 Parallel routines 790 fft_scatt_xy : 0.24s CPU 0.27s WALL ( 16133 calls) 791 fft_scatt_yz : 0.30s CPU 0.30s WALL ( 16133 calls) 792 793 Hubbard U routines 794 new_ns : 0.01s CPU 0.01s WALL ( 16 calls) 795 new_ns : 0.01s CPU 0.01s WALL ( 16 calls) 796 vhpsi : 0.01s CPU 0.02s WALL ( 495 calls) 797 force_hub : 0.10s CPU 0.10s WALL ( 1 calls) 798 stres_hub : 0.13s CPU 0.14s WALL ( 1 calls) 799 800 PWSCF : 4.72s CPU 4.83s WALL 801 802 803 This run was terminated on: 10:45:10 8Jul2020 804 805=------------------------------------------------------------------------------= 806 JOB DONE. 807=------------------------------------------------------------------------------= 808