1 2 Program PWSCF v.6.5 starts on 22Apr2020 at 17:53:37 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 1 processors 13 14 MPI processes distributed on 1 nodes 15 Fft bands division: nmany = 1 16 Waiting for input... 17 Reading input from standard input 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 24 Reading Hubbard V parameters from the input... 25 26 file Co.pbesol-spn-rrkjus_psl.0.3.1.UPF: wavefunction(s) 3P renormalized 27 28 Subspace diagonalization in iterative solution of the eigenvalue problem: 29 a serial algorithm will be used 30 31 First shells distances (in Bohr): 32 shell: 1 0.000000 33 shell: 2 3.630748 34 shell: 3 5.321586 35 shell: 4 5.388078 36 shell: 5 6.442175 37 shell: 6 6.917913 38 shell: 7 7.573022 39 40 i j dist (Bohr) stan-stan stan-bac bac-bac 41 1 1 0.00000000 V = 7.7500 0.0000 0.0000 42 1 11 3.63074849 V = 0.7500 0.0000 0.0000 43 1 19 3.63074849 V = 0.7500 0.0000 0.0000 44 1 22 3.63074849 V = 0.7500 0.0000 0.0000 45 1 43 3.63074849 V = 0.7500 0.0000 0.0000 46 1 46 3.63074849 V = 0.7500 0.0000 0.0000 47 1 54 3.63074849 V = 0.7500 0.0000 0.0000 48 2 2 0.00000000 V = 0.0000 0.0000 0.0000 49 2 57 3.63074849 V = 0.7500 0.0000 0.0000 50 2 65 3.63074849 V = 0.7500 0.0000 0.0000 51 2 89 3.63074849 V = 0.7500 0.0000 0.0000 52 3 3 0.00000000 V = 0.0000 0.0000 0.0000 53 3 69 3.63074849 V = 0.7500 0.0000 0.0000 54 3 93 3.63074849 V = 0.7500 0.0000 0.0000 55 3 101 3.63074849 V = 0.7500 0.0000 0.0000 56 4 4 0.00000000 V = 0.0000 0.0000 0.0000 57 58 G-vector sticks info 59 -------------------- 60 sticks: dense smooth PW G-vecs: dense smooth PW 61 Sum 755 381 121 10281 3671 677 62 63 64 65 bravais-lattice index = 5 66 lattice parameter (alat) = 9.3705 a.u. 67 unit-cell volume = 217.1091 (a.u.)^3 68 number of atoms/cell = 4 69 number of atomic types = 3 70 number of electrons = 32.00 71 number of Kohn-Sham states= 16 72 kinetic-energy cutoff = 25.0000 Ry 73 charge density cutoff = 200.0000 Ry 74 convergence threshold = 1.0E-10 75 mixing beta = 0.7000 76 number of iterations used = 8 plain mixing 77 Exchange-correlation= PBESOL 78 ( 1 4 10 8 0 0 0) 79 80 celldm(1)= 9.370500 celldm(2)= 0.000000 celldm(3)= 0.000000 81 celldm(4)= 0.838740 celldm(5)= 0.000000 celldm(6)= 0.000000 82 83 crystal axes: (cart. coord. in units of alat) 84 a(1) = ( 0.283954 -0.163941 0.944719 ) 85 a(2) = ( 0.000000 0.327882 0.944719 ) 86 a(3) = ( -0.283954 -0.163941 0.944719 ) 87 88 reciprocal axes: (cart. coord. in units 2 pi/alat) 89 b(1) = ( 1.760847 -1.016626 0.352839 ) 90 b(2) = ( 0.000000 2.033251 0.352839 ) 91 b(3) = ( -1.760847 -1.016626 0.352839 ) 92 93 94 PseudoPot. # 1 for Co read from file: 95 ../../pseudo/Co.pbesol-spn-rrkjus_psl.0.3.1.UPF 96 MD5 check sum: df65536841c871d28055fcb0059894d0 97 Pseudo is Ultrasoft + core correction, Zval = 17.0 98 Generated using "atomic" code by A. Dal Corso v.6.3 99 Using radial grid of 1193 points, 6 beta functions with: 100 l(1) = 0 101 l(2) = 0 102 l(3) = 1 103 l(4) = 1 104 l(5) = 2 105 l(6) = 2 106 Q(r) pseudized with 0 coefficients 107 108 109 PseudoPot. # 2 for O read from file: 110 ../../pseudo/O.pbesol-n-rrkjus_psl.0.1.UPF 111 MD5 check sum: f27e8aef0904343e863161fc6edd5707 112 Pseudo is Ultrasoft + core correction, Zval = 6.0 113 Generated using "atomic" code by A. Dal Corso v.6.3MaX 114 Using radial grid of 1095 points, 4 beta functions with: 115 l(1) = 0 116 l(2) = 0 117 l(3) = 1 118 l(4) = 1 119 Q(r) pseudized with 0 coefficients 120 121 122 PseudoPot. # 3 for Li read from file: 123 ../../pseudo/Li.pbesol-s-rrkjus_psl.0.2.1.UPF 124 MD5 check sum: def3ebcbbe91367824584f0aeb0e8100 125 Pseudo is Ultrasoft, Zval = 3.0 126 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 127 Using radial grid of 1017 points, 4 beta functions with: 128 l(1) = 0 129 l(2) = 0 130 l(3) = 1 131 l(4) = 1 132 Q(r) pseudized with 0 coefficients 133 134 135 atomic species valence mass pseudopotential 136 Co 17.00 59.00000 Co( 1.00) 137 O 6.00 16.00000 O ( 1.00) 138 Li 3.00 7.00000 Li( 1.00) 139 140 141 142 12 Sym. Ops., with inversion, found 143 144 145 s frac. trans. 146 147 isym = 1 identity 148 149 cryst. s( 1) = ( 1 0 0 ) 150 ( 0 1 0 ) 151 ( 0 0 1 ) 152 153 cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) 154 ( 0.0000000 1.0000000 -0.0000000 ) 155 ( 0.0000000 0.0000000 1.0000000 ) 156 157 158 isym = 2 180 deg rotation - cart. axis [1,0,0] 159 160 cryst. s( 2) = ( 0 0 -1 ) 161 ( 0 -1 0 ) 162 ( -1 0 0 ) 163 164 cart. s( 2) = ( 1.0000000 0.0000000 0.0000000 ) 165 ( 0.0000000 -1.0000000 0.0000000 ) 166 ( 0.0000000 0.0000000 -1.0000000 ) 167 168 169 isym = 3 120 deg rotation - cryst. axis [0,0,1] 170 171 cryst. s( 3) = ( 0 1 0 ) 172 ( 0 0 1 ) 173 ( 1 0 0 ) 174 175 cart. s( 3) = ( -0.5000000 -0.8660254 -0.0000000 ) 176 ( 0.8660254 -0.5000000 -0.0000000 ) 177 ( 0.0000000 0.0000000 1.0000000 ) 178 179 180 isym = 4 120 deg rotation - cryst. axis [0,0,-1] 181 182 cryst. s( 4) = ( 0 0 1 ) 183 ( 1 0 0 ) 184 ( 0 1 0 ) 185 186 cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) 187 ( -0.8660254 -0.5000000 -0.0000000 ) 