1-------------------------------------------------------------------------- 2[[19423,1],1]: A high-performance Open MPI point-to-point messaging module 3was unable to find any relevant network interfaces: 4 5Module: OpenFabrics (openib) 6 Host: bionano2 7 8Another transport will be used instead, although this may result in 9lower performance. 10 11NOTE: You can disable this warning by setting the MCA parameter 12btl_base_warn_component_unused to 0. 13-------------------------------------------------------------------------- 14 15 Program PWSCF v.6.5Max starts on 6Dec2019 at 14:23:31 16 17 This program is part of the open-source Quantum ESPRESSO suite 18 for quantum simulation of materials; please cite 19 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); 20 "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 21 URL http://www.quantum-espresso.org", 22 in publications or presentations arising from this work. More details at 23 http://www.quantum-espresso.org/quote 24 25 Parallel version (MPI), running on 4 processors 26 27 MPI processes distributed on 1 nodes 28 R & G space division: proc/nbgrp/npool/nimage = 4 29 Reading input from metaGGA-spin.in 30 31 Current dimensions of program PWSCF are: 32 Max number of different atomic species (ntypx) = 10 33 Max number of k-points (npk) = 40000 34 Max angular momentum in pseudopotentials (lmaxx) = 3 35 36 IMPORTANT: XC functional enforced from input : 37 Exchange-correlation= M06L 38 ( 0 0 0 0 0 2 0) 39 Any further DFT definition will be discarded 40 Please, verify this is what you really want 41 42 file Fe.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized 43 44 Subspace diagonalization in iterative solution of the eigenvalue problem: 45 one sub-group per band group will be used 46 scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) 47 48 Message from routine setup: 49 no reason to have ecutrho>4*ecutwfc 50 51 Parallelization info 52 -------------------- 53 sticks: dense smooth PW G-vecs: dense smooth PW 54 Min 164 66 22 2690 682 138 55 Max 165 67 23 2691 684 139 56 Sum 657 265 91 10761 2731 555 57 58 59 60 bravais-lattice index = 3 61 lattice parameter (alat) = 5.4060 a.u. 62 unit-cell volume = 78.9947 (a.u.)^3 63 number of atoms/cell = 1 64 number of atomic types = 1 65 number of electrons = 8.00 66 number of Kohn-Sham states= 8 67 kinetic-energy cutoff = 40.0000 Ry 68 charge density cutoff = 400.0000 Ry 69 convergence threshold = 1.0E-07 70 mixing beta = 0.3000 71 number of iterations used = 8 plain mixing 72 Exchange-correlation= M06L 73 ( 0 0 0 0 0 2 0) 74 75 celldm(1)= 5.406000 celldm(2)= 0.000000 celldm(3)= 0.000000 76 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 77 78 crystal axes: (cart. coord. in units of alat) 79 a(1) = ( 0.500000 0.500000 0.500000 ) 80 a(2) = ( -0.500000 0.500000 0.500000 ) 81 a(3) = ( -0.500000 -0.500000 0.500000 ) 82 83 reciprocal axes: (cart. coord. in units 2 pi/alat) 84 b(1) = ( 1.000000 0.000000 1.000000 ) 85 b(2) = ( -1.000000 1.000000 0.000000 ) 86 b(3) = ( 0.000000 -1.000000 1.000000 ) 87 88 89 PseudoPot. # 1 for Fe read from file: 90 /home/giannozz/q-e-mio/test-suite/..