1 RUNNING , /home/giannozz/q-e-pseudolib/test-suite/..//bin/cp.x -input o2-us-para-pbe-4.in 2 3 Program CP v.6.5 starts on 24Apr2020 at 20:25:18 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-4.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 = 50 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 verlet algorithm for electron dynamics 64 with friction frice = 0.1000 , grease = 1.0000 65 Electron dynamics : the temperature is not controlled 66 67 Electronic states 68 ----------------- 69 Local Spin Density calculation 70 Number of Electrons= 12 71 Spins up = 7, occupations: 72 1.00 1.00 1.00 1.00 1.00 1.00 1.00 73 Spins down = 5, occupations: 74 1.00 1.00 1.00 1.00 1.00 75 76 77 Exchange and correlations functionals 78 ------------------------------------- 79 Exchange-correlation= SLA PW PBE PBE 80 ( 1 4 3 4 0 0 0) 81 82 83 Ions Simulation Parameters 84 -------------------------- 85 Ions are not allowed to move 86 Initial random displacement of ionic coordinates 87 specie amplitude 88 1 0.600000 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 97 Cell Dynamics Parameters (from STDIN) 98 ------------------------------------- 99 internal stress tensor calculated 100 Starting cell generated from CELLDM 101 Cell parameters will be re-read from restart file 102 Constant VOLUME Molecular dynamics 103 cell parameters are not allowed to move 104 105 Verbosity: iverbosity = 1 106 107 108 109 Simulation dimensions initialization 110 ------------------------------------ 111 112 unit vectors of full simulation cell 113 in real space: in reciprocal space (units 2pi/alat): 114 1 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000 115 2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000 116 3 0.0000 0.0000 12.0000 0.0000 0.0000 1.0000 117 118 G-vector sticks info 119 -------------------- 120 sticks: dense smooth PW G-vecs: dense smooth PW 121 Sum 2749 1369 349 108671 38401 4801 122 123 124 Real Mesh 125 --------- 126 Global Dimensions Local Dimensions Processor Grid 127 .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 128 60 60 60 60 60 60 1 1 1 129 Array leading dimensions ( nr1x, nr2x, nr3x ) = 60 60 60 130 Local number of cell to store the grid ( nrxx ) = 216000 131 Number of x-y planes for each processors: 132 | 60, 60 | 133 134 Smooth Real Mesh 135 ---------------- 136 Global Dimensions Local Dimensions Processor Grid 137 .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 138 45 45 45 45 45 45 1 1 1 139 Array leading dimensions ( nr1x, nr2x, nr3x ) = 45 45 45 140 Local number of cell to store the grid ( nrxx ) = 91125 141 Number of x-y planes for each processors: 142 | 45, 45 | 143 144 Small Box Real Mesh 145 ------------------- 146 Global Dimensions Local Dimensions Processor Grid 147 .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 148 24 24 24 24 24 24 1 1 1 149 Array leading dimensions ( nr1x, nr2x, nr3x ) = 24 24 24 150 Local number of cell to store the grid ( nrxx ) = 13824 151 152 unit vectors of box grid cell 153 in real space: in reciprocal space: 154 4.8000 0.0000 0.0000 1.0000 0.0000 0.0000 155 0.0000 4.8000 0.0000 0.0000 1.0000 0.0000 156 0.0000 0.0000 4.8000 0.0000 0.0000 1.0000 157 158 Reciprocal Space Mesh 159 --------------------- 160 Large Mesh 161 Global(ngm_g) MinLocal MaxLocal