1 RUNNING , /home/giannozz/q-e-pseudolib/test-suite/..//bin/cp.x -input o2-us-para-pbe-5.in 2 3 Program CP v.6.5 starts on 24Apr2020 at 20:25:35 4 5 This program is part of the open-source Quantum ESPRESSO suite 6 for quantum simulation of materials; please cite 7 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); 8 "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 9 URL http://www.quantum-espresso.org", 10 in publications or presentations arising from this work. More details at 11 http://www.quantum-espresso.org/quote 12 13 Parallel version (MPI), running on 1 processors 14 15 MPI processes distributed on 1 nodes 16 Fft bands division: nmany = 1 17 Reading input from o2-us-para-pbe-5.in 18 19 Job Title: O2 Crystal 20 21 22 Atomic Pseudopotentials Parameters 23 ---------------------------------- 24 25 Reading pseudopotential for specie # 1 from file : 26 /home/giannozz/q-e-pseudolib/test-suite/..//pseudo/O.pbe-rrkjus.UPF 27 file type is UPF v.2 28 file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized 29 30 31 Main Simulation Parameters (from input) 32 --------------------------------------- 33 Restart Mode = 1 restart 34 Number of MD Steps = 100 35 Print out every 10 MD Steps 36 Reads from unit = 53 37 Writes to unit = 53 38 MD Simulation time step = 12.00 39 Electronic fictitious mass (emass) = 900.00 40 emass cut-off = 2.80 41 42 Simulation Cell Parameters (from input) 43 external pressure = 0.00 [KBar] 44 wmass (calculated) = 4432.73 [AU] 45 ibrav = 14 46 alat = 12.00000000 47 a1 = 12.00000000 0.00000000 0.00000000 48 a2 = 0.00000000 12.00000000 0.00000000 49 a3 = 0.00000000 0.00000000 12.00000000 50 51 b1 = 0.08333333 0.00000000 0.00000000 52 b2 = 0.00000000 0.08333333 0.00000000 53 b3 = 0.00000000 0.00000000 0.08333333 54 omega = 1728.00000000 55 56 Energy Cut-offs 57 --------------- 58 Ecutwfc = 30.0 Ry, Ecutrho = 240.0 Ry, Ecuts = 120.0 Ry 59 Gcutwfc = 10.5 , Gcutrho = 29.6 Gcuts = 20.9 60 NOTA BENE: refg, mmx = 0.050000 5760 61 Eigenvalues calculated without the kinetic term contribution 62 Orthog. with lagrange multipliers : eps = 0.10E-08, max = 30 63 Electron dynamics with newton equations 64 Electron dynamics : the temperature is not controlled 65 66 Electronic states 67 ----------------- 68 Local Spin Density calculation 69 Number of Electrons= 12 70 Spins up = 7, occupations: 71 1.00 1.00 1.00 1.00 1.00 1.00 1.00 72 Spins down = 5, occupations: 73 1.00 1.00 1.00 1.00 1.00 74 75 76 Exchange and correlations functionals 77 ------------------------------------- 78 Exchange-correlation= SLA PW PBE PBE 79 ( 1 4 3 4 0 0 0) 80 81 82 Ions Simulation Parameters 83 -------------------------- 84 Ions are allowed to move 85 Ions dynamics with newton equations 86 the temperature is computed for 6 degrees of freedom 87 ion dynamics with fricp = 0.0000 and greasp = 1.0000 88 Zero initial momentum for ions 89 Ionic position (from input) 90 sorted by specie, and converted to real a.u. coordinates 91 Species 1 atoms = 2 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 1.00 (a.u.) 92 3.260309 2.287244 5.163090 93 3.260309 2.287244 7.479148 94 Ionic position will be re-read from restart file 95 96 All atoms are allowed to move 97 Ionic temperature is not controlled 98 99 100 Cell Dynamics Parameters (from STDIN) 101 ------------------------------------- 102 internal stress tensor calculated 103 Starting cell generated from CELLDM 104 Cell parameters will be re-read from restart file 105 Constant VOLUME Molecular dynamics 106 cell parameters are not allowed to move 107 108 Verbosity: iverbosity = 1 109 