//pseudo/Fe.pbe-mt_fhi.UPF 91 MD5 check sum: b448308748de286228c25f042382555d 92 Pseudo is Norm-conserving, Zval = 8.0 93 Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 94 Using radial grid of 521 points, 3 beta functions with: 95 l(1) = 0 96 l(2) = 2 97 l(3) = 3 98 99 atomic species valence mass pseudopotential 100 Fe 8.00 1.00000 Fe( 1.00) 101 102 Starting magnetic structure 103 atomic species magnetization 104 Fe 0.300 105 106 48 Sym. Ops., with inversion, found 107 108 109 110 Cartesian axes 111 112 site n. atom positions (alat units) 113 1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 114 115 number of k points= 84 Marzari-Vanderbilt smearing, width (Ry)= 0.0100 116 cart. coord. in units 2pi/alat 117 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0004552 118 k( 2) = ( 0.0000000 -0.0769231 0.0769231), wk = 0.0054620 119 k( 3) = ( 0.0000000 -0.1538462 0.1538462), wk = 0.0054620 120 k( 4) = ( 0.0000000 -0.2307692 0.2307692), wk = 0.0054620 121 k( 5) = ( 0.0000000 -0.3076923 0.3076923), wk = 0.0054620 122 k( 6) = ( 0.0000000 -0.3846154 0.3846154), wk = 0.0054620 123 k( 7) = ( 0.0000000 -0.4615385 0.4615385), wk = 0.0054620 124 k( 8) = ( -0.0769231 -0.0769231 0.1538462), wk = 0.0109240 125 k( 9) = ( -0.0769231 -0.1538462 0.2307692), wk = 0.0218480 126 k( 10) = ( -0.0769231 -0.2307692 0.3076923), wk = 0.0218480 127 k( 11) = ( -0.0769231 -0.3076923 0.3846154), wk = 0.0218480 128 k( 12) = ( -0.0769231 -0.3846154 0.4615385), wk = 0.0218480 129 k( 13) = ( -0.0769231 0.5384615 -0.4615385), wk = 0.0109240 130 k( 14) = ( -0.1538462 -0.1538462 0.3076923), wk = 0.0109240 131 k( 15) = ( -0.1538462 -0.2307692 0.3846154), wk = 0.0218480 132 k( 16) = ( -0.1538462 -0.3076923 0.4615385), wk = 0.0218480 133 k( 17) = ( -0.1538462 0.6153846 -0.4615385), wk = 0.0218480 134 k( 18) = ( -0.2307692 -0.2307692 0.4615385), wk = 0.0109240 135 k( 19) = ( -0.2307692 0.6923077 -0.4615385), wk = 0.0218480 136 k( 20) = ( -0.2307692 0.6153846 -0.3846154), wk = 0.0109240 137 k( 21) = ( -0.3076923 0.6923077 -0.3846154), wk = 0.0109240 138 k( 22) = ( 0.0000000 0.0000000 0.1538462), wk = 0.0027310 139 k( 23) = ( 0.0000000 -0.0769231 0.2307692), wk = 0.0109240 140 k( 24) = ( 0.0000000 -0.1538462 0.3076923), wk = 0.0109240 141 k( 25) = ( 0.0000000 -0.2307692 0.3846154), wk = 0.0109240 142 k( 26) = ( 0.0000000 -0.3076923 0.4615385), wk = 0.0109240 143 k( 27) = ( 0.0000000 -0.3846154 0.5384615), wk = 0.0109240 144 k( 28) = ( -0.0769231 -0.0769231 0.3076923), wk = 0.0109240 145 k( 29) = ( -0.0769231 -0.1538462 0.3846154), wk = 0.0218480 146 k( 30) = ( -0.0769231 -0.2307692 0.4615385), wk = 0.0218480 147 k( 31) = ( -0.0769231 -0.3076923 0.5384615), wk = 0.0218480 148 k( 32) = ( -0.0769231 0.6153846 -0.3846154), wk = 0.0109240 149 k( 33) = ( -0.1538462 0.1538462 0.1538462), wk = 0.0036413 150 k( 34) = ( -0.1538462 -0.1538462 0.4615385), wk = 0.0109240 151 k( 35) = ( -0.1538462 -0.2307692 0.5384615), wk = 0.0218480 152 k( 36) = ( -0.1538462 0.6923077 -0.3846154), wk = 0.0218480 153 k( 37) = ( -0.2307692 0.2307692 0.1538462), wk = 0.0109240 154 k( 38) = ( -0.2307692 0.7692308 -0.3846154), wk = 0.0109240 155 k( 39) = ( -0.2307692 0.6923077 -0.3076923), wk = 0.0109240 156 k( 40) = ( -0.3076923 0.3076923 0.1538462), wk = 0.0109240 157 k( 41) = ( -0.3076923 0.2307692 0.2307692), wk = 0.0109240 158 k( 42) = ( -0.3846154 0.3846154 0.1538462), wk = 0.0109240 159 k( 43) = ( -0.3846154 0.3076923 0.2307692), wk = 0.0218480 160 k( 44) = ( 0.5384615 -0.5384615 0.1538462), wk = 0.0109240 161 k( 45) = ( 0.5384615 -0.6153846 0.2307692), wk = 0.0218480 162 k( 46) = ( 0.5384615 -0.6923077 0.3076923), wk = 0.0109240 163 k( 47) = ( 0.4615385 -0.5384615 0.2307692), wk = 0.0109240 164 k( 48) = ( 0.4615385 -0.6153846 0.3076923), wk = 0.0218480 165 k( 49) = ( 0.3846154 -0.6153846 0.3846154), wk = 0.0036413 166 k( 50) = ( 0.0000000 0.0000000 0.3076923), wk = 0.0027310 167 k( 51) = ( 0.0000000 -0.0769231 0.3846154), wk = 0.0109240 168 k( 52) = ( 0.0000000 -0.1538462 0.4615385), wk = 0.0109240 169 k( 53) = ( 0.0000000 -0.2307692 0.5384615), wk = 0.0109240 170 k( 54) = ( 0.0000000 -0.3076923 0.6153846), wk = 0.0109240 171 k( 55) = ( -0.0769231 -0.0769231 0.4615385), wk = 0.0109240 172 k( 56) = ( -0.0769231 -0.1538462 0.5384615), wk = 0.0218480 173 k( 57) = ( -0.0769231 -0.2307692 0.6153846), wk = 0.0218480 174 k( 58) = ( -0.0769231 0.6923077 -0.3076923), wk = 0.0109240 175 k( 59) = ( -0.1538462 -0.1538462 0.6153846), wk = 0.0109240 176 k( 60) = ( -0.1538462 0.7692308 -0.3076923), wk = 0.0218480 177 k( 61) = ( -0.2307692 0.7692308 -0.2307692), wk = 0.0036413 178 k( 62) = ( -0.3076923 0.3076923 0.3076923), wk = 0.0036413 179 k( 63) = ( 0.6153846 -0.6153846 0.3076923), wk = 0.0109240 180 k( 64) = ( 0.5384615 -0.5384615 0.3076923), wk = 0.0109240 181 k( 65) = ( 0.5384615 -0.6153846 0.3846154), wk = 0.0109240 182 k( 66) = ( 0.4615385 -0.5384615 0.3846154), wk = 0.0109240 183 k( 67) = ( 0.0000000 0.0000000 0.4615385), wk = 0.0027310 184 k( 68) = ( 0.0000000 -0.0769231 0.5384615), wk = 0.0109240 185 k( 69) = ( 0.0000000 -0.1538462 0.6153846), wk = 0.0109240 186 k( 70) = ( 0.0000000 -0.2307692 0.6923077), wk = 0.0109240 187 k( 71) = ( -0.0769231 -0.0769231 0.6153846), wk = 0.0109240 188 k( 72) = ( -0.0769231 -0.1538462 0.6923077), wk = 0.0218480 189 k( 73) = ( -0.0769231 0.7692308 -0.2307692), wk = 0.0109240 190 k( 74) = ( -0.1538462 0.8461538 -0.2307692), wk = 0.0109240 191 k( 75) = ( 0.5384615 -0.5384615 0.4615385), wk = 0.0036413 192 k( 76) = ( 0.0000000 0.0000000 0.6153846), wk = 0.0027310 193 k( 77) = ( 0.0000000 -0.0769231 0.6923077), wk = 0.0109240 194 k( 78) = ( 0.0000000 -0.1538462 0.7692308), wk = 0.0109240 195 k( 79) = ( -0.0769231 -0.0769231 0.7692308), wk = 0.0109240 196 k( 80) = ( -0.0769231 0.8461538 -0.1538462), wk = 0.0109240 197 k( 81) = ( 0.0000000 0.0000000 0.7692308), wk = 0.0027310 198 k( 