Average 162 54336 54336 54336 54336.00 163 Smooth Mesh 164 Global(ngms_g) MinLocal MaxLocal Average 165 19201 19201 19201 19201.00 166 Wave function Mesh 167 Global(ngw_g) MinLocal MaxLocal Average 168 2401 2401 2401 2401.00 169 170 Small box Mesh 171 ngb = 3490 not distributed to processors 172 173 174 System geometry initialization 175 ------------------------------ 176 cell parameters read from restart file 177 ibrav = 14 cell parameters 178 179 180 cell at current step : h(t) 181 12.00000 0.00000 0.00000 182 0.00000 12.00000 0.00000 183 0.00000 0.00000 12.00000 184 185 cell at previous step : h(t-dt) 186 12.00000 0.00000 0.00000 187 0.00000 12.00000 0.00000 188 0.00000 0.00000 12.00000 189 190 191 unit vectors of box grid cell 192 in real space: in reciprocal space: 193 4.8000 0.0000 0.0000 1.0000 0.0000 0.0000 194 0.0000 4.8000 0.0000 0.0000 1.0000 0.0000 195 0.0000 0.0000 4.8000 0.0000 0.0000 1.0000 196 197 Matrix Multiplication Performances 198 ortho mmul, time for parallel driver = 0.00000 with 1 procs 199 200 Constraints matrixes will be distributed block like on 201 ortho sub-group = 1* 1 procs 202 203 204 205 Pseudopotentials initialization 206 ------------------------------- 207is, nh(is), ngb, kkbeta, lmaxq = 1 8 3490 865 3 208 209 qqq 210 -0.1022 0.5410 0.0000 0.0000 211 0.5410 -2.5883 0.0000 0.0000 212 0.0000 0.0000 0.2297 0.2861 213 0.0000 0.0000 0.2861 0.3565 214 215 216 217 Common initialization 218 219 Specie: 1 220 1 indv= 1 ang. mom= 0 221 2 indv= 2 ang. mom= 0 222 3 indv= 3 ang. mom= 1 223 4 indv= 3 ang. mom= 1 224 5 indv= 3 ang. mom= 1 225 6 indv= 4 ang. mom= 1 226 7 indv= 4 ang. mom= 1 227 8 indv= 4 ang. mom= 1 228 229 dion 230 0.4798 -1.3236 0.0000 0.0000 231 -1.3236 2.2757 0.0000 0.0000 232 0.0000 0.0000 0.6278 0.8512 233 0.0000 0.0000 0.8512 1.1500 234 235 Cell parameters from input file are used in electron mass preconditioning 236 init_tpiba2= 0.27415568 237 238 Short Legend and Physical Units in the Output 239 --------------------------------------------- 240 NFI [int] - step index 241 EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics 242 TEMPH [K] - Temperature of the fictitious cell dynamics 243 TEMP [K] - Ionic temperature 244 ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian) 245 ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V ) 246 ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell 247 ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian 248 249 250 251 Randomization of SCALED ionic coordinates 252 Old Positions New Positions 253 0.271689 0.190595 0.429348 0.270708 0.168133 0.408664 254 0.271696 0.190612 0.624172 0.249080 0.214969 0.634706 255 256 formf: eself= 28.72384 257 formf: vps(g=0)= -0.0087653 rhops(g=0)= -0.0034722 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)= -0.0084059 rhops(g=0)= -0.0032422 261 formf: vps(g=0)= -0.0080624 rhops(g=0)= -0.0030274 262 formf: sum_g vps(g)= -2.4887968 sum_g rhops(g)= -0.5404975 263 Delta V(G=0): 0.021817Ry, 0.593660eV 264 265 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 266 161 0.335802130258224 0.0 0.00 -29.203402964150 -29.203402964150 -29.203402964150 -28.867600833892 0.0000 0.0000 0.0000 0.0000 267 162 0.792575510564474 0.0 0.00 -30.312433723630 -30.312433723630 -30.312433723630 -29.519858213065 0.0000 0.0000 