188 ( 0.0000000 0.0000000 1.0000000 ) 189 190 191 isym = 5 180 deg rotation - cryst. axis [0,1,0] 192 193 cryst. s( 5) = ( 0 -1 0 ) 194 ( -1 0 0 ) 195 ( 0 0 -1 ) 196 197 cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) 198 ( -0.8660254 0.5000000 0.0000000 ) 199 ( 0.0000000 0.0000000 -1.0000000 ) 200 201 202 isym = 6 180 deg rotation - cryst. axis [1,1,0] 203 204 cryst. s( 6) = ( -1 0 0 ) 205 ( 0 0 -1 ) 206 ( 0 -1 0 ) 207 208 cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) 209 ( 0.8660254 0.5000000 0.0000000 ) 210 ( 0.0000000 0.0000000 -1.0000000 ) 211 212 213 isym = 7 inversion 214 215 cryst. s( 7) = ( -1 0 0 ) 216 ( 0 -1 0 ) 217 ( 0 0 -1 ) 218 219 cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) 220 ( 0.0000000 -1.0000000 0.0000000 ) 221 ( 0.0000000 0.0000000 -1.0000000 ) 222 223 224 isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] 225 226 cryst. s( 8) = ( 0 0 1 ) 227 ( 0 1 0 ) 228 ( 1 0 0 ) 229 230 cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) 231 ( 0.0000000 1.0000000 -0.0000000 ) 232 ( 0.0000000 0.0000000 1.0000000 ) 233 234 235 isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] 236 237 cryst. s( 9) = ( 0 -1 0 ) 238 ( 0 0 -1 ) 239 ( -1 0 0 ) 240 241 cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 ) 242 ( -0.8660254 0.5000000 0.0000000 ) 243 ( 0.0000000 0.0000000 -1.0000000 ) 244 245 246 isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] 247 248 cryst. s(10) = ( 0 0 -1 ) 249 ( -1 0 0 ) 250 ( 0 -1 0 ) 251 252 cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) 253 ( 0.8660254 0.5000000 0.0000000 ) 254 ( 0.0000000 0.0000000 -1.0000000 ) 255 256 257 isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] 258 259 cryst. s(11) = ( 0 1 0 ) 260 ( 1 0 0 ) 261 ( 0 0 1 ) 262 263 cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) 264 ( 0.8660254 -0.5000000 -0.0000000 ) 265 ( 0.0000000 0.0000000 1.0000000 ) 266 267 268 isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] 269 270 cryst. s(12) = ( 1 0 0 ) 271 ( 0 0 1 ) 272 ( 0 1 0 ) 273 274 cart. s(12) = ( 0.5000000 -0.8660254 -0.0000000 ) 275 ( -0.8660254 -0.5000000 -0.0000000 ) 276 ( 0.0000000 0.0000000 1.0000000 ) 277 278 279 point group D_3d (-3m) 280 there are 6 classes 281 the character table: 282 283 E 2C3 3C2' i 2S6 3s_d 284A_1g 1.00 1.00 1.00 1.00 1.00 1.00 285A_2g 1.00 1.00 -1.00 1.00 1.00 -1.00 286E_g 2.00 -1.00 0.00 2.00 -1.00 0.00 287A_1u 1.00 1.00 1.00 -1.00 -1.00 -1.00 288A_2u 1.00 1.00 -1.00 -1.00 -1.00 1.00 289E_u 2.00 -1.00 0.00 -2.00 1.00 0.00 290 291 the symmetry operations in each class and the name of the first element: 292 293 E 1 294 identity 295 2C3 3 4 296 120 deg rotation - cryst. axis [0,0,1] 297 3C2' 2 5 6 298 180 deg rotation - cart. axis [1,0,0] 299 i 7 300 inversion 301 2S6 9 10 302 inv. 120 deg rotation - cryst. axis [0,0,1] 303 3s_d 8 11 12 304 inv. 180 deg rotation - cart. axis [1,0,0] 305 306 Cartesian axes 307 308 site n. atom positions (alat units) 309 1 Co tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 310 2 O tau( 2) = ( 0.0000000 -0.0000000 0.7382650 ) 311 3 O tau( 3) = ( 0.0000000 -0.0000000 2.0958909 ) 312 4 Li tau( 4) = ( 0.0000000 -0.0000000 1.4170780 ) 313 314 Crystallographic axes 315 316 site n. atom positions (cryst. coord.) 317 1 Co tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 318 2 O tau( 2) = ( 0.2604885 0.2604885 0.2604885 ) 319 3 O tau( 3) = ( 0.7395115 0.7395115 0.7395115 ) 320 4 Li tau( 4) = ( 0.5000000 0.5000000 0.5000000 ) 321 322 number of k points= 4 323 cart. coord. in units 2pi/alat 324 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 325 k( 2) = ( 0.8804236 0.5083128 -0.1764194), wk = 0.7500000 326 k( 3) = ( 0.8804236 -0.5083128 -0.3528387), wk = 0.7500000 327 k( 4) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.2500000 328 329 cryst. coord. 330 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 331 k( 2) = ( -0.0000000 0.0000000 -0.5000000), wk = 0.7500000 332 k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.7500000 333 k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 334 335 Dense grid: 10281 G-vectors FFT dimensions: ( 45, 45, 45) 336 337 Smooth grid: 3671 G-vectors FFT dimensions: ( 30, 30, 30) 338 339 Dynamical RAM for wfc: 0.11 MB 340 341 Dynamical RAM for wfc (w. buffer): 0.56 MB 342 343 Dynamical RAM for U proj.: 0.08 MB 344 345 Dynamical RAM for U proj. (w. buff.): 0.38 MB 346 347 Dynamical RAM for str. fact: 0.47 MB 348 349 Dynamical RAM for local pot: 0.00 MB 350 351 Dynamical RAM for nlocal pot: 0.29 MB 352 353 Dynamical RAM for qrad: 3.41 MB 354 355 Dynamical RAM for rho,v,vnew: 2.56 MB 356 357 Dynamical RAM for rhoin: 0.85 MB 358 359 Dynamical RAM for rho*nmix: 2.51 MB 360 361 Dynamical RAM for G-vectors: 0.62 MB 362 363 Dynamical RAM for h,s,v(r/c): 0.19 MB 364 365 Dynamical RAM for <psi|beta>: 0.01 MB 366 367 Dynamical RAM for psi: 0.45 MB 368 369 Dynamical RAM for hpsi: 0.45 MB 370 371 Dynamical RAM for spsi: 0.45 MB 372 373 Dynamical RAM for wfcinit/wfcrot: 0.29 MB 374 375 Dynamical RAM for addusdens: 29.49 MB 376 