110 111 112 Simulation dimensions initialization 113 ------------------------------------ 114 115 unit vectors of full simulation cell 116 in real space: in reciprocal space (units 2pi/alat): 117 1 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000 118 2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000 119 3 0.0000 0.0000 12.0000 0.0000 0.0000 1.0000 120 121 G-vector sticks info 122 -------------------- 123 sticks: dense smooth PW G-vecs: dense smooth PW 124 Sum 2749 1369 349 108671 38401 4801 125 126 127 Real Mesh 128 --------- 129 Global Dimensions Local Dimensions Processor Grid 130 .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 131 60 60 60 60 60 60 1 1 1 132 Array leading dimensions ( nr1x, nr2x, nr3x ) = 60 60 60 133 Local number of cell to store the grid ( nrxx ) = 216000 134 Number of x-y planes for each processors: 135 | 60, 60 | 136 137 Smooth Real Mesh 138 ---------------- 139 Global Dimensions Local Dimensions Processor Grid 140 .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 141 45 45 45 45 45 45 1 1 1 142 Array leading dimensions ( nr1x, nr2x, nr3x ) = 45 45 45 143 Local number of cell to store the grid ( nrxx ) = 91125 144 Number of x-y planes for each processors: 145 | 45, 45 | 146 147 Small Box Real Mesh 148 ------------------- 149 Global Dimensions Local Dimensions Processor Grid 150 .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 151 24 24 24 24 24 24 1 1 1 152 Array leading dimensions ( nr1x, nr2x, nr3x ) = 24 24 24 153 Local number of cell to store the grid ( nrxx ) = 13824 154 155 unit vectors of box grid cell 156 in real space: in reciprocal space: 157 4.8000 0.0000 0.0000 1.0000 0.0000 0.0000 158 0.0000 4.8000 0.0000 0.0000 1.0000 0.0000 159 0.0000 0.0000 4.8000 0.0000 0.0000 1.0000 160 161 Reciprocal Space Mesh 162 --------------------- 163 Large Mesh 164 Global(ngm_g) MinLocal MaxLocal Average 165 54336 54336 54336 54336.00 166 Smooth Mesh 167 Global(ngms_g) MinLocal MaxLocal Average 168 19201 19201 19201 19201.00 169 Wave function Mesh 170 Global(ngw_g) MinLocal MaxLocal Average 171 2401 2401 2401 2401.00 172 173 Small box Mesh 174 ngb = 3490 not distributed to processors 175 176 177 System geometry initialization 178 ------------------------------ 179 cell parameters read from restart file 180 ibrav = 14 cell parameters 181 182 183 cell at current step : h(t) 184 12.00000 0.00000 0.00000 185 0.00000 12.00000 0.00000 186 0.00000 0.00000 12.00000 187 188 cell at previous step : h(t-dt) 189 12.00000 0.00000 0.00000 190 0.00000 12.00000 0.00000 191 0.00000 0.00000 12.00000 192 193 194 unit vectors of box grid cell 195 in real space: in reciprocal space: 196 4.8000 0.0000 0.0000 1.0000 0.0000 0.0000 197 0.0000 4.8000 0.0000 0.0000 1.0000 0.0000 198 0.0000 0.0000 4.8000 0.0000 0.0000 1.0000 199 200 Matrix Multiplication Performances 201 ortho mmul, time for parallel driver = 0.00000 with 1 procs 202 203 Constraints matrixes will be distributed block like on 204 ortho sub-group = 1* 1 procs 205 206 207 208 Pseudopotentials initialization 209 ------------------------------- 210is, nh(is), ngb, kkbeta, lmaxq = 1 8 3490 865 3 211 212 qqq 213 -0.1022 0.5410 0.0000 0.0000 214 0.5410 -2.5883 0.0000 0.0000 215 0.0000 0.0000 0.2297 0.2861 216 0.0000 0.0000 0.2861 0.3565 217 218 219 220 Common initialization 221 222 Specie: 1 223 1 indv= 1 ang. mom= 0 224 2 indv= 2 ang. mom= 0 225 3 indv= 3 ang. mom= 1 226 4 indv= 3 ang. mom= 1 227 5 indv= 3 ang. mom= 1 228 6 indv= 4 ang. mom= 1 229 7 indv= 4 ang. mom= 1 230 8 indv= 4 ang. mom= 1 231 232 dion 233 0.4798 -1.3236 0.0000 0.0000 