1 RUNNING , /home/giannozz/q-e-pseudolib/test-suite/..//bin/cp.x -input o2-us-para-pbe-3.in 2 3 Program CP v.6.5 starts on 24Apr2020 at 20:25:13 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-3.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 = 10 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 Ionic position (from input) 89 sorted by specie, and converted to real a.u. coordinates 90 Species 1 atoms = 2 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 1.00 (a.u.) 91 3.260309 2.287244 5.163090 92 3.260309 2.287244 7.479148 93 Ionic position will be re-read from restart file 94 95 All atoms are allowed to move 96 Ionic temperature is not controlled 97 98 99 Cell Dynamics Parameters (from STDIN) 100 ------------------------------------- 101 internal stress tensor calculated 102 Starting cell generated from CELLDM 103 Cell parameters will be re-read from restart file 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 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000 117 2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000 118 3 0.0000 0.0000 12.0000 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 2749 1369 349 108671 38401 4801 124 125 126 Real Mesh 127 --------- 128 Global Dimensions Local Dimensions Processor Grid 129 .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 130 60 60 60 60 60 60 1 1 1 131 Array leading dimensions ( nr1x, nr2x, nr3x ) = 60 60 60 132 Local number of cell to store the grid ( nrxx ) = 216000 133 Number of x-y planes for each processors: 134 | 60, 60 | 135 136 Smooth Real Mesh 137 ---------------- 138 Global Dimensions Local Dimensions Processor Grid 139 .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 140 45 45 45 45 45 45 1 1 1 141 Array leading dimensions ( nr1x, nr2x, nr3x ) = 45 45 45 142 Local number of cell to store the grid ( nrxx ) = 91125 143 Number of x-y planes for each processors: 144 | 45, 45 | 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 24 24 24 24 24 24 1 1 1 151 Array leading dimensions ( nr1x, nr2x, nr3x ) = 24 24 24 152 Local number of cell to store the grid ( nrxx ) = 13824 153 154 unit vectors of box grid cell 155 in real space: in reciprocal space: 156 4.8000 0.0000 0.0000 1.0000 0.0000 0.0000 157 0.0000 4.8000 0.0000 0.0000 1.0000 0.0000 158 0.0000 0.0000 4.8000 0.0000 0.0000 1.0000 159 160 Reciprocal Space Mesh 161 --------------------- 162 Large Mesh 163 Global(ngm_g) MinLocal MaxLocal Average 164 54336 54336 54336 54336.00 165 Smooth Mesh 166 Global(ngms_g) MinLocal MaxLocal Average 167 19201 19201 19201 19201.00 168 Wave function Mesh 169 Global(ngw_g) MinLocal MaxLocal Average 170 2401 2401 2401 2401.00 171 172 Small box Mesh 173 ngb = 3490 not distributed to processors 174 175 176 System geometry initialization 177 ------------------------------ 178 cell parameters read from restart file 179 ibrav = 14 cell parameters 180 181 182 cell at current step : h(t) 183 12.00000 0.00000 0.00000 184 0.00000 12.00000 0.00000 185 0.00000 0.00000 12.00000 186 187 cell at previous step : h(t-dt) 188 12.00000 0.00000 0.00000 189 0.00000 12.00000 0.00000 190 0.00000 0.00000 12.00000 191 192 193 unit vectors of box grid cell 194 in real space: in reciprocal space: 195 4.8000 0.0000 0.0000 1.0000 0.0000 0.0000 196 0.0000 4.8000 0.0000 0.0000 1.0000 0.0000 197 0.0000 0.0000 4.8000 0.0000 0.0000 1.0000 198 199 Matrix Multiplication Performances 200 ortho mmul, time for parallel driver = 0.00000 with 1 procs 201 202 Constraints matrixes will be distributed block like on 203 ortho sub-group = 1* 1 procs 204 205 206 207 Pseudopotentials initialization 208 ------------------------------- 209is, nh(is), ngb, kkbeta, lmaxq = 1 8 3490 865 3 210 211 qqq 212 -0.1022 0.5410 0.0000 0.0000 213 