0.0000 0.0000 268 163 1.032601626883975 0.0 0.00 -31.123556247010 -31.123556247010 -31.123556247010 -30.090954620126 0.0000 0.0000 0.0000 0.0000 269 164 1.041412616674776 0.0 0.00 -31.564829753566 -31.564829753566 -31.564829753566 -30.523417136891 0.0000 0.0000 0.0000 0.0000 270 165 0.723986356449049 0.0 0.00 -31.573623784867 -31.573623784867 -31.573623784867 -30.849637428418 0.0000 0.0000 0.0000 0.0000 271 166 0.358563508555860 0.0 0.00 -31.391665016489 -31.391665016489 -31.391665016489 -31.033101507933 0.0000 0.0000 0.0000 0.0000 272 167 0.145877946089591 0.0 0.00 -31.263484822721 -31.263484822721 -31.263484822721 -31.117606876632 0.0000 0.0000 0.0000 0.0000 273 168 0.112762221238181 0.0 0.00 -31.284225810842 -31.284225810842 -31.284225810842 -31.171463589604 0.0000 0.0000 0.0000 0.0000 274 169 0.172710005770193 0.0 0.00 -31.412857952619 -31.412857952619 -31.412857952619 -31.240147946849 0.0000 0.0000 0.0000 0.0000 275 170 0.224069927370560 0.0 0.00 -31.553802213914 -31.553802213914 -31.553802213914 -31.329732286544 0.0000 0.0000 0.0000 0.0000 276 171 0.215516290641553 0.0 0.00 -31.635807883659 -31.635807883659 -31.635807883659 -31.420291593017 0.0000 0.0000 0.0000 0.0000 277 172 0.157617968979145 0.0 0.00 -31.648428391539 -31.648428391539 -31.648428391539 -31.490810422560 0.0000 0.0000 0.0000 0.0000 278 173 0.092098498463225 0.0 0.00 -31.627155014079 -31.627155014079 -31.627155014079 -31.535056515615 0.0000 0.0000 0.0000 0.0000 279 174 0.051851687944531 0.0 0.00 -31.612769685547 -31.612769685547 -31.612769685547 -31.560917997602 0.0000 0.0000 0.0000 0.0000 280 175 0.041901326614288 0.0 0.00 -31.622120168570 -31.622120168570 -31.622120168570 -31.580218841955 0.0000 0.0000 0.0000 0.0000 281 176 0.047059268840094 0.0 0.00 -31.647099491162 -31.647099491162 -31.647099491162 -31.600040222322 0.0000 0.0000 0.0000 0.0000 282 177 0.050491182030652 0.0 0.00 -31.671433517947 -31.671433517947 -31.671433517947 -31.620942335916 0.0000 0.0000 0.0000 0.0000 283 178 0.045448396881569 0.0 0.00 -31.685668839409 -31.685668839409 -31.685668839409 -31.640220442528 0.0000 0.0000 0.0000 0.0000 284 179 0.034790662472501 0.0 0.00 -31.690403014626 -31.690403014626 -31.690403014626 -31.655612352154 0.0000 0.0000 0.0000 0.0000 285 180 0.024260731824539 0.0 0.00 -31.691055307694 -31.691055307694 -31.691055307694 -31.666794575869 0.0000 0.0000 0.0000 0.0000 286 181 0.017200546824254 0.0 0.00 -31.692040937650 -31.692040937650 -31.692040937650 -31.674840390826 0.0000 0.0000 0.0000 0.0000 287 182 0.013574691823622 0.0 0.00 -31.694624390642 -31.694624390642 -31.694624390642 -31.681049698819 0.0000 0.0000 0.0000 0.0000 288 183 0.011723643202371 0.0 0.00 -31.697956836388 -31.697956836388 -31.697956836388 -31.686233193185 0.0000 0.0000 0.0000 0.0000 289 184 0.010246951127318 0.0 0.00 -31.700922520751 -31.700922520751 -31.700922520751 -31.690675569623 0.0000 0.0000 0.0000 0.0000 290 185 0.008690373373969 0.0 0.00 -31.703122234717 -31.703122234717 -31.703122234717 -31.694431861343 0.0000 0.0000 0.0000 0.0000 291 186 0.007209093055047 0.0 0.00 -31.704774348312 -31.704774348312 -31.704774348312 -31.697565255257 0.0000 0.0000 0.0000 0.0000 292 187 0.005997000438760 0.0 0.00 -31.706186822557 -31.706186822557 -31.706186822557 -31.700189822118 0.0000 0.0000 0.0000 0.0000 293 188 