234 -1.3236 2.2757 0.0000 0.0000 235 0.0000 0.0000 0.6278 0.8512 236 0.0000 0.0000 0.8512 1.1500 237 238 Cell parameters from input file are used in electron mass preconditioning 239 init_tpiba2= 0.27415568 240 241 Short Legend and Physical Units in the Output 242 --------------------------------------------- 243 NFI [int] - step index 244 EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics 245 TEMPH [K] - Temperature of the fictitious cell dynamics 246 TEMP [K] - Ionic temperature 247 ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian) 248 ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V ) 249 ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell 250 ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian 251 252 Ionic velocities set to zero 253 Electronic velocities set to zero 254 255 formf: eself= 28.72384 256 formf: vps(g=0)= -0.0087653 rhops(g=0)= -0.0034722 257 formf: vps(g=0)= -0.0084059 rhops(g=0)= -0.0032422 258 formf: vps(g=0)= -0.0084059 rhops(g=0)= -0.0032422 259 formf: vps(g=0)= -0.0084059 rhops(g=0)= -0.0032422 260 formf: vps(g=0)= -0.0080624 rhops(g=0)= -0.0030274 261 formf: sum_g vps(g)= -2.4887968 sum_g rhops(g)= -0.5404975 262 Delta V(G=0): 0.021817Ry, 0.593660eV 263 264 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 265 211 0.000004056844545 0.0 2.92 -31.711984476009 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-31.726774768498 -31.716500077763 -31.712006467752 0.0000 0.0000 0.0000 0.0000 350 293 0.003982420433434 0.0 936.75 -31.724878877974 -31.724878877974 -31.715979347800 -31.711996927366 0.0000 0.0000 0.0000 0.0000 351 294 0.003423313971029 0.0 808.01 -31.723089513157 -31.723089513157 -31.715413091407 -31.711989777436 0.0000 0.0000 0.0000 0.0000 352 295 0.002855688493952 0.0 692.35 -31.721419332563 -31.721419332563 -31.714841665422 -31.711985976928 0.0000 0.0000 0.0000 0.0000 353 296 0.002320294179897 0.0 585.89 -31.719871061176 -31.719871061176 -31.714304862882 -31.711984568702 0.0000 0.0000 0.0000 0.0000 354 297 0.001850059957630 0.0 485.41 -31.718445649991 -31.718445649991 -31.713834078938 -31.711984018981 0.0000 0.0000 0.0000 0.0000 355 298 0.001465415734117 0.0 389.61 -31.717150528706 -31.717150528706 -31.713449063089 -31.711983647355 0.0000 0.0000 0.0000 0.0000 356 299 0.001169771314344 0.0 299.48 -31.716002684195 -31.716002684195 -31.713157464957 -31.711987693642 0.0000 0.0000 0.0000 0.0000 357 358 * Physical Quantities at step: 300 359 360 from rhoofr: total integrated electronic density 361 spin up 362 in g-space = 7.000000 in r-space = 7.000000 363 spin down 364 in g-space = 5.000000 in r-space = 5.000000 365 Total Electronic Pressure (GPa) -9.93800 300 366 Pressure of Nuclei (GPa) 0.02341 300 367 Pressure Total (GPa) -2.23893 300 368 369 Spin contamination: s(s+1)= 2.01 (Slater) 2.03 (Becke) 2.00 (expected) 370 371 372 total energy = -31.71500374351 Hartree a.u. 373 kinetic energy = 12.93586 Hartree a.u. 374 electrostatic energy = -28.57535 Hartree a.u. 375 esr = 0.07525 Hartree a.u. 376 eself = 28.72384 Hartree a.u. 377 pseudopotential energy = -16.25396 Hartree a.u. 378 n-l pseudopotential energy = 6.83549 Hartree a.u. 379 exchange-correlation energy = -6.65704 Hartree a.u. 380 average potential = 0.00000 Hartree a.u. 381 382 383 384 Eigenvalues (eV), kp = 1 , spin = 1 385 386 -28.92 -22.19 -12.70 -11.78 -11.78 -8.23 -8.23 387 388 Eigenvalues (eV), kp = 1 , spin = 2 389 390 -27.48 -20.30 -11.95 -9.79 -9.79 391 392 393 CELL_PARAMETERS 394 12.00000000 0.00000000 0.00000000 395 0.00000000 12.00000000 0.00000000 396 0.00000000 0.00000000 12.00000000 397 398 System Density [g/cm^3] : 0.2075203704 399 400 401 System Volume [A.U.