0.5410 -2.5883 0.0000 0.0000 214 0.0000 0.0000 0.2297 0.2861 215 0.0000 0.0000 0.2861 0.3565 216 217 218 219 Common initialization 220 221 Specie: 1 222 1 indv= 1 ang. mom= 0 223 2 indv= 2 ang. mom= 0 224 3 indv= 3 ang. mom= 1 225 4 indv= 3 ang. mom= 1 226 5 indv= 3 ang. mom= 1 227 6 indv= 4 ang. mom= 1 228 7 indv= 4 ang. mom= 1 229 8 indv= 4 ang. mom= 1 230 231 dion 232 0.4798 -1.3236 0.0000 0.0000 233 -1.3236 2.2757 0.0000 0.0000 234 0.0000 0.0000 0.6278 0.8512 235 0.0000 0.0000 0.8512 1.1500 236 237 Cell parameters from input file are used in electron mass preconditioning 238 init_tpiba2= 0.27415568 239 240 Short Legend and Physical Units in the Output 241 --------------------------------------------- 242 NFI [int] - step index 243 EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics 244 TEMPH [K] - Temperature of the fictitious cell dynamics 245 TEMP [K] - Ionic temperature 246 ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian) 247 ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V ) 248 ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell 249 ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian 250 251 252 formf: eself= 28.72384 253 formf: vps(g=0)= -0.0087653 rhops(g=0)= -0.0034722 254 formf: vps(g=0)= -0.0084059 rhops(g=0)= -0.0032422 255 formf: vps(g=0)= -0.0084059 rhops(g=0)= -0.0032422 256 formf: vps(g=0)= -0.0084059 rhops(g=0)= -0.0032422 257 formf: vps(g=0)= -0.0080624 rhops(g=0)= -0.0030274 258 formf: sum_g vps(g)= -2.4887968 sum_g rhops(g)= -0.5404975 259 Delta V(G=0): 0.021817Ry, 0.593660eV 260 261 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 262 151 0.000000037956384 0.0 0.01 -31.755086575153 -31.755086575153 -31.755086489661 -31.755086451705 0.0000 0.0000 0.0000 0.0000 263 152 0.000000050237248 0.0 0.01 -31.755086615717 -31.755086615717 -31.755086502396 -31.755086452159 0.0000 0.0000 0.0000 0.0000 264 153 0.000000063662909 0.0 0.02 -31.755086657053 -31.755086657053 -31.755086513339 -31.755086449676 0.0000 0.0000 0.0000 0.0000 265 154 0.000000077951023 0.0 0.02 -31.755086703909 -31.755086703909 -31.755086527819 -31.755086449868 0.0000 0.0000 0.0000 0.0000 266 155 0.000000092803079 0.0 0.02 -31.755086752668 -31.755086752668 -31.755086542875 -31.755086450072 0.0000 0.0000 0.0000 0.0000 267 156 0.000000107912743 0.0 0.03 -31.755086802318 -31.755086802318 -31.755086558182 -31.755086450270 0.0000 0.0000 0.0000 0.0000 268 157 0.000000122973486 0.0 0.03 -31.755086851867 -31.755086851867 -31.755086573455 -31.755086450481 0.0000 0.0000 0.0000 0.0000 269 158 0.000000137684309 0.0 0.03 -31.755086900294 -31.755086900294 -31.755086588378 -31.755086450693 0.0000 0.0000 0.0000 0.0000 270 159 0.000000151753855 0.0 0.04 -31.755086946613 -31.755086946613 -31.755086602659 -31.755086450905 0.0000 0.0000 0.0000 0.0000 271 272 * Physical Quantities at step: 160 273 Pressure of Nuclei (GPa) 0.00000 160 274 Pressure Total (GPa) -0.22441 160 275 276 Spin contamination: s(s+1)= 2.01 (Slater) 2.03 (Becke) 2.00 (expected) 277 278 279 total energy = -31.75508698569 Hartree a.u. 280 kinetic energy = 13.24607 Hartree a.u. 281 electrostatic energy = -28.34902 Hartree a.u. 282 esr = 0.29870 Hartree a.u. 283 eself = 28.72384 Hartree a.u. 284 pseudopotential energy = -16.77589 Hartree a.u. 285 n-l pseudopotential energy = 6.92578 Hartree a.u. 286 exchange-correlation energy = -6.80203 Hartree a.u. 287 average potential = 0.00000 Hartree a.u. 288 289 290 291 Eigenvalues (eV), kp = 1 , spin = 1 292 293 -32.46 -20.58 -13.29 -13.22 -13.22 -6.98 -6.98 294 295 Eigenvalues (eV), kp = 1 , spin = 2 296 297 -31.17 -18.71 -12.41 -11.25 -11.25 298 299 300 CELL_PARAMETERS 301 12.00000000 0.00000000 0.00000000 302 0.00000000 12.00000000 0.00000000 303 0.00000000 0.00000000 12.00000000 304 305 System Density [g/cm^3] : 0.2075203704 306 307 308 System Volume [A.U.