1 RUNNING , /home/giannozz/q-e-pseudolib/test-suite/..//bin/cp.x -input h2o-mt-blyp-3.in 2 3 Program CP v.6.5 starts on 24Apr2020 at 20:23:12 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 h2o-mt-blyp-3.in 18 19 Job Title: Water Molecule 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.blyp-mt.UPF 27 file type is UPF v.2 28 29 Reading pseudopotential for specie # 2 from file : 30 /home/giannozz/q-e-pseudolib/test-suite/..//pseudo/H.blyp-vbc.UPF 31 file type is UPF v.2 32 33 34 Main Simulation Parameters (from input) 35 --------------------------------------- 36 Restart Mode = 1 restart 37 Number of MD Steps = 200 38 Print out every 100 MD Steps 39 Reads from unit = 51 40 Writes to unit = 51 41 MD Simulation time step = 5.00 42 Electronic fictitious mass (emass) = 400.00 43 emass cut-off = 2.50 44 45 Simulation Cell Parameters (from input) 46 external pressure = 0.00 [KBar] 47 wmass (calculated) = 2493.41 [AU] 48 ibrav = 14 49 alat = 12.00000000 50 a1 = 12.00000000 0.00000000 0.00000000 51 a2 = 0.00000000 12.00000000 0.00000000 52 a3 = 0.00000000 0.00000000 12.00000000 53 54 b1 = 0.08333333 0.00000000 0.00000000 55 b2 = 0.00000000 0.08333333 0.00000000 56 b3 = 0.00000000 0.00000000 0.08333333 57 omega = 1728.00000000 58 59 Energy Cut-offs 60 --------------- 61 Ecutwfc = 80.0 Ry, Ecutrho = 320.0 Ry, Ecuts = 320.0 Ry 62 Gcutwfc = 17.1 , Gcutrho = 34.2 Gcuts = 34.2 63 NOTA BENE: refg, mmx = 0.050000 7680 64 Eigenvalues calculated without the kinetic term contribution 65 Orthog. with lagrange multipliers : eps = 0.10E-08, max = 300 66 Electron dynamics with newton equations 67 Electron dynamics : the temperature is not controlled 68 69 Electronic states 70 ----------------- 71 Number of Electrons= 8, of States = 4 72 Occupation numbers : 73 2.00 2.00 2.00 2.00 74 75 76 Exchange and correlations functionals 77 ------------------------------------- 78 Exchange-correlation= SLA LYP B88 BLYP 79 ( 1 3 1 3 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 = 1 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 0.80 (a.u.) 92 0.009900 0.009900 0.000000 93 Species 2 atoms = 2 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.80 (a.u.) 94 1.832500 -0.224300 -0.000100 95 -0.224300 1.832500 0.000200 96 Ionic position will be re-read from restart file 97 98 NOT all atoms are allowed to move 99 indx ..x.. ..y.. ..z.. 100 1 F F F 101 Ionic temperature is not controlled 102 103 104 Cell Dynamics Parameters (from STDIN) 105 ------------------------------------- 106 internal stress tensor calculated 107 Starting cell generated from CELLDM 108 Cell parameters will be re-read from restart file 109 Constant VOLUME Molecular dynamics 110 cell parameters are not allowed to move 111 112 Verbosity: iverbosity = 1 113 114 115 116 Simulation dimensions initialization 117 ------------------------------------ 118 119 unit vectors of full simulation cell 120 in real space: in reciprocal space (units 2pi/alat): 121 1 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000 122 2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000 123 3 0.0000 0.0000 12.0000 0.0000 0.0000 1.0000 124 125 G-vector sticks info 126 -------------------- 127 sticks: dense smooth PW G-vecs: dense smooth PW 128 Sum 3673 3673 917 167037 167037 20815 129 130 131 Real Mesh 132 --------- 133 Global Dimensions Local Dimensions Processor Grid 134 .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 135 72 72 72 72 72 72 1 1 1 136 Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72 137 Local number of cell to store the grid ( nrxx ) = 373248 138 Number of x-y planes for each processors: 139 | 72, 72 | 140 141 Smooth Real Mesh 142 ---------------- 143 Global Dimensions Local Dimensions Processor Grid 144 .