^3] : 1728.0000000000 402 403 404 Center of mass square displacement (a.u.): 0.023884 405 406 Total stress (GPa) 407 -0.03993431 0.14373935 0.62847131 408 0.14373935 -0.26760677 -1.31501862 409 0.62847302 -1.31502217 -6.40926041 410 ATOMIC_POSITIONS 411 O 0.32511676836236E+01 0.20250907271137E+01 0.49138154653879E+01 412 O 0.29862812396644E+01 0.25721401740455E+01 0.76066217573285E+01 413 414 ATOMIC_VELOCITIES 415 O 0.30341779375886E-04 -0.44818929539447E-04 -0.26075108583959E-03 416 O -0.30341779375831E-04 0.44818929539434E-04 0.26075108583962E-03 417 418 Forces acting on atoms (au): 419 O -0.77671820071462E-02 0.19901917345213E-01 0.11203578940862E+00 420 O 0.11435887412658E-01 -0.20582480483067E-01 -0.11153611237817E+00 421 422 423 424 Partial temperatures (for each ionic specie) 425 Species Temp (K) Mean Square Displacement (a.u.) 426 1 2.18E+02 1.2784E-01 427 428 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 429 300 0.000946972519289 0.0 217.73 -31.715003743511 -31.715003743511 -31.712935261232 -31.711988288713 0.0000 0.0000 0.0000 0.0000 430 431 writing restart file (with schema): ./o2_53.save/ 432 restart : 0.01s CPU 0.02s WALL ( 2 calls) 433 301 0.000766901201806 0.0 147.52 -31.714156942529 -31.714156942529 -31.712755440467 -31.711988539265 0.0000 0.0000 0.0000 0.0000 434 302 0.000600706618439 0.0 91.22 -31.713454482581 -31.713454482581 -31.712587849299 -31.711987142681 0.0000 0.0000 0.0000 0.0000 435 303 0.000437418232100 0.0 49.56 -31.712892049825 -31.712892049825 -31.712421181413 -31.711983763181 0.0000 0.0000 0.0000 0.0000 436 304 0.000289716561293 0.0 21.69 -31.712475488686 -31.712475488686 -31.712269425309 -31.711979708748 0.0000 0.0000 0.0000 0.0000 437 305 0.000183965314489 0.0 5.84 -31.712216457809 -31.712216457809 -31.712160970508 -31.711977005193 0.0000 0.0000 0.0000 0.0000 438 306 0.000142277953118 0.0 0.29 -31.712121690914 -31.712121690914 -31.712118980654 -31.711976702701 0.0000 0.0000 0.0000 0.0000 439 307 0.000170342367724 0.0 4.10 -31.712187354069 -31.712187354069 -31.712148442796 -31.711978100428 0.0000 0.0000 0.0000 0.0000 440 308 0.000258406118444 0.0 17.51 -31.712404450876 -31.712404450876 -31.712238082915 -31.711979676797 0.0000 0.0000 0.0000 0.0000 441 309 0.000390942270176 0.0 41.84 -31.712769140374 -31.712769140374 -31.712371626808 -31.711980684538 0.0000 0.0000 0.0000 0.0000 442 443 * Physical Quantities at step: 310 444 Pressure of Nuclei (GPa) 0.00851 310 445 Pressure Total (GPa) -2.24042 310 446 447 Spin contamination: s(s+1)= 2.01 (Slater) 2.03 (Becke) 2.00 (expected) 448 449 450 total energy = -31.71328657829 Hartree a.u. 451 kinetic energy = 12.92974 Hartree a.u. 452 electrostatic energy = -28.57834 Hartree a.u. 453 esr = 0.07237 Hartree a.u. 454 eself = 28.72384 Hartree a.u. 455 pseudopotential energy = -16.24699 Hartree a.u. 456 n-l pseudopotential energy = 6.83589 Hartree a.u. 457 exchange-correlation energy = -6.65358 Hartree a.u. 458 average potential = 0.00000 Hartree a.u. 459 460 461 462 Eigenvalues (eV), kp = 1 , spin = 1 463 464 -28.82 -22.26 -12.69 -11.76 -11.76 -8.26 -8.25 465 466 Eigenvalues (eV), kp = 1 , spin = 2 467 468 -27.40 -20.39 -11.94 -9.78 -9.78 469 470 471 CELL_PARAMETERS 472 12.00000000 0.00000000 0.00000000 473 0.00000000 12.00000000 0.00000000 474 0.00000000 0.00000000 12.00000000 475 476 System Density [g/cm^3] : 0.2075203704 477 478 479 System Volume [A.U.