0.005032358722640 0.0 0.00 -31.707438012622 -31.707438012622 -31.707438012622 -31.702405653900 0.0000 0.0000 0.0000 0.0000 294 189 0.004172345632860 0.0 0.00 -31.708427825300 -31.708427825300 -31.708427825300 -31.704255479668 0.0000 0.0000 0.0000 0.0000 295 190 0.003337569112880 0.0 0.00 -31.709084984364 -31.709084984364 -31.709084984364 -31.705747415251 0.0000 0.0000 0.0000 0.0000 296 191 0.002574928927033 0.0 0.00 -31.709480356528 -31.709480356528 -31.709480356528 -31.706905427601 0.0000 0.0000 0.0000 0.0000 297 192 0.001982263170069 0.0 0.00 -31.709776691707 -31.709776691707 -31.709776691707 -31.707794428537 0.0000 0.0000 0.0000 0.0000 298 193 0.001603241353467 0.0 0.00 -31.710106497302 -31.710106497302 -31.710106497302 -31.708503255948 0.0000 0.0000 0.0000 0.0000 299 194 0.001388795025808 0.0 0.00 -31.710496163220 -31.710496163220 -31.710496163220 -31.709107368195 0.0000 0.0000 0.0000 0.0000 300 195 0.001238244662867 0.0 0.00 -31.710881562900 -31.710881562900 -31.710881562900 -31.709643318237 0.0000 0.0000 0.0000 0.0000 301 196 0.001069360420926 0.0 0.00 -31.711179965646 -31.711179965646 -31.711179965646 -31.710110605225 0.0000 0.0000 0.0000 0.0000 302 197 0.000860717131122 0.0 0.00 -31.711354575572 -31.711354575572 -31.711354575572 -31.710493858441 0.0000 0.0000 0.0000 0.0000 303 198 0.000645035143913 0.0 0.00 -31.711431586426 -31.711431586426 -31.711431586426 -31.710786551282 0.0000 0.0000 0.0000 0.0000 304 199 0.000470697869092 0.0 0.00 -31.711472056772 -31.711472056772 -31.711472056772 -31.711001358903 0.0000 0.0000 0.0000 0.0000 305 306 * Physical Quantities at step: 200 307 308 from rhoofr: total integrated electronic density 309 spin up 310 in g-space = 7.000000 in r-space = 7.000000 311 spin down 312 in g-space = 5.000000 in r-space = 5.000000 313 Total Electronic Pressure (GPa) -10.12121 200 314 Pressure of Nuclei (GPa) 0.00000 200 315 Pressure Total (GPa) -2.51317 200 316 317 Spin contamination: s(s+1)= 2.01 (Slater) 2.03 (Becke) 2.00 (expected) 318 319 320 total energy = -31.71152869334 Hartree a.u. 321 kinetic energy = 12.92871 Hartree a.u. 322 electrostatic energy = -28.58238 Hartree a.u. 323 esr = 0.06985 Hartree a.u. 324 eself = 28.72384 Hartree a.u. 325 pseudopotential energy = -16.22393 Hartree a.u. 326 n-l pseudopotential energy = 6.81590 Hartree a.u. 327 exchange-correlation energy = -6.64983 Hartree a.u. 328 average potential = 0.00000 Hartree a.u. 329 330 331 332 Eigenvalues (eV), kp = 1 , spin = 1 333 334 -28.71 -22.27 -12.65 -11.70 -11.70 -8.27 -8.27 335 336 Eigenvalues (eV), kp = 1 , spin = 2 337 338 -27.27 -20.40 -11.91 -9.72 -9.71 339 340 341 CELL_PARAMETERS 342 12.00000000 0.00000000 0.00000000 343 0.00000000 12.00000000 0.00000000 344 0.00000000 0.00000000 12.00000000 345 346 System Density [g/cm^3] : 0.2075203704 347 348 349 System Volume [A.U.