82) = ( 0.0000000 -0.0769231 0.8461538), wk = 0.0109240 199 k( 83) = ( -0.0769231 0.9230769 -0.0769231), wk = 0.0036413 200 k( 84) = ( 0.0000000 0.0000000 0.9230769), wk = 0.0027310 201 202 Dense grid: 10761 G-vectors FFT dimensions: ( 30, 30, 30) 203 204 Smooth grid: 2731 G-vectors FFT dimensions: ( 20, 20, 20) 205 206 Estimated max dynamical RAM per process > 7.28 MB 207 208 Estimated total dynamical RAM > 29.13 MB 209 Generating pointlists ... 210 new r_m : 0.3572 (alat units) 1.9312 (a.u.) for type 1 211 212 Initial potential from superposition of free atoms 213 214 starting charge 7.99963, renormalised to 8.00000 215 Starting wfcs are 16 randomized atomic wfcs 216 217 total cpu time spent up to now is 0.7 secs 218 219 Self-consistent Calculation 220 221 iteration # 1 ecut= 40.00 Ry beta= 0.30 222 Davidson diagonalization with overlap 223 ethr = 1.00E-02, avg # of iterations = 3.9 224 225 total cpu time spent up to now is 2.2 secs 226 227 total energy = -38.10037327 Ry 228 Harris-Foulkes estimate = -37.86842735 Ry 229 estimated scf accuracy < 12.73860113 Ry 230 231 total magnetization = 3.84 Bohr mag/cell 232 absolute magnetization = 3.98 Bohr mag/cell 233 234 iteration # 2 ecut= 40.00 Ry beta= 0.30 235 Davidson diagonalization with overlap 236 ethr = 1.00E-02, avg # of iterations = 2.1 237 238 total cpu time spent up to now is 3.3 secs 239 240 total energy = -38.58878780 Ry 241 Harris-Foulkes estimate = -38.58506933 Ry 242 estimated scf accuracy < 203.27561700 Ry 243 244 total magnetization = 2.85 Bohr mag/cell 245 absolute magnetization = 2.98 Bohr mag/cell 246 247 iteration # 3 ecut= 40.00 Ry beta= 0.30 248 Davidson diagonalization with overlap 249 ethr = 1.00E-02, avg # of iterations = 1.0 250 251 total cpu time spent up to now is 4.1 secs 252 253 total energy = -38.59625358 Ry 254 Harris-Foulkes estimate = -38.59035761 Ry 255 estimated scf accuracy < 167.09106533 Ry 256 257 total magnetization = 2.91 Bohr mag/cell 258 absolute magnetization = 3.06 Bohr mag/cell 259 260 iteration # 4 ecut= 40.00 Ry beta= 0.30 261 Davidson diagonalization with overlap 262 ethr = 1.00E-02, avg # of iterations = 1.3 263 264 negative rho (up,down): 0.000E+00 3.062E-07 265 266 total cpu time spent up to now is 4.9 secs 267 268 total energy = -38.68454259 Ry 269 Harris-Foulkes estimate = -38.67035678 Ry 270 estimated scf accuracy < 16.73646280 Ry 271 272 total magnetization = 3.41 Bohr mag/cell 273 absolute magnetization = 3.65 Bohr mag/cell 274 275 iteration # 5 ecut= 40.00 Ry beta= 0.30 276 Davidson diagonalization with overlap 277 ethr = 1.00E-02, avg # of iterations = 1.0 278 279 negative rho (up,down): 6.608E-07 1.247E-07 280 281 total cpu time spent up to now is 5.7 secs 282 283 total energy = -38.67099847 Ry 284 Harris-Foulkes estimate = -38.68921424 Ry 285 estimated scf accuracy < 26.67513205 Ry 286 287 total magnetization = 3.50 Bohr mag/cell 288 absolute magnetization = 3.80 Bohr mag/cell 289 290 iteration # 6 ecut= 40.00 Ry beta= 0.30 291 Davidson