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 145 72 72 72 72 72 72 1 1 1 146 Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72 147 Local number of cell to store the grid ( nrxx ) = 373248 148 Number of x-y planes for each processors: 149 | 72, 72 | 150 151 Reciprocal Space Mesh 152 --------------------- 153 Large Mesh 154 Global(ngm_g) MinLocal MaxLocal Average 155 83519 83519 83519 83519.00 156 Smooth Mesh 157 Global(ngms_g) MinLocal MaxLocal Average 158 83519 83519 83519 83519.00 159 Wave function Mesh 160 Global(ngw_g) MinLocal MaxLocal Average 161 10408 10408 10408 10408.00 162 163 164 System geometry initialization 165 ------------------------------ 166 cell parameters read from restart file 167 ibrav = 14 cell parameters 168 169 170 cell at current step : h(t) 171 12.00000 0.00000 0.00000 172 0.00000 12.00000 0.00000 173 0.00000 0.00000 12.00000 174 175 cell at previous step : h(t-dt) 176 12.00000 0.00000 0.00000 177 0.00000 12.00000 0.00000 178 0.00000 0.00000 12.00000 179 180 181 Matrix Multiplication Performances 182 ortho mmul, time for parallel driver = 0.00000 with 1 procs 183 184 Constraints matrixes will be distributed block like on 185 ortho sub-group = 1* 1 procs 186 187 188 189 Pseudopotentials initialization 190 ------------------------------- 191 192 193 Common initialization 194 195 Specie: 1 196 1 indv= 1 ang. mom= 0 197 198 dion 199 0.2253 200 201 Specie: 2 202 203 dion 204 205 Cell parameters from input file are used in electron mass preconditioning 206 init_tpiba2= 0.27415568 207 208 Short Legend and Physical Units in the Output 209 --------------------------------------------- 210 NFI [int] - step index 211 EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics 212 TEMPH [K] - Temperature of the fictitious cell dynamics 213 TEMP [K] - Ionic temperature 214 ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian) 215 ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V ) 216 ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell 217 ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian 218 219 Ionic velocities set to zero 220 221 formf: eself= 18.94976 222 formf: vps(g=0)= -0.0063239 rhops(g=0)= -0.0034722 223 formf: vps(g=0)= -0.0061912 rhops(g=0)= -0.0033232 224 formf: vps(g=0)= -0.0061912 rhops(g=0)= -0.0033232 225 formf: vps(g=0)= -0.0061912 rhops(g=0)= -0.0033232 226 formf: vps(g=0)= -0.0060616 rhops(g=0)= -0.0031806 227 formf: sum_g vps(g)= -4.3546661 sum_g rhops(g)= -1.0540044 228 formf: vps(g=0)= -0.0011896 rhops(g=0)= -0.0005787 229 formf: vps(g=0)= -0.0011639 rhops(g=0)= -0.0005539 230 formf: vps(g=0)= -0.0011639 rhops(g=0)= -0.0005539 231 formf: vps(g=0)= -0.0011639 rhops(g=0)= -0.0005539 232 formf: vps(g=0)= -0.0011390 rhops(g=0)= -0.0005301 233 formf: sum_g vps(g)= -2.5239226 sum_g 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0.0000 0.0000 0.0000 0.0000 444 445 * Physical Quantities at step: 330 446 Pressure of Nuclei (GPa) 0.01456 330 447 Pressure Total (GPa) 0.45755 330 448 449 450 total energy = -17.17612164685 Hartree a.u. 451 kinetic energy = 12.72907 Hartree a.u. 452 electrostatic energy = -18.16447 Hartree a.u. 453 esr = 0.17770 Hartree a.u. 454 eself = 18.94976 Hartree a.u. 455 pseudopotential energy = -9.44558 Hartree a.u. 456 n-l pseudopotential energy = 1.93746 Hartree a.u. 457 exchange-correlation energy = -4.23260 Hartree a.u. 458 average potential = 0.00000 Hartree a.u. 459 460 461 462 Eigenvalues (eV), kp = 1 , spin = 1 463 464 -24.99 -13.20 -8.78 -6.93 465 466 467 CELL_PARAMETERS 468 12.00000000 0.00000000 0.00000000 469 0.00000000 12.00000000 0.00000000 470 0.00000000 0.00000000 12.00000000 471 472 System Density [g/cm^3] : 0.1167302083 473 474 475 System Volume [A.U.