^3] : 1728.0000000000 350 351 352 Center of mass square displacement (a.u.): 0.023884 353 354 Total stress (GPa) 355 -0.06933890 0.12214803 0.63558090 356 0.12214803 -0.27000691 -1.36671525 357 0.63558259 -1.36671894 -7.20016956 358 ATOMIC_POSITIONS 359 O 0.32484902671778E+01 0.20176019628132E+01 0.49039634471675E+01 360 O 0.29889586561100E+01 0.25796289383465E+01 0.76164737755484E+01 361 362 ATOMIC_VELOCITIES 363 O 0.33085582400244E-06 0.15941785316568E-06 -0.36498202412604E-05 364 O 0.29702960232108E-06 0.14139840105720E-06 0.37669076837376E-05 365 366 Forces acting on atoms (au): 367 O -0.11831336870714E-01 0.21531410721690E-01 0.15154746993647E+00 368 O 0.82412063921803E-02 -0.22484577228144E-01 -0.15854669835288E+00 369 370 371 372 Partial temperatures (for each ionic specie) 373 Species Temp (K) Mean Square Displacement (a.u.) 374 1 0.00E+00 1.3510E-01 375 376 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 377 200 0.000364194987046 0.0 0.00 -31.711528693340 -31.711528693340 -31.711528693340 -31.711164498353 0.0000 0.0000 0.0000 0.0000 378 379 writing restart file (with schema): ./o2_53.save/ 380 restart : 0.00s CPU 0.01s WALL ( 1 calls) 381 201 0.000316533174420 0.0 0.00 -31.711618449069 -31.711618449069 -31.711618449069 -31.711301915894 0.0000 0.0000 0.0000 0.0000 382 202 0.000295567507579 0.0 0.00 -31.711723698651 -31.711723698651 -31.711723698651 -31.711428131144 0.0000 0.0000 0.0000 0.0000 383 203 0.000269794552137 0.0 0.00 -31.711813957089 -31.711813957089 -31.711813957089 -31.711544162537 0.0000 0.0000 0.0000 0.0000 384 204 0.000225881889432 0.0 0.00 -31.711869405790 -31.711869405790 -31.711869405790 -31.711643523901 0.0000 0.0000 0.0000 0.0000 385 205 0.000170641777652 0.0 0.00 -31.711891356892 -31.711891356892 -31.711891356892 -31.711720715115 0.0000 0.0000 0.0000 0.0000 386 206 0.000120262935111 0.0 0.00 -31.711896473312 -31.711896473312 -31.711896473312 -31.711776210377 0.0000 0.0000 0.0000 0.0000 387 207 0.000086924326066 0.0 0.00 -31.711902958054 -31.711902958054 -31.711902958054 -31.711816033728 0.0000 0.0000 0.0000 0.0000 388 208 0.000071878487966 0.0 0.00 -31.711919645400 -31.711919645400 -31.711919645400 -31.711847766912 0.0000 0.0000 0.0000 0.0000 389 209 0.000067459211756 0.0 0.00 -31.711944043086 -31.711944043086 -31.711944043086 -31.711876583874 0.0000 0.0000 0.0000 0.0000 390 391 * Physical Quantities at step: 210 392 Pressure of Nuclei (GPa) 0.00000 210 393 Pressure Total (GPa) -2.60450 210 394 395 Spin contamination: s(s+1)= 2.01 (Slater) 2.03 (Becke) 2.00 (expected) 396 397 398 total energy = -31.71196791949 Hartree a.u. 399 kinetic energy = 12.92027 Hartree a.u. 400 electrostatic energy = -28.58136 Hartree a.u. 401 esr = 0.06985 Hartree a.u. 402 eself = 28.72384 Hartree a.u. 403 pseudopotential energy = -16.21679 Hartree a.u. 404 n-l pseudopotential energy = 6.81333 Hartree a.u. 405 exchange-correlation energy = -6.64742 Hartree a.u. 406 average potential = 0.00000 Hartree a.u. 407 408 409 410 Eigenvalues (eV), kp = 1 , spin = 1 411 412 -28.75 -22.29 -12.69 -11.73 -11.73 -8.30 -8.29 413 414 Eigenvalues (eV), kp = 1 , spin = 2 415 416 -27.31 -20.42 -11.95 -9.74 -9.74 417 418 419 CELL_PARAMETERS 420 12.00000000 0.00000000 0.00000000 421 0.00000000 12.00000000 0.00000000 422 0.00000000 0.00000000 12.00000000 423 424 System Density [g/cm^3] : 0.2075203704 425 426 427 System Volume [A.U.