1 RUNNING , /home/giannozz/q-e-pseudolib/test-suite/..//bin/cp.x -input si-vbc-lda-1.in 2 3 Program CP v.6.5 starts on 24Apr2020 at 20:26:39 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 si-vbc-lda-1.in 18 19 Job Title: Silicon vbc 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/Si.pz-vbc.UPF 27 file type is UPF v.2 28 29 30 Main Simulation Parameters (from input) 31 --------------------------------------- 32 Restart Mode = -1 from_scratch 33 Number of MD Steps = 200 34 Print out every 100 MD Steps 35 Reads from unit = 50 36 Writes to unit = 50 37 MD Simulation time step = 12.00 38 Electronic fictitious mass (emass) = 800.00 39 emass cut-off = 2.00 40 41 Simulation Cell Parameters (from input) 42 external pressure = 0.00 [KBar] 43 wmass (calculated) = 31117.79 [AU] 44 ibrav = 14 45 alat = 10.60000000 46 a1 = 10.60000000 0.00000000 0.00000000 47 a2 = 0.00000000 10.60000000 0.00000000 48 a3 = 0.00000000 0.00000000 10.60000000 49 50 b1 = 0.09433962 0.00000000 0.00000000 51 b2 = 0.00000000 0.09433962 0.00000000 52 b3 = 0.00000000 0.00000000 0.09433962 53 omega = 1191.01600000 54 55 Energy Cut-offs 56 --------------- 57 Ecutwfc = 16.0 Ry, Ecutrho = 64.0 Ry, Ecuts = 64.0 Ry 58 Gcutwfc = 6.7 , Gcutrho = 13.5 Gcuts = 13.5 59 modified kinetic energy functional, with parameters: 60 ecutz = 12.0000 ecsig = 4.0000 ecfix = 12.00 61 NOTA BENE: refg, mmx = 0.050000 1536 62 Eigenvalues calculated without the kinetic term contribution 63 Orthog. with lagrange multipliers : eps = 0.10E-08, max = 30 64 verlet algorithm for electron dynamics 65 with friction frice = 0.1000 , grease = 1.0000 66 Electron dynamics : the temperature is not controlled 67 initial random displacement of el. coordinates with amplitude= 0.020000 68 69 Electronic states 70 ----------------- 71 Number of Electrons= 32, of States = 16 72 Occupation numbers : 73 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 74 2.00 2.00 2.00 2.00 2.00 2.00 75 76 77 Exchange and correlations functionals 78 ------------------------------------- 79 Exchange-correlation= SLA PZ NOGX NOGC 80 ( 1 1 0 0 0 0 0) 81 82 83 Ions Simulation Parameters 84 -------------------------- 85 Ions are not allowed to move 86 Ionic position (from input) 87 sorted by specie, and converted to real a.u. coordinates 88 Species 1 atoms = 8 mass = 51186.71 (a.u.), 28.08 (amu) rcmax = 0.80 (a.u.) 89 0.000000 0.000000 0.000000 90 0.000000 5.300000 5.300000 91 5.300000 0.000000 5.300000 92 5.300000 5.300000 0.000000 93 2.650000 2.650000 2.650000 94 2.650000 7.950000 7.950000 95 7.950000 2.650000 7.950000 96 7.950000 7.950000 2.650000 97 Ionic position read from input file 98 99 100 Cell Dynamics Parameters (from STDIN) 101 ------------------------------------- 102 internal stress tensor calculated 103 Starting cell generated from CELLDM 104 Constant VOLUME Molecular dynamics 105 cell parameters are not allowed to move 106 107 Verbosity: iverbosity = 1 108 109 110 111 Simulation dimensions initialization 112 ------------------------------------ 113 114 unit vectors of full simulation cell 115 in real space: in reciprocal space (units 2pi/alat): 116 1 10.6000 0.0000 0.0000 1.0000 0.0000 0.0000 117 2 0.0000 10.6000 0.0000 0.0000 1.0000 0.0000 118 3 0.0000 0.0000 10.6000 0.0000 0.0000 1.0000 119 120 G-vector sticks info 121 -------------------- 122 sticks: dense smooth PW G-vecs: dense smooth PW 123 Sum 577 577 145 10395 10395 1309 124 125 126 Real Mesh 127 --------- 128 Global Dimensions Local Dimensions Processor Grid 129 .