^3] : 1728.0000000000 309 310 311 Center of mass square displacement (a.u.): 0.000000 312 313 Total stress (GPa) 314 -0.22259174 0.00012974 0.00002605 315 0.00012974 -0.22109738 0.00001445 316 0.00002605 0.00001445 -0.22953314 317 ATOMIC_POSITIONS 318 O 0.32602631879585E+01 0.22871390591718E+01 0.51522157689949E+01 319 O 0.32603548120423E+01 0.22873489408290E+01 0.74900222310047E+01 320 321 ATOMIC_VELOCITIES 322 O 0.15823034937856E-07 0.84433045971499E-08 -0.35802274630514E-05 323 O -0.15823034937856E-07 -0.84433046387833E-08 0.35802274629959E-05 324 325 Forces acting on atoms (au): 326 O 0.38416708968462E-03 0.18416195196825E-03 -0.26223289883884E-03 327 O 0.37887631988833E-03 0.18140770557517E-03 0.40452446608744E-03 328 329 330 331 Partial temperatures (for each ionic specie) 332 Species Temp (K) Mean Square Displacement (a.u.) 333 1 3.94E-02 1.1826E-04 334 160 0.000000164902848 0.0 0.04 -31.755086985692 -31.755086985692 -31.755086611829 -31.755086446926 0.0000 0.0000 0.0000 0.0000 335 336 writing restart file (with schema): ./o2_53.save/ 337 restart : 0.02s CPU 0.02s WALL ( 1 calls) 338 339 340 Averaged Physical Quantities 341 accumulated this run 342 ekinc : 0.38016 0.00000 (AU) 343 ekin : 13.22037 13.24641 (AU) 344 epot : -50.60656 -51.92743 (AU) 345 total energy : -30.64597 -31.75509 (AU) 346 temperature : 0.21989 0.02401 (K ) 347 enthalpy : -30.64597 -31.75509 (AU) 348 econs : -30.64597 -31.75509 (AU) 349 pressure : 2.74120 -0.22118 (Gpa) 350 volume : 1728.00000 1728.00000 (AU) 351 352 353 354 Called by MAIN_LOOP: 355 initialize : 1.29s CPU 1.34s WALL ( 1 calls) 356 main_loop : 2.80s CPU 3.06s WALL ( 10 calls) 357 cpr_total : 2.81s CPU 3.08s WALL ( 1 calls) 358 359 Called by INIT_RUN: 360 init_readfil : 0.01s CPU 0.01s WALL ( 1 calls) 361 362 Called by CPR: 363 cpr_md : 2.81s CPU 3.08s WALL ( 10 calls) 364 move_electro : 2.76s CPU 3.00s WALL ( 10 calls) 365 366 Called by move_electrons: 367 rhoofr : 0.58s CPU 0.61s WALL ( 10 calls) 368 vofrho : 1.79s CPU 1.99s WALL ( 10 calls) 369 dforce : 0.10s CPU 0.10s WALL ( 60 calls) 370 calphi : 0.00s CPU 0.00s WALL ( 10 calls) 371 newd : 0.27s CPU 0.27s WALL ( 10 calls) 372 nlfl : 0.00s CPU 0.00s WALL ( 10 calls) 373 374 Called by ortho: 375 ortho_iter : 0.00s CPU 0.00s WALL ( 20 calls) 376 rsg : 0.00s CPU 0.00s WALL ( 20 calls) 377 rhoset : 0.00s CPU 0.00s WALL ( 20 calls) 378 sigset : 0.00s CPU 0.00s WALL ( 20 calls) 379 tauset : 0.00s CPU 0.00s WALL ( 20 calls) 380 ortho : 0.01s CPU 0.01s WALL ( 10 calls) 381 updatc : 0.00s CPU 0.00s WALL ( 10 calls) 382 383 Small boxes: 384 rhov : 0.04s CPU 0.04s WALL ( 10 calls) 385 fftb : 0.16s CPU 0.16s WALL ( 991 calls) 386 387 Low-level routines: 388 prefor : 0.00s CPU 0.00s WALL ( 21 calls) 389 nlfq : 0.01s CPU 0.01s WALL ( 10 calls) 390 nlsm1 : 0.00s CPU 0.00s WALL ( 11 calls) 391 nlsm2 : 0.01s CPU 0.01s WALL ( 10 calls) 392 fft : 0.38s CPU 0.39s WALL ( 231 calls) 393 ffts : 0.01s CPU 0.01s WALL ( 20 calls) 394 fftw : 0.13s CPU 0.13s WALL ( 180 calls) 395 betagx : 0.69s CPU 0.69s WALL ( 1 calls) 396 qradx : 0.48s CPU 0.48s WALL ( 1 calls) 397 nlinit : 1.25s CPU 1.27s WALL ( 1 calls) 398 init_dim : 0.01s CPU 0.01s WALL ( 1 calls) 399 newnlinit : 0.00s CPU 0.03s WALL ( 1 calls) 400 from_restart : 0.00s CPU 0.01s WALL ( 1 calls) 401 strucf : 0.00s CPU 0.00s WALL ( 11 calls) 402 calbec : 0.00s CPU 0.00s WALL ( 11 calls) 403 404 405 CP : 4.21s CPU 4.55s WALL 406 407 408 This run was terminated on: 20:25:18 24Apr2020 409 410=------------------------------------------------------------------------------= 411 JOB DONE. 412=------------------------------------------------------------------------------= 413