^3] : 1728.0000000000 428 429 430 Center of mass square displacement (a.u.): 0.023884 431 432 Total stress (GPa) 433 -0.35451652 0.09158583 0.62108335 434 0.09158583 -0.55227876 -1.33014670 435 0.62108504 -1.33015035 -6.90669974 436 ATOMIC_POSITIONS 437 O 0.32484902671778E+01 0.20176019628132E+01 0.49039634471675E+01 438 O 0.29889586561100E+01 0.25796289383465E+01 0.76164737755484E+01 439 440 ATOMIC_VELOCITIES 441 O 0.33085582400244E-06 0.15941785316568E-06 -0.36498202412604E-05 442 O 0.29702960232108E-06 0.14139840105720E-06 0.37669076837376E-05 443 444 Forces acting on atoms (au): 445 O -0.12439202046669E-01 0.31845597543043E-01 0.14599565542162E+00 446 O 0.15848168177776E-01 -0.31669513226132E-01 -0.14442534868118E+00 447 448 449 450 Partial temperatures (for each ionic specie) 451 Species Temp (K) Mean Square Displacement (a.u.) 452 1 0.00E+00 1.3510E-01 453 210 0.000064075240129 0.0 0.00 -31.711967919493 -31.711967919493 -31.711967919493 -31.711903844253 0.0000 0.0000 0.0000 0.0000 454 455 writing restart file (with schema): ./o2_53.save/ 456 restart : 0.01s CPU 0.02s WALL ( 2 calls) 457 458 459 Averaged Physical Quantities 460 accumulated this run 461 ekinc : 0.31728 0.11605 (AU) 462 ekin : 13.16855 13.00270 (AU) 463 epot : -50.78345 -51.34948 (AU) 464 total energy : -30.86582 -31.56933 (AU) 465 temperature : 0.16754 0.00000 (K ) 466 enthalpy : -30.86582 -31.56933 (AU) 467 econs : -30.86582 -31.56933 (AU) 468 pressure : 1.66620 -1.77380 (Gpa) 469 volume : 1728.00000 1728.00000 (AU) 470 471 472 473 Called by MAIN_LOOP: 474 initialize : 1.31s CPU 1.33s WALL ( 1 calls) 475 main_loop : 13.97s CPU 15.03s WALL ( 50 calls) 476 cpr_total : 13.98s CPU 15.05s WALL ( 1 calls) 477 478 Called by INIT_RUN: 479 init_readfil : 0.01s CPU 0.01s WALL ( 1 calls) 480 481 Called by CPR: 482 cpr_md : 13.98s CPU 15.05s WALL ( 50 calls) 483 move_electro : 13.81s CPU 14.86s WALL ( 50 calls) 484 485 Called by move_electrons: 486 rhoofr : 2.89s CPU 2.95s WALL ( 50 calls) 487 vofrho : 8.97s CPU 9.95s WALL ( 50 calls) 488 dforce : 0.52s CPU 0.52s WALL ( 300 calls) 489 calphi : 0.01s CPU 0.01s WALL ( 50 calls) 490 newd : 1.35s CPU 1.35s WALL ( 50 calls) 491 nlfl : 0.00s CPU 0.00s WALL ( 50 calls) 492 493 Called by ortho: 494 ortho_iter : 0.00s CPU 0.00s WALL ( 100 calls) 495 rsg : 0.01s CPU 0.01s WALL ( 100 calls) 496 rhoset : 0.00s CPU 0.00s WALL ( 100 calls) 497 sigset : 0.00s CPU 0.00s WALL ( 100 calls) 498 tauset : 0.00s CPU 0.00s WALL ( 100 calls) 499 ortho : 0.04s CPU 0.04s WALL ( 50 calls) 500 updatc : 0.00s CPU 0.00s WALL ( 50 calls) 501 502 Small boxes: 503 rhov : 0.19s CPU 0.19s WALL ( 50 calls) 504 fftb : 0.78s CPU 0.78s WALL ( 4902 calls) 505 506 Low-level routines: 507 prefor : 0.01s CPU 0.01s WALL ( 51 calls) 508 nlfq : 0.03s CPU 0.03s WALL ( 50 calls) 509 nlsm1 : 0.01s CPU 0.01s WALL ( 51 calls) 510 nlsm2 : 0.03s CPU 0.03s WALL ( 50 calls) 511 fft : 1.89s CPU 1.93s WALL ( 1152 calls) 512 ffts : 0.07s CPU 0.07s WALL ( 100 calls) 513 fftw : 0.65s CPU 0.66s WALL ( 900 calls) 514 betagx : 0.69s CPU 0.69s WALL ( 1 calls) 515 qradx : 0.47s CPU 0.47s WALL ( 1 calls) 516 nlinit : 1.26s CPU 1.27s WALL ( 1 calls) 517 init_dim : 0.01s CPU 0.01s WALL ( 1 calls) 518 newnlinit : 0.02s CPU 0.03s WALL ( 1 calls) 519 from_restart : 0.00s CPU 0.00s WALL ( 1 calls) 520 strucf : 0.00s CPU 0.00s WALL ( 1 calls) 521 calbec : 0.01s CPU 0.01s WALL ( 51 calls) 522 523 524 CP : 15.40s CPU 16.50s WALL 525 526 527 This run was terminated on: 20:25:35 24Apr2020 528 529=------------------------------------------------------------------------------= 530 JOB DONE. 531=------------------------------------------------------------------------------= 532