^3] : 1728.0000000000 476 477 478 Center of mass square displacement (a.u.): 0.000109 479 480 Total stress (GPa) 481 0.17472365 -0.12609675 -0.01630155 482 -0.12609675 1.23276741 0.02870704 483 -0.01630155 0.02870704 -0.03485594 484 ATOMIC_POSITIONS 485 O 0.99000000000000E-02 0.99000000000000E-02 0.00000000000000E+00 486 H 0.17942001476807E+01 -0.29065589617702E+00 -0.87673421250224E-01 487 H -0.26409679073351E+00 0.17345576420489E+01 0.42148044629486E-01 488 489 ATOMIC_VELOCITIES 490 O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 491 H -0.21173336556956E-03 0.25771436679150E-03 0.35136354870707E-05 492 H 0.40063993531433E-03 -0.10652983329207E-02 -0.28970692658452E-04 493 494 Forces acting on atoms (au): 495 O -0.42452973852802E-02 -0.43034589586574E-01 -0.51697911498427E-03 496 H 0.74244171854557E-02 0.28067061488030E-02 -0.34235883600167E-03 497 H -0.24771130512406E-02 0.39670222192931E-01 0.85815555101372E-03 498 499 500 501 Partial temperatures (for each ionic specie) 502 Species Temp (K) Mean Square Displacement (a.u.) 503 1 6.52E+00 1.0856E-04 504 2 1.28E+02 1.1392E-02 505 330 0.000267975256853 0.0 131.36 -17.176121646851 -17.176121646851 -17.174838814366 -17.174570839110 0.0000 0.0000 0.0000 0.0000 506 507 writing restart file (with schema): ./h2o_51.save/ 508 restart : 0.01s CPU 0.03s WALL ( 3 calls) 509 510 511 Averaged Physical Quantities 512 accumulated this run 513 ekinc : 0.12835 0.00030 (AU) 514 ekin : 12.14143 12.58284 (AU) 515 epot : -30.70680 -31.71872 (AU) 516 total energy : -16.52097 -17.17653 (AU) 517 temperature : 101.04779 166.72885 (K ) 518 enthalpy : -16.52097 -17.17653 (AU) 519 econs : -16.51996 -17.17487 (AU) 520 pressure : 1.60334 -0.14362 (Gpa) 521 volume : 1728.00000 1728.00000 (AU) 522 523 524 525 Called by MAIN_LOOP: 526 initialize : 0.15s CPU 0.18s WALL ( 1 calls) 527 main_loop : 32.21s CPU 35.17s WALL ( 200 calls) 528 cpr_total : 32.23s CPU 35.21s WALL ( 1 calls) 529 530 Called by INIT_RUN: 531 init_readfil : 0.02s CPU 0.03s WALL ( 1 calls) 532 533 Called by CPR: 534 cpr_md : 32.23s CPU 35.21s WALL ( 200 calls) 535 move_electro : 31.67s CPU 34.63s WALL ( 200 calls) 536 537 Called by move_electrons: 538 rhoofr : 5.33s CPU 5.52s WALL ( 200 calls) 539 vofrho : 22.47s CPU 25.23s WALL ( 200 calls) 540 dforce : 3.69s CPU 3.69s WALL ( 400 calls) 541 calphi : 0.03s CPU 0.03s WALL ( 200 calls) 542 nlfl : 0.00s CPU 0.00s WALL ( 200 calls) 543 544 Called by ortho: 545 ortho_iter : 0.00s CPU 0.00s WALL ( 200 calls) 546 rsg : 0.01s CPU 0.01s WALL ( 200 calls) 547 rhoset : 0.03s CPU 0.03s WALL ( 200 calls) 548 sigset : 0.02s CPU 0.02s WALL ( 200 calls) 549 tauset : 0.01s CPU 0.01s WALL ( 200 calls) 550 ortho : 0.07s CPU 0.07s WALL ( 200 calls) 551 updatc : 0.01s CPU 0.01s WALL ( 200 calls) 552 553 Small boxes: 554 555 Low-level routines: 556 prefor : 0.01s CPU 0.01s WALL ( 401 calls) 557 nlfq : 0.03s CPU 0.04s WALL ( 200 calls) 558 nlsm1 : 0.01s CPU 0.01s WALL ( 201 calls) 559 nlsm2 : 0.03s CPU 0.03s WALL ( 200 calls) 560 fft : 6.68s CPU 6.72s WALL ( 1603 calls) 561 ffts : 1.65s CPU 1.65s WALL ( 400 calls) 562 fftw : 4.92s CPU 4.97s WALL ( 1200 calls) 563 betagx : 0.04s CPU 0.04s WALL ( 1 calls) 564 qradx : 0.00s CPU 0.00s WALL ( 1 calls) 565 nlinit : 0.08s CPU 0.08s WALL ( 1 calls) 566 init_dim : 0.03s CPU 0.03s WALL ( 1 calls) 567 newnlinit : 0.00s CPU 0.00s WALL ( 1 calls) 568 from_restart : 0.01s CPU 0.02s WALL ( 1 calls) 569 strucf : 0.27s CPU 0.28s WALL ( 201 calls) 570 calbec : 0.01s CPU 0.01s WALL ( 201 calls) 571 572 573 CP : 32.41s CPU 35.41s WALL 574 575 576 This run was terminated on: 20:23:48 24Apr2020 577 578=------------------------------------------------------------------------------= 579 JOB DONE. 580=------------------------------------------------------------------------------= 581