377 Dynamical RAM for addusforce: 30.84 MB 378 379 Dynamical RAM for addusstress: 31.53 MB 380 381 Estimated static dynamical RAM per process > 15.75 MB 382 383 Estimated max dynamical RAM per process > 47.29 MB 384 385 Check: negative core charge= -0.001405 386 387 Initial potential from superposition of free atoms 388 389 starting charge 31.99493, renormalised to 32.00000 390 --- in v_hubbard_extended --- 391Hubbard energy 0.5981 392 ----------------------------- 393 Number of +U iterations with fixed ns = 0 394 Starting occupations: 395 --- enter write_nsg --- 396 Atom: 1 Spin: 1 397 eigenvalues and eigenvectors of the occupation matrix: 398 0.700 399 1.000 0.000 0.000 0.000 0.000 400 0.700 401 0.000 1.000 0.000 0.000 0.000 402 0.700 403 0.000 0.000 1.000 0.000 0.000 404 0.700 405 0.000 0.000 0.000 1.000 0.000 406 0.700 407 0.000 0.000 0.000 0.000 1.000 408 occupation matrix before diagonalization: 409 0.700 0.000 0.000 0.000 0.000 410 0.000 0.700 0.000 0.000 0.000 411 0.000 0.000 0.700 0.000 0.000 412 0.000 0.000 0.000 0.700 0.000 413 0.000 0.000 0.000 0.000 0.700 414 Atom: 2 Spin: 1 415 eigenvalues and eigenvectors of the occupation matrix: 416 0.667 417 1.000 0.000 0.000 418 0.667 419 0.000 1.000 0.000 420 0.667 421 0.000 0.000 1.000 422 occupation matrix before diagonalization: 423 0.667 0.000 0.000 424 0.000 0.667 0.000 425 0.000 0.000 0.667 426 Atom: 3 Spin: 1 427 eigenvalues and eigenvectors of the occupation matrix: 428 0.667 429 1.000 0.000 0.000 430 0.667 431 0.000 1.000 0.000 432 0.667 433 0.000 0.000 1.000 434 occupation matrix before diagonalization: 435 0.667 0.000 0.000 436 0.000 0.667 0.000 437 0.000 0.000 0.667 438atom 1 Tr[ns(na)]= 7.0000000 439atom 2 Tr[ns(na)]= 4.0000000 440atom 3 Tr[ns(na)]= 4.0000000 441 --- exit write_nsg --- 442 Atomic wfc used for LDA+U Projector are NOT orthogonalized 443 Starting wfcs are 20 randomized atomic wfcs 444 445 total cpu time spent up to now is 1.5 secs 446 447 Self-consistent Calculation 448 449 iteration # 1 ecut= 25.00 Ry beta= 0.70 450 Davidson diagonalization with overlap 451 ethr = 1.00E-02, avg # of iterations = 2.0 452 --- enter write_nsg --- 453 Atom: 1 Spin: 1 454 eigenvalues and eigenvectors of the occupation matrix: 455 0.331 456 -0.000 0.735 0.375 0.257 0.503 457 0.331 458 0.000 0.375 -0.735 -0.503 0.257 459 1.121 460 -1.000 -0.000 -0.000 0.000 0.000 461 1.133 462 0.000 -0.141 -0.546 0.799 0.207 463 1.133 464 0.000 -0.546 0.141 -0.207 0.799 465 occupation matrix before diagonalization: 466 1.121 0.000 -0.000 0.000 0.000 467 0.000 0.586 0.000 -0.000 -0.374 468 -0.000 0.000 0.586 -0.374 0.000 469 0.000 -0.000 -0.374 0.878 -0.000 470 0.000 -0.374 0.000 -0.000 0.878 471 Atom: 2 Spin: 1 472 eigenvalues and eigenvectors of the occupation matrix: 473 0.926 474 -0.000 -0.971 -0.238 475 0.926 476 -0.000 -0.238 0.971 477 0.940 478 1.000 -0.000 0.000 479 occupation matrix before diagonalization: 480 0.940 -0.000 0.000 481 -0.000 0.926 -0.000 482 0.000 -0.000 0.926 483 Atom: 3 Spin: 1 484 eigenvalues and eigenvectors of the occupation matrix: 485 0.926 486 -0.000 -0.971 -0.238 487 0.926 488 -0.000 -0.238 0.971 489 0.940 490 1.000 -0.000 0.000 491 occupation matrix before diagonalization: 492 0.940 -0.000 0.000 493 -0.000 0.926 -0.000 494 0.000 -0.000 0.926 495atom 1 Tr[ns(na)]= 8.0977175 496atom 2 Tr[ns(na)]= 5.5853515 497atom 3 Tr[ns(na)]= 5.5853515 498 --- exit write_nsg --- 499 --- in v_hubbard_extended --- 500Hubbard energy 0.2572 501 ----------------------------- 502 503 total cpu time spent up to now is 1.7 secs 504 505 total energy = -365.39556630 Ry 506 estimated scf accuracy < 2.81310220 Ry 507 508 iteration # 2 ecut= 25.00 Ry beta= 0.70 509 Davidson diagonalization with overlap 510 ethr = 8.79E-03, avg # of iterations = 3.0 511 --- enter write_nsg --- 512 Atom: 1 Spin: 1 513 eigenvalues and eigenvectors of the occupation matrix: 514 1.191 515 0.000 -0.924 -0.023 -0.010 -0.383 516 1.191 517 0.000 0.023 -0.924 -0.383 0.010 518 1.203 519 -1.000 -0.000 -0.000 0.000 0.000 520 1.206 521 0.000 -0.116 -0.365 0.880 0.280 522 1.206 523 0.000 -0.365 0.116 -0.280 0.880 524 occupation matrix before diagonalization: 525 1.203 0.000 0.000 0.000 0.000 526 0.000 1.193 0.000 -0.000 -0.005 527 0.000 0.000 1.193 -0.005 -0.000 528 0.000 -0.000 -0.005 1.204 -0.000 529 0.000 -0.005 -0.000 -0.000 1.204 530 Atom: 2 Spin: 1 531 eigenvalues and eigenvectors of the occupation matrix: 532 0.640 533 1.000 0.000 -0.000 534 0.671 535 -0.000 0.971 0.238 536 0.671 537 0.000 -0.238 0.971 538 occupation matrix before diagonalization: 539 0.640 -0.000 0.000 540 -0.000 0.671 -0.000 541 0.000 -0.000 0.671 542 Atom: 3 Spin: 1 543 eigenvalues and eigenvectors of the occupation matrix: 544 0.640 545 1.000 0.000 -0.000 546 0.671 547 -0.000 0.971 0.239 548 0.671 549 0.000 -0.239 0.971 550 occupation matrix before diagonalization: 551 0.640 -0.000 0.000 552 -0.000 0.671 -0.000 553 0.000 -0.000 0.671 554atom 1 Tr[ns(na)]= 11.9942481 555atom 2 Tr[ns(na)]= 3.9629860 556atom 3 Tr[ns(na)]= 3.9629860 557 --- exit write_nsg --- 