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 130 27 27 27 27 27 27 1 1 1 131 Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 27 27 132 Local number of cell to store the grid ( nrxx ) = 19683 133 Number of x-y planes for each processors: 134 | 27, 27 | 135 136 Smooth Real Mesh 137 ---------------- 138 Global Dimensions Local Dimensions Processor Grid 139 .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 140 27 27 27 27 27 27 1 1 1 141 Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 27 27 142 Local number of cell to store the grid ( nrxx ) = 19683 143 Number of x-y planes for each processors: 144 | 27, 27 | 145 146 Small Box Real Mesh 147 ------------------- 148 Global Dimensions Local Dimensions Processor Grid 149 .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 150 12 12 12 12 12 12 1 1 1 151 Array leading dimensions ( nr1x, nr2x, nr3x ) = 12 12 12 152 Local number of cell to store the grid ( nrxx ) = 1728 153 154 unit vectors of box grid cell 155 in real space: in reciprocal space: 156 4.7111 0.0000 0.0000 1.0000 0.0000 0.0000 157 0.0000 4.7111 0.0000 0.0000 1.0000 0.0000 158 0.0000 0.0000 4.7111 0.0000 0.0000 1.0000 159 160 Reciprocal Space Mesh 161 --------------------- 162 Large Mesh 163 Global(ngm_g) MinLocal MaxLocal Average 164 5198 5198 5198 5198.00 165 Smooth Mesh 166 Global(ngms_g) MinLocal MaxLocal Average 167 5198 5198 5198 5198.00 168 Wave function Mesh 169 Global(ngw_g) MinLocal MaxLocal Average 170 655 655 655 655.00 171 172 Small box Mesh 173 ngb = 448 not distributed to processors 174 175 176 System geometry initialization 177 ------------------------------ 178 ibrav = 14 cell parameters read from input file 179 180 unit vectors of box grid cell 181 in real space: in reciprocal space: 182 4.7111 0.0000 0.0000 1.0000 0.0000 0.0000 183 0.0000 4.7111 0.0000 0.0000 1.0000 0.0000 184 0.0000 0.0000 4.7111 0.0000 0.0000 1.0000 185 186 Matrix Multiplication Performances 187 ortho mmul, time for parallel driver = 0.00001 with 1 procs 188 189 Constraints matrixes will be distributed block like on 190 ortho sub-group = 1* 1 procs 191 192 193 194 Pseudopotentials initialization 195 ------------------------------- 196 197 198 Common initialization 199 200 Specie: 1 201 1 indv= 1 ang. mom= 0 202 2 indv= 2 ang. mom= 1 203 3 indv= 2 ang. mom= 1 204 4 indv= 2 ang. mom= 1 205 206 dion 207 0.7619 0.0000 208 0.0000 1.8417 209 210 Cell parameters from input file are used in electron mass preconditioning 211 init_tpiba2= 0.35135651 212 213 Short Legend and Physical Units in the Output 214 --------------------------------------------- 215 NFI [int] - step index 216 EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics 217 TEMPH [K] - Temperature of the fictitious cell dynamics 218 TEMP [K] - Ionic temperature 219 ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian) 220 ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V ) 221 ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell 222 ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian 223 224 225 226 Wave Initialization: random initial wave-functions 227 Occupation number from init 228 nbnd = 16 229 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 230 2.00 2.00 2.00 2.00 2.00 2.00 231 232 formf: eself= 63.83076 233 formf: vps(g=0)= -0.0088167 rhops(g=0)= -0.0033585 234 formf: vps(g=0)= -0.0085339 rhops(g=0)= -0.0031749 235 formf: vps(g=0)= -0.0085339 rhops(g=0)= -0.0031749 236 formf: vps(g=0)= -0.0085339 rhops(g=0)= -0.0031749 237 formf: vps(g=0)= -0.0082350 rhops(g=0)= -0.0030013 