^3] : 1728.0000000000 480 481 482 Center of mass square displacement (a.u.): 0.023884 483 484 Total stress (GPa) 485 -0.02615412 0.10173800 0.64231059 486 0.10173800 -0.19876049 -1.29700741 487 0.64231234 -1.29701100 -6.49633671 488 ATOMIC_POSITIONS 489 O 0.32524132414837E+01 0.20248027076637E+01 0.49081624455101E+01 490 O 0.29850356818043E+01 0.25724281934955E+01 0.76122747772063E+01 491 492 ATOMIC_VELOCITIES 493 O -0.10206967376636E-04 0.41707988163428E-04 0.15449439219439E-03 494 O 0.10206967376691E-04 -0.41707988163442E-04 -0.15449439219428E-03 495 496 Forces acting on atoms (au): 497 O -0.91626064896668E-02 0.22311641096019E-01 0.10657735813957E+00 498 O 0.11864141730353E-01 -0.22283661302526E-01 -0.10607656793688E+00 499 500 501 502 Partial temperatures (for each ionic specie) 503 Species Temp (K) Mean Square Displacement (a.u.) 504 1 7.89E+01 1.3049E-01 505 310 0.000554908157267 0.0 78.94 -31.713286578292 -31.713286578292 -31.712536649095 -31.711981740938 0.0000 0.0000 0.0000 0.0000 506 507 writing restart file (with schema): ./o2_53.save/ 508 restart : 0.02s CPU 0.03s WALL ( 3 calls) 509 510 511 Averaged Physical Quantities 512 accumulated this run 513 ekinc : 0.21690 0.00610 (AU) 514 ekin : 13.16722 13.16443 (AU) 515 epot : -51.11571 -51.81348 (AU) 516 total energy : -31.14515 -31.73173 (AU) 517 temperature : 463.36528 1436.08055 (K ) 518 enthalpy : -31.14515 -31.73173 (AU) 519 econs : -31.14074 -31.71809 (AU) 520 pressure : 1.04227 -0.26799 (Gpa) 521 volume : 1728.00000 1728.00000 (AU) 522 523 524 525 Called by MAIN_LOOP: 526 initialize : 1.29s CPU 1.33s WALL ( 1 calls) 527 main_loop : 28.00s CPU 30.00s WALL ( 100 calls) 528 cpr_total : 28.02s CPU 30.03s WALL ( 1 calls) 529 530 Called by INIT_RUN: 531 init_readfil : 0.01s CPU 0.01s WALL ( 1 calls) 532 533 Called by CPR: 534 cpr_md : 28.02s CPU 30.03s WALL ( 100 calls) 535 move_electro : 27.63s CPU 29.63s WALL ( 100 calls) 536 537 Called by move_electrons: 538 rhoofr : 5.81s CPU 5.84s WALL ( 100 calls) 539 vofrho : 17.95s CPU 19.88s WALL ( 100 calls) 540 dforce : 1.03s CPU 1.04s WALL ( 600 calls) 541 calphi : 0.02s CPU 0.02s WALL ( 100 calls) 542 newd : 2.67s CPU 2.70s WALL ( 100 calls) 543 nlfl : 0.00s CPU 0.00s WALL ( 100 calls) 544 545 Called by ortho: 546 ortho_iter : 0.01s CPU 0.01s WALL ( 200 calls) 547 rsg : 0.01s CPU 0.01s WALL ( 200 calls) 548 rhoset : 0.01s CPU 0.01s WALL ( 200 calls) 549 sigset : 0.01s CPU 0.01s WALL ( 200 calls) 550 tauset : 0.01s CPU 0.01s WALL ( 200 calls) 551 ortho : 0.08s CPU 0.08s WALL ( 100 calls) 552 updatc : 0.01s CPU 0.01s WALL ( 100 calls) 553 554 Small boxes: 555 rhov : 0.37s CPU 0.37s WALL ( 100 calls) 556 fftb : 1.57s CPU 1.58s WALL ( 9901 calls) 557 558 Low-level routines: 559 prefor : 0.02s CPU 0.02s WALL ( 201 calls) 560 nlfq : 0.06s CPU 0.06s WALL ( 100 calls) 561 nlsm1 : 0.02s CPU 0.02s WALL ( 101 calls) 562 nlsm2 : 0.06s CPU 0.06s WALL ( 100 calls) 563 fft : 3.78s CPU 3.87s WALL ( 2303 calls) 564 ffts : 0.15s CPU 0.15s WALL ( 200 calls) 565 fftw : 1.30s CPU 1.31s WALL ( 1800 calls) 566 betagx : 0.69s CPU 0.69s WALL ( 1 calls) 567 qradx : 0.47s CPU 0.48s WALL ( 1 calls) 568 nlinit : 1.25s CPU 1.27s WALL ( 1 calls) 569 init_dim : 0.01s CPU 0.01s WALL ( 1 calls) 570 newnlinit : 0.02s CPU 0.03s WALL ( 1 calls) 571 from_restart : 0.00s CPU 0.01s WALL ( 1 calls) 572 strucf : 0.02s CPU 0.02s WALL ( 101 calls) 573 calbec : 0.02s CPU 0.02s WALL ( 101 calls) 574 575 576 CP : 29.43s CPU 31.49s WALL 577 578 579 This run was terminated on: 20:26: 7 24Apr2020 580 581=------------------------------------------------------------------------------= 582 JOB DONE. 583=------------------------------------------------------------------------------= 584