558 --- in v_hubbard_extended --- 559Hubbard energy 0.1829 560 ----------------------------- 561 562 total cpu time spent up to now is 2.0 secs 563 564 total energy = -364.77823778 Ry 565 estimated scf accuracy < 17.15929043 Ry 566 567 iteration # 3 ecut= 25.00 Ry beta= 0.70 568 Davidson diagonalization with overlap 569 ethr = 8.79E-03, avg # of iterations = 3.5 570 --- enter write_nsg --- 571 Atom: 1 Spin: 1 572 eigenvalues and eigenvectors of the occupation matrix: 573 0.499 574 -0.000 0.713 0.401 0.282 0.501 575 0.499 576 0.000 0.401 -0.713 -0.501 0.282 577 1.184 578 -1.000 -0.000 -0.000 0.000 0.000 579 1.186 580 0.000 -0.135 -0.558 0.795 0.193 581 1.186 582 0.000 -0.558 0.135 -0.193 0.795 583 occupation matrix before diagonalization: 584 1.184 0.000 0.000 0.000 0.000 585 0.000 0.726 0.000 -0.000 -0.323 586 0.000 0.000 0.726 -0.323 0.000 587 0.000 -0.000 -0.323 0.959 -0.000 588 0.000 -0.323 0.000 -0.000 0.959 589 Atom: 2 Spin: 1 590 eigenvalues and eigenvectors of the occupation matrix: 591 0.882 592 -0.000 -0.971 -0.238 593 0.882 594 -0.000 -0.238 0.971 595 0.907 596 1.000 -0.000 0.000 597 occupation matrix before diagonalization: 598 0.907 -0.000 0.000 599 -0.000 0.882 -0.000 600 0.000 -0.000 0.882 601 Atom: 3 Spin: 1 602 eigenvalues and eigenvectors of the occupation matrix: 603 0.882 604 -0.000 -0.971 -0.238 605 0.882 606 -0.000 -0.238 0.971 607 0.907 608 1.000 -0.000 0.000 609 occupation matrix before diagonalization: 610 0.907 -0.000 0.000 611 -0.000 0.882 -0.000 612 0.000 -0.000 0.882 613atom 1 Tr[ns(na)]= 9.1099790 614atom 2 Tr[ns(na)]= 5.3418549 615atom 3 Tr[ns(na)]= 5.3418549 616 --- exit write_nsg --- 617 --- in v_hubbard_extended --- 618Hubbard energy -0.1682 619 ----------------------------- 620 621 total cpu time spent up to now is 2.2 secs 622 623 total energy = -366.84786045 Ry 624 estimated scf accuracy < 0.13987609 Ry 625 626 iteration # 4 ecut= 25.00 Ry beta= 0.70 627 Davidson diagonalization with overlap 628 ethr = 4.37E-04, avg # of iterations = 2.0 629 --- enter write_nsg --- 630 Atom: 1 Spin: 1 631 eigenvalues and eigenvectors of the occupation matrix: 632 0.519 633 0.000 -0.712 -0.403 -0.283 -0.500 634 0.519 635 -0.000 -0.403 0.712 0.500 -0.283 636 1.190 637 -1.000 -0.000 -0.000 0.000 0.000 638 1.191 639 0.000 -0.135 -0.559 0.795 0.192 640 1.191 641 0.000 -0.559 0.135 -0.192 0.795 642 occupation matrix before diagonalization: 643 1.190 0.000 0.000 0.000 0.000 644 0.000 0.741 0.000 -0.000 -0.316 645 0.000 0.000 0.741 -0.316 0.000 646 0.000 -0.000 -0.316 0.969 -0.000 647 0.000 -0.316 0.000 -0.000 0.969 648 Atom: 2 Spin: 1 649 eigenvalues and eigenvectors of the occupation matrix: 650 0.876 651 -0.000 -0.971 -0.238 652 0.876 653 -0.000 -0.238 0.971 654 0.899 655 1.000 -0.000 0.000 656 occupation matrix before diagonalization: 657 0.899 -0.000 0.000 658 -0.000 0.876 -0.000 659 0.000 -0.000 0.876 660 Atom: 3 Spin: 1 661 eigenvalues and eigenvectors of the occupation matrix: 662 0.876 663 -0.000 -0.971 -0.238 664 0.876 665 -0.000 -0.238 0.971 666 0.899 667 1.000 -0.000 0.000 668 occupation matrix before diagonalization: 669 0.899 -0.000 0.000 670 -0.000 0.876 -0.000 671 0.000 -0.000 0.876 672atom 1 Tr[ns(na)]= 9.2186798 673atom 2 Tr[ns(na)]= 5.3029824 674atom 3 Tr[ns(na)]= 5.3029824 675 --- exit write_nsg --- 676 --- in v_hubbard_extended --- 677Hubbard energy -0.1813 678 ----------------------------- 679 680 total cpu time spent up to now is 2.4 secs 681 682 total energy = -366.85788971 Ry 683 estimated scf accuracy < 0.00683614 Ry 684 685 iteration # 5 ecut= 25.00 Ry beta= 0.70 686 Davidson diagonalization with overlap 687 ethr = 2.14E-05, avg # of iterations = 2.8 688 --- enter write_nsg --- 689 Atom: 1 Spin: 1 690 eigenvalues and eigenvectors of the occupation matrix: 691 0.538 692 -0.000 0.709 0.406 0.287 0.501 693 0.538 694 0.000 0.406 -0.709 -0.501 0.287 695 1.191 696 -1.000 -0.000 -0.000 0.000 0.000 697 1.192 698 0.000 -0.134 -0.561 0.794 0.190 699 1.192 700 0.000 -0.561 0.134 -0.190 0.794 701 occupation matrix before diagonalization: 702 1.191 0.000 0.000 0.000 0.000 703 0.000 0.756 0.000 -0.000 -0.308 704 0.000 0.000 0.756 -0.308 0.000 705 0.000 -0.000 -0.308 0.974 -0.000 706 0.000 -0.308 0.000 -0.000 0.974 707 Atom: 2 Spin: 1 708 eigenvalues and eigenvectors of the occupation matrix: 709 0.871 710 -0.000 -0.971 -0.238 711 0.871 712 -0.000 -0.238 0.971 713 0.895 714 1.000 -0.000 0.000 715 occupation matrix before diagonalization: 716 0.895 -0.000 0.000 717 -0.000 0.871 -0.000 718 0.000 -0.000 0.871 719 Atom: 3 Spin: 1 720 eigenvalues and eigenvectors of the occupation matrix: 721 0.871 722 -0.000 -0.971 -0.239 723 0.871 724 -0.000 -0.239 0.971 725 0.895 726 1.000 -0.000 0.000 727 occupation matrix before diagonalization: 728 0.895 -0.000 0.000 729 -0.000 0.871 -0.000 730 0.000 -0.000 0.871 731atom 1 Tr[ns(na)]= 9.3002739 732atom 2 Tr[ns(na)]= 5.2745997 733atom 3 Tr[ns(na)]= 5.2745997 734 --- exit write_nsg --- 735 --- in v_hubbard_extended --- 736Hubbard energy -0.1751 737 ----------------------------- 738 739 total