diagonalization with overlap 292 ethr = 1.00E-02, avg # of iterations = 1.0 293 294 total cpu time spent up to now is 6.5 secs 295 296 total energy = -38.59810094 Ry 297 Harris-Foulkes estimate = -38.68480609 Ry 298 estimated scf accuracy < 70.97890368 Ry 299 300 total magnetization = 3.35 Bohr mag/cell 301 absolute magnetization = 3.56 Bohr mag/cell 302 303 iteration # 7 ecut= 40.00 Ry beta= 0.30 304 Davidson diagonalization with overlap 305 ethr = 1.00E-02, avg # of iterations = 1.0 306 307 total cpu time spent up to now is 7.3 secs 308 309 total energy = -38.63954678 Ry 310 Harris-Foulkes estimate = -38.65388260 Ry 311 estimated scf accuracy < 1.28841864 Ry 312 313 total magnetization = 3.69 Bohr mag/cell 314 absolute magnetization = 4.03 Bohr mag/cell 315 316 iteration # 8 ecut= 40.00 Ry beta= 0.30 317 Davidson diagonalization with overlap 318 ethr = 1.00E-02, avg # of iterations = 1.0 319 320 total cpu time spent up to now is 8.1 secs 321 322 total energy = -38.64865610 Ry 323 Harris-Foulkes estimate = -38.64167579 Ry 324 estimated scf accuracy < 0.12351333 Ry 325 326 total magnetization = 3.74 Bohr mag/cell 327 absolute magnetization = 4.10 Bohr mag/cell 328 329 iteration # 9 ecut= 40.00 Ry beta= 0.30 330 Davidson diagonalization with overlap 331 ethr = 1.54E-03, avg # of iterations = 1.0 332 333 total cpu time spent up to now is 8.9 secs 334 335 total energy = -38.63132474 Ry 336 Harris-Foulkes estimate = -38.64893155 Ry 337 estimated scf accuracy < 0.52894369 Ry 338 339 total magnetization = 3.72 Bohr mag/cell 340 absolute magnetization = 4.08 Bohr mag/cell 341 342 iteration # 10 ecut= 40.00 Ry beta= 0.30 343 Davidson diagonalization with overlap 344 ethr = 1.54E-03, avg # of iterations = 1.0 345 346 total cpu time spent up to now is 9.7 secs 347 348 total energy = -38.63370864 Ry 349 Harris-Foulkes estimate = -38.63286213 Ry 350 estimated scf accuracy < 0.03374614 Ry 351 352 total magnetization = 3.77 Bohr mag/cell 353 absolute magnetization = 4.14 Bohr mag/cell 354 355 iteration # 11 ecut= 40.00 Ry beta= 0.30 356 Davidson diagonalization with overlap 357 ethr = 4.22E-04, avg # of iterations = 1.1 358 359 total cpu time spent up to now is 10.5 secs 360 361 total energy = -38.63141455 Ry 362 Harris-Foulkes estimate = -38.63375373 Ry 363 estimated scf accuracy < 0.04680864 Ry 364 365 total magnetization = 3.77 Bohr mag/cell 366 absolute magnetization = 4.14 Bohr mag/cell 367 368 iteration # 12 ecut= 40.00 Ry beta= 0.30 369 Davidson diagonalization with overlap 370 ethr = 4.22E-04, avg # of iterations = 1.0 371 372 total cpu time spent up to now is 11.3 secs 373 374 total energy = -38.63154973 Ry 375 Harris-Foulkes estimate = -38.63145639 Ry 376 estimated scf accuracy < 0.01603051 Ry 377 378 total magnetization = 3.77 Bohr mag/cell 379 absolute magnetization = 4.16 Bohr mag/cell 380 381 iteration # 13 ecut= 40.00 Ry beta= 0.30 382 Davidson diagonalization with overlap 383 ethr = 2.00E-04, avg # of iterations = 1.0 384 385 total cpu time