238 formf: sum_g vps(g)= -1.8106621 sum_g rhops(g)= -0.7031023 239 Delta V(G=0): 0.054021Ry, 1.469978eV 240 241 from rhoofr: total integrated electronic density 242 in g-space = 32.000000 in r-space = 32.000000 243 Total Electronic Pressure (GPa) 391.67806 0 244 245 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 246 1 3.599469722049828 0.0 0.00 -4.538768207252 -4.538768207252 -4.538768207252 -0.939298485202 0.0000 0.0000 0.0000 0.0000 247 2 8.647808513865483 0.0 0.00 -12.667958719062 -12.667958719062 -12.667958719062 -4.020150205197 0.0000 0.0000 0.0000 0.0000 248 3 11.249160008537077 0.0 0.00 -19.682050949617 -19.682050949617 -19.682050949617 -8.432890941080 0.0000 0.0000 0.0000 0.0000 249 4 9.819856496963517 0.0 0.00 -22.276180665432 -22.276180665432 -22.276180665432 -12.456324168469 0.0000 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0.0000 0.0000 405 157 0.000000000420202 0.0 0.00 -31.153789867247 -31.153789867247 -31.153789867247 -31.153789866827 0.0000 0.0000 0.0000 0.0000 406 407 MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr) 408 MAIN: 0.420202D-09 0.1D-05 0.582432D-10 0.1D-09 0.000000D+00 0.1D+11 409 MAIN: convergence achieved for system relaxation 410 411 * Physical Quantities at step: 158 412 Pressure of Nuclei (GPa) 0.00000 158 413 Pressure Total (GPa) -0.80547 158 414 415 416 total energy = -31.15378986725 Hartree a.u. 417 kinetic energy = 12.29609 Hartree a.u. 418 electrostatic energy = -38.46068 Hartree a.u. 419 esr = 0.00000 Hartree a.u. 420 eself = 63.83076 Hartree a.u. 421 pseudopotential energy = -3.03679 Hartree a.u. 422 n-l pseudopotential energy = 7.53602 Hartree a.u. 423 exchange-correlation energy = -9.48843 Hartree a.u. 424 average potential = 0.00000 Hartree a.u. 425 426 427 428 Eigenvalues (eV), kp = 1 , spin = 1 429 430 -7.26 -3.43 -3.43 -3.43 -3.43 -3.43 -3.43 1.24 1.24 1.24 431 1.24 1.24 1.24 3.99 3.99 3.99 432 433 434 CELL_PARAMETERS 435 10.60000000 0.00000000 0.00000000 436 0.00000000 10.60000000 0.00000000 437 0.00000000 0.00000000 10.60000000 438 439 System Density [g/cm^3] : 2.1136057820 440 441 442 System Volume [A.U.^3] : 1191.0160000000 443 444 445 Center of mass square displacement (a.u.): 0.000000 446 447 Total stress (GPa) 448 -0.80546653 0.00000026 0.00000028 449 0.00000026 -0.80546767 0.00000002 450 0.00000028 0.00000002 -0.80546289 451 ATOMIC_POSITIONS 452 Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 453 Si 0.00000000000000E+00 0.53000000000000E+01 0.53000000000000E+01 454 Si 0.53000000000000E+01 0.00000000000000E+00 0.53000000000000E+01 455 Si 0.53000000000000E+01 0.53000000000000E+01 0.00000000000000E+00 456 Si 0.26500000000000E+01 0.26500000000000E+01 0.26500000000000E+01 457 Si 0.26500000000000E+01 0.79500000000000E+01 0.79500000000000E+01 458 Si 0.79500000000000E+01 0.26500000000000E+01 0.79500000000000E+01 459 Si 0.79500000000000E+01 0.79500000000000E+01 0.26500000000000E+01 460 461 ATOMIC_VELOCITIES 462 Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 463 Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 464 Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 465 Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 466 Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 467 Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 468 Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 469 Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 470 471 Forces acting on atoms (au): 472 Si -0.27501511507082E-06 -0.17042957342399E-05 0.52288916146591E-06 473 Si 0.20697589732857E-06 -0.29465616025860E-05 0.67109769815378E-06 474 Si -0.22650568717125E-07 0.17442961990869E-05 -0.71250713499445E-06 475 Si 0.85502553305636E-08 0.29046726551925E-05 -0.52615048467127E-06 476 Si 0.13886886646218E-05 0.13597599288477E-05 -0.18075084655543E-05 477 Si 0.14512368817673E-06 -0.16692655021651E-06 -0.30770650467785E-05 478 Si -0.15429584926476E-05 0.39715781111407E-06 0.15413968244241E-05 479 Si -0.11016342595779E-06 -0.16069071126793E-05 0.33310636255615E-05 480 481 482 483 Partial temperatures (for each ionic specie) 484 Species Temp (K) Mean Square Displacement (a.u.) 485 1 0.00E+00 0.0000E+00 486 158 0.000000000349705 0.0 0.00 -31.153789867252 -31.153789867252 -31.153789867252 -31.153789866902 0.0000 0.0000 0.0000 0.0000 487 488 MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr) 489 MAIN: 0.349705D-09 0.1D-05 0.492406D-11 0.1D-09 0.000000D+00 0.1D+11 490 MAIN: convergence achieved for system relaxation 491 492 writing restart file (with schema): ./si_50.save/ 493 restart : 0.00s CPU 0.00s WALL ( 2 calls) 494 495 496 Averaged Physical Quantities 497 accumulated this run 498 ekinc : 0.48330 0.48330 (AU) 499 ekin : 12.83723 12.83723 (AU) 500 epot : -50.82930 -50.82930 (AU) 501 total energy : -30.37382 -30.37382 (AU) 502 temperature : 0.00000 0.00000 (K ) 503 enthalpy : -30.37382 -30.37382 (AU) 504 econs : -30.37382 -30.37382 (AU) 505 pressure : 10.14066 10.14066 (Gpa) 506 volume : 1191.01600 1191.01600 (AU) 507 508 509 510 Called by MAIN_LOOP: 511 initialize : 0.06s CPU 0.10s WALL ( 1 calls) 512 main_loop : 1.55s CPU 1.55s WALL ( 158 calls) 513 cpr_total : 1.55s CPU 1.56s WALL ( 1 calls) 514 515 Called by INIT_RUN: 516 517 Called by CPR: 518 cpr_md : 1.55s CPU 1.56s WALL ( 158 calls) 519 move_electro : 1.19s CPU 1.19s WALL ( 158 calls) 520 521 Called by move_electrons: 522 rhoofr : 0.33s CPU 0.33s WALL ( 159 calls) 523 vofrho : 0.32s CPU 0.33s WALL ( 159 calls) 524 dforce : 0.46s CPU 0.47s WALL ( 1272 calls) 525 calphi : 0.00s CPU 0.00s WALL ( 159 calls) 526 newd : 0.00s CPU 0.00s WALL ( 159 calls) 527 nlfl : 0.00s CPU 0.00s WALL ( 159 calls) 528 529 Called by ortho: 530 ortho_iter : 0.01s CPU 0.01s WALL ( 159 calls) 531 rsg : 0.01s CPU 0.01s WALL ( 159 calls) 532 rhoset : 0.01s CPU 0.01s WALL ( 159 calls) 533 sigset : 0.01s CPU 0.01s WALL ( 159 calls) 534 tauset : 0.01s CPU 0.01s WALL ( 159 calls) 535 ortho : 0.04s CPU 0.04s WALL ( 159 calls) 536 updatc : 0.01s CPU 0.01s WALL ( 159 calls) 537 538 Small boxes: 539 540 Low-level routines: 541 prefor : 0.01s CPU 0.01s WALL ( 159 calls) 542 nlfq : 0.06s CPU 0.06s WALL ( 159 calls) 543 nlsm1 : 0.02s CPU 0.02s WALL ( 160 calls) 544 nlsm2 : 0.06s CPU 0.06s WALL ( 159 calls) 545 fft : 0.07s CPU 0.07s WALL ( 479 calls) 546 ffts : 0.05s CPU 0.05s WALL ( 318 calls) 547 fftw : 0.58s CPU 0.59s WALL ( 3816 calls) 548 betagx : 0.05s CPU 0.05s WALL ( 1 calls) 549 qradx : 0.00s CPU 0.00s WALL ( 1 calls) 550 gram : 0.00s CPU 0.00s WALL ( 1 calls) 551 nlinit : 0.05s CPU 0.06s WALL ( 1 calls) 552 init_dim : 0.00s CPU 0.00s WALL ( 1 calls) 553 newnlinit : 0.00s CPU 0.00s WALL ( 1 calls) 554 from_scratch : 0.01s CPU 0.02s WALL ( 1 calls) 555 strucf : 0.00s CPU 0.00s WALL ( 1 calls) 556 calbec : 0.02s CPU 0.02s WALL ( 160 calls) 557 558 559 CP : 1.64s CPU 1.69s WALL 560 561 562 This run was terminated on: 20:26:41 24Apr2020 563 564=------------------------------------------------------------------------------= 565 JOB DONE. 566=------------------------------------------------------------------------------= 567