cpu time spent up to now is 2.6 secs 740 741 total energy = -366.86021642 Ry 742 estimated scf accuracy < 0.00068709 Ry 743 744 iteration # 6 ecut= 25.00 Ry beta= 0.70 745 Davidson diagonalization with overlap 746 ethr = 2.15E-06, avg # of iterations = 2.0 747 --- enter write_nsg --- 748 Atom: 1 Spin: 1 749 eigenvalues and eigenvectors of the occupation matrix: 750 0.538 751 -0.000 0.707 0.407 0.288 0.500 752 0.538 753 0.000 0.407 -0.707 -0.500 0.288 754 1.191 755 -1.000 -0.000 -0.000 0.000 0.000 756 1.192 757 0.000 -0.134 -0.562 0.794 0.190 758 1.192 759 0.000 -0.562 0.134 -0.190 0.794 760 occupation matrix before diagonalization: 761 1.191 0.000 0.000 0.000 0.000 762 0.000 0.756 0.000 -0.000 -0.308 763 0.000 0.000 0.756 -0.308 0.000 764 0.000 -0.000 -0.308 0.974 -0.000 765 0.000 -0.308 0.000 -0.000 0.974 766 Atom: 2 Spin: 1 767 eigenvalues and eigenvectors of the occupation matrix: 768 0.871 769 -0.000 -0.971 -0.238 770 0.871 771 -0.000 -0.238 0.971 772 0.896 773 1.000 -0.000 0.000 774 occupation matrix before diagonalization: 775 0.896 -0.000 0.000 776 -0.000 0.871 -0.000 777 0.000 -0.000 0.871 778 Atom: 3 Spin: 1 779 eigenvalues and eigenvectors of the occupation matrix: 780 0.871 781 -0.000 -0.971 -0.238 782 0.871 783 -0.000 -0.238 0.971 784 0.896 785 1.000 -0.000 0.000 786 occupation matrix before diagonalization: 787 0.896 -0.000 0.000 788 -0.000 0.871 -0.000 789 0.000 -0.000 0.871 790atom 1 Tr[ns(na)]= 9.3017123 791atom 2 Tr[ns(na)]= 5.2763147 792atom 3 Tr[ns(na)]= 5.2763147 793 --- exit write_nsg --- 794 --- in v_hubbard_extended --- 795Hubbard energy -0.1750 796 ----------------------------- 797 798 total cpu time spent up to now is 2.8 secs 799 800 total energy = -366.86031844 Ry 801 estimated scf accuracy < 0.00018801 Ry 802 803 iteration # 7 ecut= 25.00 Ry beta= 0.70 804 Davidson diagonalization with overlap 805 ethr = 5.88E-07, avg # of iterations = 2.8 806 --- enter write_nsg --- 807 Atom: 1 Spin: 1 808 eigenvalues and eigenvectors of the occupation matrix: 809 0.537 810 -0.000 0.706 0.409 0.290 0.500 811 0.537 812 0.000 0.409 -0.706 -0.500 0.290 813 1.190 814 -1.000 -0.000 -0.000 0.000 0.000 815 1.192 816 0.000 -0.134 -0.562 0.794 0.189 817 1.192 818 0.000 -0.562 0.134 -0.189 0.794 819 occupation matrix before diagonalization: 820 1.190 0.000 0.000 0.000 0.000 821 0.000 0.756 0.000 -0.000 -0.309 822 0.000 0.000 0.756 -0.309 0.000 823 0.000 -0.000 -0.309 0.973 -0.000 824 0.000 -0.309 0.000 -0.000 0.973 825 Atom: 2 Spin: 1 826 eigenvalues and eigenvectors of the occupation matrix: 827 0.872 828 -0.000 -0.971 -0.238 829 0.872 830 -0.000 -0.238 0.971 831 0.896 832 1.000 -0.000 0.000 833 occupation matrix before diagonalization: 834 0.896 -0.000 0.000 835 -0.000 0.872 -0.000 836 0.000 -0.000 0.872 837 Atom: 3 Spin: 1 838 eigenvalues and eigenvectors of the occupation matrix: 839 0.872 840 -0.000 -0.971 -0.238 841 0.872 842 -0.000 -0.238 0.971 843 0.896 844 1.000 -0.000 0.000 845 occupation matrix before diagonalization: 846 0.896 -0.000 0.000 847 -0.000 0.872 -0.000 848 0.000 -0.000 0.872 849atom 1 Tr[ns(na)]= 9.2956972 850atom 2 Tr[ns(na)]= 5.2780800 851atom 3 Tr[ns(na)]= 5.2780800 852 --- exit write_nsg --- 853 --- in v_hubbard_extended --- 854Hubbard energy -0.1758 855 ----------------------------- 856 857 total cpu time spent up to now is 3.0 secs 858 859 total energy = -366.86033342 Ry 860 estimated scf accuracy < 0.00001600 Ry 861 862 iteration # 8 ecut= 25.00 Ry beta= 0.70 863 Davidson diagonalization with overlap 864 ethr = 5.00E-08, avg # of iterations = 3.0 865 --- enter write_nsg --- 866 Atom: 1 Spin: 1 867 eigenvalues and eigenvectors of the occupation matrix: 868 0.536 869 -0.000 0.705 0.410 0.291 0.500 870 0.536 871 0.000 0.410 -0.705 -0.500 0.291 872 1.190 873 -1.000 -0.000 -0.000 0.000 0.000 874 1.192 875 0.000 -0.134 -0.563 0.793 0.189 876 1.192 877 0.000 -0.563 0.134 -0.189 0.793 878 occupation matrix before diagonalization: 879 1.190 0.000 0.000 0.000 0.000 880 0.000 0.756 0.000 -0.000 -0.309 881 0.000 0.000 0.756 -0.309 0.000 882 0.000 -0.000 -0.309 0.972 -0.000 883 0.000 -0.309 0.000 -0.000 0.972 884 Atom: 2 Spin: 1 885 eigenvalues and eigenvectors of the occupation matrix: 886 0.872 887 -0.000 -0.971 -0.238 888 0.872 889 -0.000 -0.238 0.971 890 0.896 891 1.000 -0.000 0.000 892 occupation matrix before diagonalization: 893 0.896 -0.000 0.000 894 -0.000 0.872 -0.000 895 0.000 -0.000 0.872 896 Atom: 3 Spin: 1 897 eigenvalues and eigenvectors of the occupation matrix: 898 0.872 899 -0.000 -0.971 -0.238 900 0.872 901 -0.000 -0.238 0.971 902 0.896 903 1.000 -0.000 0.000 904 occupation matrix before diagonalization: 905 0.896 -0.000 0.000 906 -0.000 0.872 -0.000 907 0.000 -0.000 0.872 908atom 1 Tr[ns(na)]= 9.2927124 909atom 2 Tr[ns(na)]= 5.2790763 910atom 3 Tr[ns(na)]= 5.2790763 911 --- exit write_nsg --- 912 --- in v_hubbard_extended --- 913Hubbard energy -0.1754 914 ----------------------------- 915 916 total cpu time spent up to now is 3.2 secs 917 918 total energy = -366.86033632 Ry 919 estimated scf accuracy < 0.00000125 