spent up to now is 12.1 secs 386 387 total energy = -38.62862805 Ry 388 Harris-Foulkes estimate = -38.63155344 Ry 389 estimated scf accuracy < 0.01734818 Ry 390 391 total magnetization = 3.77 Bohr mag/cell 392 absolute magnetization = 4.16 Bohr mag/cell 393 394 iteration # 14 ecut= 40.00 Ry beta= 0.30 395 Davidson diagonalization with overlap 396 ethr = 2.00E-04, avg # of iterations = 1.0 397 398 total cpu time spent up to now is 12.9 secs 399 400 total energy = -38.62849560 Ry 401 Harris-Foulkes estimate = -38.62866818 Ry 402 estimated scf accuracy < 0.00046301 Ry 403 404 total magnetization = 3.77 Bohr mag/cell 405 absolute magnetization = 4.17 Bohr mag/cell 406 407 iteration # 15 ecut= 40.00 Ry beta= 0.30 408 Davidson diagonalization with overlap 409 ethr = 5.79E-06, avg # of iterations = 2.2 410 411 total cpu time spent up to now is 13.8 secs 412 413 total energy = -38.62783922 Ry 414 Harris-Foulkes estimate = -38.62849753 Ry 415 estimated scf accuracy < 0.00035434 Ry 416 417 total magnetization = 3.77 Bohr mag/cell 418 absolute magnetization = 4.17 Bohr mag/cell 419 420 iteration # 16 ecut= 40.00 Ry beta= 0.30 421 Davidson diagonalization with overlap 422 ethr = 4.43E-06, avg # of iterations = 1.0 423 424 total cpu time spent up to now is 14.6 secs 425 426 total energy = -38.62769305 Ry 427 Harris-Foulkes estimate = -38.62784220 Ry 428 estimated scf accuracy < 0.00002203 Ry 429 430 total magnetization = 3.77 Bohr mag/cell 431 absolute magnetization = 4.17 Bohr mag/cell 432 433 iteration # 17 ecut= 40.00 Ry beta= 0.30 434 Davidson diagonalization with overlap 435 ethr = 2.75E-07, avg # of iterations = 1.2 436 437 total cpu time spent up to now is 15.5 secs 438 439 total energy = -38.62762133 Ry 440 Harris-Foulkes estimate = -38.62769352 Ry 441 estimated scf accuracy < 0.00001451 Ry 442 443 total magnetization = 3.77 Bohr mag/cell 444 absolute magnetization = 4.17 Bohr mag/cell 445 446 iteration # 18 ecut= 40.00 Ry beta= 0.30 447 Davidson diagonalization with overlap 448 ethr = 1.81E-07, avg # of iterations = 1.0 449 450 total cpu time spent up to now is 16.3 secs 451 452 total energy = -38.62774699 Ry 453 Harris-Foulkes estimate = -38.62762157 Ry 454 estimated scf accuracy < 0.00003065 Ry 455 456 total magnetization = 3.77 Bohr mag/cell 457 absolute magnetization = 4.17 Bohr mag/cell 458 459 iteration # 19 ecut= 40.00 Ry beta= 0.30 460 Davidson diagonalization with overlap 461 ethr = 1.81E-07, avg # of iterations = 1.0 462 463 total cpu time spent up to now is 17.1 secs 464 465 total energy = -38.62767266 Ry 466 Harris-Foulkes estimate = -38.62774708 Ry 467 estimated scf accuracy < 0.00000011 Ry 468 469 total magnetization = 3.77 Bohr mag/cell 470 absolute magnetization = 4.17 Bohr mag/cell 471 472 iteration # 20 ecut= 40.00 Ry beta= 0.30 473 Davidson diagonalization with overlap 474 ethr = 1.33E-09, avg # of iterations = 1.6 475 476 total cpu time spent up to now is 18.0 secs 477 478 total energy = -38.62771616 Ry 479 Harris-Foulkes estimate = -38.62767270 Ry 480 estimated scf accuracy < 0.00000405 Ry 481 482 total magnetization = 3.77 Bohr mag/cell 483 absolute magnetization = 4.17 Bohr mag/cell 484 485 iteration # 21 ecut= 40.00 Ry beta= 0.30 486 Davidson diagonalization with overlap 487 ethr = 1.33E-09, avg # of iterations = 1.6 488 489 Magnetic moment per site: 490 atom: 1 charge: 6.1702 magn: 3.9578 constr: 0.0000 491 492 total cpu time spent up to now is 18.9 secs 493 494 End of self-consistent calculation 495 496 Number of k-points >= 100: set verbosity='high' to print the bands. 497 498 the Fermi energy is 17.6959 ev 499 500! total energy = -38.62771706 Ry 501 Harris-Foulkes estimate = -38.62771619 Ry 502 estimated scf accuracy < 0.00000006 Ry 503 504 The total energy is the sum of the following terms: 505 506 one-electron contribution = 8.15988870 Ry 507 hartree contribution = 4.57873478 Ry 508 xc contribution = -8.28260229 Ry 509 ewald contribution = -43.08378483 Ry 510 smearing contrib. (-TS) = 0.00004659 Ry 511 512 total magnetization = 3.77 Bohr mag/cell 513 absolute magnetization = 4.17 Bohr mag/cell 514 515 convergence has been achieved in 21 iterations 516 Writing meta-gga kinetic term 517 518 Writing output data file ./pwscf.save/ 519 Writing meta-gga kinetic term 520 521 init_run : 0.57s CPU 0.61s WALL ( 1 calls) 522 electrons : 16.59s CPU 18.16s WALL ( 1 calls) 523 524 Called by init_run: 525 wfcinit : 0.53s CPU 0.57s WALL ( 1 calls) 526 potinit : 0.01s CPU 0.01s WALL ( 1 calls) 527 hinit0 : 0.01s CPU 0.01s WALL ( 1 calls) 528 529 Called by electrons: 530 c_bands : 13.73s CPU 15.01s WALL ( 21 calls) 531 sum_band : 2.63s CPU 2.89s WALL ( 21 calls) 532 v_of_rho : 0.19s CPU 0.22s WALL ( 22 calls) 533 mix_rho : 0.03s CPU 0.04s WALL ( 21 calls) 534 535 Called by c_bands: 536 init_us_2 : 0.20s CPU 0.22s WALL ( 7224 calls) 537 cegterg : 13.41s CPU 14.65s WALL ( 3528 calls) 538 539 Called by sum_band: 540 541 Called by *egterg: 542 h_psi : 10.26s CPU 11.21s WALL ( 8423 calls) 543 g_psi : 0.02s CPU 0.02s WALL ( 4727 calls) 544 cdiaghg : 2.61s CPU 2.85s WALL ( 8255 calls) 545 546 Called by h_psi: 547 h_psi:calbec : 0.13s CPU 0.15s WALL ( 8423 calls) 548 vloc_psi : 2.51s CPU 2.74s WALL ( 8423 calls) 549 add_vuspsi : 0.07s CPU 0.08s WALL ( 8423 calls) 550 h_psi_meta : 7.50s CPU 8.20s WALL ( 8423 calls) 551 552 General routines 553 calbec : 0.12s CPU 0.13s WALL ( 8423 calls) 554 fft : 0.07s CPU 0.08s WALL ( 667 calls) 555 ffts : 0.01s CPU 0.01s WALL ( 172 calls) 556 fftw : 10.90s CPU 11.92s WALL ( 616336 calls) 557 interpolate : 0.01s CPU 0.02s WALL ( 88 calls) 558 559 Parallel routines 560 fft_scatt_xy : 1.56s CPU 1.72s WALL ( 617175 calls) 561 fft_scatt_yz : 4.77s CPU 5.24s WALL ( 617175 calls) 562 563 PWSCF : 17.26s CPU 18.91s WALL 564 565 566 This run was terminated on: 14:23:50 6Dec2019 567 568=------------------------------------------------------------------------------= 569 JOB DONE. 570=------------------------------------------------------------------------------= 571