Ry 920 921 iteration # 9 ecut= 25.00 Ry beta= 0.70 922 Davidson diagonalization with overlap 923 ethr = 3.90E-09, avg # of iterations = 3.0 924 --- enter write_nsg --- 925 Atom: 1 Spin: 1 926 eigenvalues and eigenvectors of the occupation matrix: 927 0.536 928 -0.000 0.703 0.412 0.293 0.500 929 0.536 930 0.000 0.412 -0.703 -0.500 0.293 931 1.190 932 -1.000 -0.000 -0.000 0.000 0.000 933 1.192 934 0.000 -0.134 -0.564 0.793 0.188 935 1.192 936 0.000 -0.564 0.134 -0.188 0.793 937 occupation matrix before diagonalization: 938 1.190 0.000 0.000 0.000 0.000 939 0.000 0.757 0.000 -0.000 -0.309 940 0.000 0.000 0.757 -0.309 0.000 941 0.000 -0.000 -0.309 0.972 -0.000 942 0.000 -0.309 0.000 -0.000 0.972 943 Atom: 2 Spin: 1 944 eigenvalues and eigenvectors of the occupation matrix: 945 0.872 946 -0.000 -0.971 -0.238 947 0.872 948 -0.000 -0.238 0.971 949 0.896 950 1.000 -0.000 0.000 951 occupation matrix before diagonalization: 952 0.896 -0.000 0.000 953 -0.000 0.872 -0.000 954 0.000 -0.000 0.872 955 Atom: 3 Spin: 1 956 eigenvalues and eigenvectors of the occupation matrix: 957 0.872 958 -0.000 -0.971 -0.238 959 0.872 960 -0.000 -0.238 0.971 961 0.896 962 1.000 -0.000 0.000 963 occupation matrix before diagonalization: 964 0.896 -0.000 0.000 965 -0.000 0.872 -0.000 966 0.000 -0.000 0.872 967atom 1 Tr[ns(na)]= 9.2930348 968atom 2 Tr[ns(na)]= 5.2789347 969atom 3 Tr[ns(na)]= 5.2789347 970 --- exit write_nsg --- 971 --- in v_hubbard_extended --- 972Hubbard energy -0.1758 973 ----------------------------- 974 975 total cpu time spent up to now is 3.4 secs 976 977 total energy = -366.86033789 Ry 978 estimated scf accuracy < 0.00000034 Ry 979 980 iteration # 10 ecut= 25.00 Ry beta= 0.70 981 Davidson diagonalization with overlap 982 ethr = 1.07E-09, avg # of iterations = 3.0 983 --- enter write_nsg --- 984 Atom: 1 Spin: 1 985 eigenvalues and eigenvectors of the occupation matrix: 986 0.536 987 -0.000 0.703 0.411 0.293 0.500 988 0.536 989 0.000 0.411 -0.703 -0.500 0.293 990 1.190 991 -1.000 -0.000 -0.000 0.000 0.000 992 1.192 993 0.000 -0.134 -0.564 0.793 0.189 994 1.192 995 0.000 -0.564 0.134 -0.189 0.793 996 occupation matrix before diagonalization: 997 1.190 0.000 0.000 0.000 0.000 998 0.000 0.757 0.000 -0.000 -0.310 999 0.000 0.000 0.757 -0.310 0.000 1000 0.000 -0.000 -0.310 0.971 -0.000 1001 0.000 -0.310 0.000 -0.000 0.971 1002 Atom: 2 Spin: 1 1003 eigenvalues and eigenvectors of the occupation matrix: 1004 0.872 1005 -0.000 -0.971 -0.239 1006 0.872 1007 -0.000 -0.239 0.971 1008 0.896 1009 1.000 -0.000 0.000 1010 occupation matrix before diagonalization: 1011 0.896 -0.000 0.000 1012 -0.000 0.872 -0.000 1013 0.000 -0.000 0.872 1014 Atom: 3 Spin: 1 1015 eigenvalues and eigenvectors of the occupation matrix: 1016 0.872 1017 -0.000 -0.971 -0.238 1018 0.872 1019 -0.000 -0.238 0.971 1020 0.896 1021 1.000 -0.000 0.000 1022 occupation matrix before diagonalization: 1023 0.896 -0.000 0.000 1024 -0.000 0.872 -0.000 1025 0.000 -0.000 0.872 1026atom 1 Tr[ns(na)]= 9.2927078 1027atom 2 Tr[ns(na)]= 5.2790697 1028atom 3 Tr[ns(na)]= 5.2790697 1029 --- exit write_nsg --- 1030 --- in v_hubbard_extended --- 1031Hubbard energy -0.1758 1032 ----------------------------- 1033 1034 total cpu time spent up to now is 3.6 secs 1035 1036 total energy = -366.86033796 Ry 1037 estimated scf accuracy < 0.00000002 Ry 1038 1039 iteration # 11 ecut= 25.00 Ry beta= 0.70 1040 Davidson diagonalization with overlap 1041 ethr = 7.48E-11, avg # of iterations = 2.5 1042 --- enter write_nsg --- 1043 Atom: 1 Spin: 1 1044 eigenvalues and eigenvectors of the occupation matrix: 1045 0.536 1046 -0.000 0.703 0.412 0.293 0.500 1047 0.536 1048 0.000 0.412 -0.703 -0.500 0.293 1049 1.190 1050 -1.000 -0.000 -0.000 0.000 0.000 1051 1.192 1052 0.000 -0.134 -0.564 0.793 0.188 1053 1.192 1054 0.000 -0.564 0.134 -0.188 0.793 1055 occupation matrix before diagonalization: 1056 1.190 0.000 0.000 0.000 0.000 1057 0.000 0.757 0.000 -0.000 -0.310 1058 0.000 0.000 0.757 -0.310 0.000 1059 0.000 -0.000 -0.310 0.971 -0.000 1060 0.000 -0.310 0.000 -0.000 0.971 1061 Atom: 2 Spin: 1 1062 eigenvalues and eigenvectors of the occupation matrix: 1063 0.872 1064 -0.000 -0.971 -0.238 1065 0.872 1066 -0.000 -0.238 0.971 1067 0.896 1068 1.000 -0.000 0.000 1069 occupation matrix before diagonalization: 1070 0.896 -0.000 0.000 1071 -0.000 0.872 -0.000 1072 0.000 -0.000 0.872 1073 Atom: 3 Spin: 1 1074 eigenvalues and eigenvectors of the occupation matrix: 1075 0.872 1076 -0.000 -0.971 -0.239 1077 0.872 1078 -0.000 -0.239 0.971 1079 0.896 1080 1.000 -0.000 0.000 1081 occupation matrix before diagonalization: 1082 0.896 -0.000 0.000 1083 -0.000 0.872 -0.000 1084 0.000 -0.000 0.872 1085atom 1 Tr[ns(na)]= 9.2928223 1086atom 2 Tr[ns(na)]= 5.2790285 1087atom 3 Tr[ns(na)]= 5.2790285 1088 --- exit write_nsg --- 1089 --- in v_hubbard_extended --- 1090Hubbard energy -0.1758 1091 ----------------------------- 1092 1093 total cpu time spent up to now is 3.7 secs 1094 1095 total energy = -366.86033796 Ry 1096 estimated scf accuracy < 3.3E-10 Ry 1097 1098 iteration # 12 ecut= 25.00 Ry beta= 0.70 1099 Davidson diagonalization with overlap 1100 ethr = 1.03E-12, avg # of iterations = 3.2 1101 --- enter write_nsg --- 1102 Atom: 1 Spin: 1 1103 eigenvalues and eigenvectors of the occupation matrix: 1104 0.536 1105 -0.000 0.703 0.411 0.293 0.500 1106 0.536 1107 0.000 0.411 -0.703 -0.500 0.293 1108 1.190 1109 -1.000 -0.000 -0.000 0.000 0.000 1110 1.192 1111 0.000 -0.134 -0.564 0.793 0.188 1112 1.192 1113 0.000 -0.564 0.134 -0.188 0.793 1114 occupation matrix before diagonalization: 1115 1.190 0.000 0.000 0.000 0.000 1116 0.000 0.757 0.000 -0.000 -0.310 1117 0.000 0.000 0.757 -0.310 0.000 1118 0.000 -0.000 -0.310 0.971 -0.000 1119 0.000 -0.310 0.000 -0.000 0.971 1120 Atom: 2 Spin: 1 1121 eigenvalues and eigenvectors of the occupation matrix: 1122 0.872 1123 -0.000 -0.971 -0.238 1124 0.872 1125 -0.000 -0.238 0.971 1126 0.896 1127 1.000 -0.000 0.000 1128 occupation matrix before diagonalization: 1129 0.896 -0.000 0.000 1130 -0.000 0.872 -0.000 1131 0.000 -0.000 0.872 1132 Atom: 3 Spin: 1 1133 eigenvalues and eigenvectors of the occupation matrix: 1134 0.872 1135 -0.000 -0.971 -0.239 1136 0.872 1137 -0.000 -0.239 0.971 1138 0.896 1139 1.000 -0.000 0.000 1140 occupation matrix before diagonalization: 1141 0.896 -0.000 0.000 1142 -0.000 0.872 -0.000 1143 0.000 -0.000 0.872 1144atom 1 Tr[ns(na)]= 9.2928286 1145atom 2 Tr[ns(na)]= 5.2790270 1146atom 3 Tr[ns(na)]= 5.2790270 1147 --- exit write_nsg --- 1148 --- in v_hubbard_extended --- 1149Hubbard energy -0.1758 1150 ----------------------------- 1151 1152 total cpu time spent up to now is 3.9 secs 1153 1154 End of self-consistent calculation 1155 1156 k = 0.0000 0.0000 0.0000 ( 477 PWs) bands (ev): 1157 1158 -88.7532 -45.2720 -44.1103 -44.1103 -33.7496 -9.4574 -7.6830 0.5874 1159 3.5214 3.5214 6.6807 6.6807 8.1441 8.8604 9.1865 9.1865 1160 1161 occupation numbers 1162 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1163 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1164 1165 k = 0.8804 0.5083-0.1764 ( 460 PWs) bands (ev): 1166 1167 -88.7401 -44.2864 -43.5888 -43.4486 -33.6820 -7.9266 -7.6572 0.5492 1168 3.4530 4.6523 5.5256 6.9270 7.0721 7.6825 7.7349 8.4836 1169 1170 occupation numbers 1171 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1172 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1173 1174 k = 0.8804-0.5083-0.3528 ( 450 PWs) bands (ev): 1175 1176 -88.7315 -43.8292 -43.2367 -42.6127 -33.6926 -7.8012 -7.7687 0.5847 1177 4.0841 4.7633 4.9595 7.0502 7.5283 7.7567 7.7950 8.1839 1178 1179 occupation numbers 1180 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1181 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1182 1183 k = 0.0000 0.0000-0.5293 ( 464 PWs) bands (ev): 1184 1185 -88.7451 -44.2083 -44.2083 -42.9078 -33.7134 -9.3933 -7.8411 1.6980 1186 3.5403 3.5403 6.7604 6.7604 7.6538 8.9594 9.1440 9.1440 1187 1188 occupation numbers 1189 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1190 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1191 1192 highest occupied level (ev): 9.1865 1193 1194! total energy = -366.86033797 Ry 1195 estimated scf accuracy < 3.7E-11 Ry 1196 1197 The total energy is the sum of the following terms: 1198 one-electron contribution = -242.41652696 Ry 1199 hartree contribution = 137.40811338 Ry 1200 xc contribution = -50.61427861 Ry 1201 ewald contribution = -211.06189320 Ry 1202 Hubbard energy = -0.17575258 Ry 1203 1204 convergence has been achieved in 12 iterations 1205 1206 Forces acting on atoms (cartesian axes, Ry/au): 1207 1208 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 1209 atom 2 type 2 force = 0.00000000 0.00000000 0.01487623 1210 atom 3 type 2 force = 0.00000000 0.00000000 -0.01487623 1211 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 1212 The non-local contrib. to forces 1213 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 1214 atom 2 type 2 force = 0.00000000 0.00000000 0.80215002 1215 atom 3 type 2 force = 0.00000000 0.00000000 -0.80215002 1216 atom 4 type 3 force = 0.00000000 0.00000000 -0.00000000 1217 The ionic contribution to forces 1218 atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 1219 atom 2 type 2 force = -0.00000000 -0.00000000 -19.35517929 1220 atom 3 type 2 force = -0.00000000 0.00000000 19.35517929 1221 atom 4 type 3 force = -0.00000000 -0.00000000 0.00000000 1222 The local contribution to forces 1223 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 1224 atom 2 type 2 force = 0.00000000 -0.00000000 18.59725726 1225 atom 3 type 2 force = 0.00000000 0.00000000 -18.59725726 1226 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 1227 The core correction contribution to forces 1228 atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 1229 atom 2 type 2 force = 0.00000000 -0.00000000 -0.02172134 1230 atom 3 type 2 force = -0.00000000 0.00000000 0.02172134 1231 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 1232 The Hubbard contrib. to forces 1233 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 1234 atom 2 type 2 force = -0.00000000 0.00000000 -0.00762473 1235 atom 3 type 2 force = -0.00000000 0.00000000 0.00762473 1236 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 1237 The SCF correction term to forces 1238 atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 1239 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000569 1240 atom 3 type 2 force = 0.00000000 0.00000000 0.00000569 1241 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 1242 1243 Total force = 0.021038 Total SCF correction = 0.000008 1244 1245 1246 Computing stress (Cartesian axis) and pressure 1247 1248 total stress (Ry/bohr**3) (kbar) P= -12842.29 1249 -0.08624817 -0.00000000 0.00000000 -12687.54 -0.00 0.00 1250 0.00000000 -0.08624817 -0.00000000 0.00 -12687.54 -0.00 1251 -0.00000000 -0.00000000 -0.08940405 -0.00 -0.00 -13151.79 1252 1253 kinetic stress (kbar) 52538.43 -0.00 0.00 1254 0.00 52538.43 0.00 1255 0.00 0.00 52630.85 1256 1257 local stress (kbar) -87000.14 0.00 -0.00 1258 0.00 -87000.14 0.00 1259 -0.00 0.00 40321.95 1260 1261 nonloc. stress (kbar) 7783.32 0.00 -0.00 1262 0.00 7783.32 0.00 1263 -0.00 0.00 7688.46 1264 1265 hartree stress (kbar) 50299.82 0.00 0.00 1266 0.00 50299.82 0.00 1267 0.00 0.00 -7497.00 1268 1269 exc-cor stress (kbar) -7415.41 -0.00 -0.00 1270 -0.00 -7415.41 -0.00 1271 -0.00 -0.00 -7420.98 1272 1273 corecor stress (kbar) -2784.91 0.00 -0.00 1274 0.00 -2784.91 0.00 1275 -0.00 0.00 -2776.88 1276 1277 ewald stress (kbar) -24360.62 0.00 -0.00 1278 0.00 -24360.62 0.00 1279 -0.00 0.00 -94286.45 1280 1281 hubbard stress (kbar) -1748.03 0.00 0.00 1282 0.00 -1748.03 -0.00 1283 0.00 -0.00 -1811.75 1284 1285 DFT-D stress (kbar) 0.00 0.00 0.00 1286 0.00 0.00 0.00 1287 0.00 0.00 0.00 1288 1289 XDM stress (kbar) 0.00 0.00 0.00 1290 0.00 0.00 0.00 1291 0.00 0.00 0.00 1292 1293 dft-nl stress (kbar) 0.00 0.00 0.00 1294 0.00 0.00 0.00 1295 0.00 0.00 0.00 1296 1297 TS-vdW stress (kbar) 0.00 0.00 0.00 1298 0.00 0.00 0.00 1299 0.00 0.00 0.00 1300 1301 1302 1303 Writing output data file ./LiCoO2.save/ 1304 1305 init_run : 0.64s CPU 0.67s WALL ( 1 calls) 1306 electrons : 2.44s CPU 2.46s WALL ( 1 calls) 1307 forces : 0.11s CPU 0.11s WALL ( 1 calls) 1308 stress : 0.34s CPU 0.34s WALL ( 1 calls) 1309 1310 Called by init_run: 1311 wfcinit : 0.04s CPU 0.04s WALL ( 1 calls) 1312 wfcinit:atom : 0.00s CPU 0.00s WALL ( 4 calls) 1313 wfcinit:wfcr : 0.04s CPU 0.04s WALL ( 4 calls) 1314 potinit : 0.05s CPU 0.06s WALL ( 1 calls) 1315 hinit0 : 0.53s CPU 0.54s WALL ( 1 calls) 1316 1317 Called by electrons: 1318 c_bands : 1.22s CPU 1.23s WALL ( 12 calls) 1319 sum_band : 0.56s CPU 0.56s WALL ( 12 calls) 1320 v_of_rho : 0.41s CPU 0.42s WALL ( 13 calls) 1321 v_h : 0.02s CPU 0.01s WALL ( 13 calls) 1322 v_xc : 0.45s CPU 0.47s WALL ( 15 calls) 1323 newd : 0.24s CPU 0.25s WALL ( 13 calls) 1324 mix_rho : 0.03s CPU 0.03s WALL ( 12 calls) 1325 1326 Called by c_bands: 1327 init_us_2 : 0.03s CPU 0.03s WALL ( 120 calls) 1328 cegterg : 1.14s CPU 1.17s WALL ( 48 calls) 1329 1330 Called by sum_band: 1331 sum_band:wei : 0.00s CPU 0.00s WALL ( 12 calls) 1332 sum_band:loo : 0.20s CPU 0.20s WALL ( 12 calls) 1333 sum_band:buf : 0.00s CPU 0.00s WALL ( 48 calls) 1334 sum_band:ini : 0.01s CPU 0.01s WALL ( 48 calls) 1335 sum_band:cal : 0.01s CPU 0.00s WALL ( 48 calls) 1336 sum_band:bec : 0.00s CPU 0.00s WALL ( 48 calls) 1337 addusdens : 0.32s CPU 0.32s WALL ( 12 calls) 1338 addusd:skk : 0.00s CPU 0.00s WALL ( 36 calls) 1339 addusd:dgemm : 0.09s CPU 0.10s WALL ( 36 calls) 1340 addusd:qvan2 : 0.20s CPU 0.20s WALL ( 36 calls) 1341 1342 Called by *egterg: 1343 cdiaghg : 0.07s CPU 0.07s WALL ( 179 calls) 1344 cegterg:over : 0.02s CPU 0.02s WALL ( 131 calls) 1345 cegterg:upda : 0.02s CPU 0.01s WALL ( 131 calls) 1346 cegterg:last : 0.00s CPU 0.00s WALL ( 48 calls) 1347 h_psi : 1.05s CPU 1.07s WALL ( 183 calls) 1348 s_psi : 0.01s CPU 0.01s WALL ( 195 calls) 1349 g_psi : 0.00s CPU 0.00s WALL ( 131 calls) 1350 1351 Called by h_psi: 1352 h_psi:calbec : 0.02s CPU 0.01s WALL ( 183 calls) 1353 vloc_psi : 0.94s CPU 0.98s WALL ( 183 calls) 1354 add_vuspsi : 0.02s CPU 0.01s WALL ( 183 calls) 1355 vhpsi : 0.06s CPU 0.07s WALL ( 183 calls) 1356 1357 General routines 1358 calbec : 0.04s CPU 0.04s WALL ( 1114 calls) 1359 fft : 0.14s CPU 0.15s WALL ( 192 calls) 1360 ffts : 0.01s CPU 0.00s WALL ( 25 calls) 1361 fftw : 0.98s CPU 1.00s WALL ( 5012 calls) 1362 interpolate : 0.01s CPU 0.01s WALL ( 13 calls) 1363 davcio : 0.00s CPU 0.00s WALL ( 8 calls) 1364 1365 Parallel routines 1366 1367 Hubbard U routines 1368 new_nsg : 0.01s CPU 0.01s WALL ( 12 calls) 1369 alloc_neigh : 0.00s CPU 0.00s WALL ( 1 calls) 1370 vhpsi : 0.06s CPU 0.07s WALL ( 183 calls) 1371 force_hub : 0.01s CPU 0.01s WALL ( 1 calls) 1372 stres_hub : 0.06s CPU 0.06s WALL ( 1 calls) 1373 1374 PWSCF : 4.34s CPU 4.40s WALL 1375 1376 1377 This run was terminated on: 17:53:41 22Apr2020 1378 1379=------------------------------------------------------------------------------= 1380 JOB DONE. 1381=------------------------------------------------------------------------------= 1382