1=------------------------------------------------------------------------------= 2 3 CP: variable-cell Car-Parrinello molecular dynamics 4 using norm-conserving and ultrasoft Vanderbilt pseudopotentials 5 6 Version: 4.0 - Mon Oct 8 02:36:14 CEST 2007 7 Authors: Alfredo Pasquarello, Kari Laasonen, Andrea Trave, Roberto Car, 8 Paolo Giannozzi, Nicola Marzari, Carlo Cavazzoni, Guido Chiarotti, 9 Sandro Scandolo, Paolo Focher, Gerardo Ballabio, and others 10 11=------------------------------------------------------------------------------= 12 13 This run was started on: 4:17:51 21Dec2007 14 15 Serial Build 16 17 Job Title: Water 32 molecules 18 19 20 Atomic Pseudopotentials Parameters 21 ---------------------------------- 22 23 Reading pseudopotential for specie # 1 from file : 24 /home/giannozz/espresso/pseudo/O.BLYP.UPF 25 file type is 20: UPF 26 27 Type is NC and NONLOCAL. 28 Local component is ..... : 1 29 Non local components are : 0 30 Pseudo charge : 6.000 31 32 Pseudopotentials Grid : Channels = 2, Mesh = 631 33 34 point radius vloc ( vnl - vloc ) 35 1 0.781250E-03 -0.253772E+02 0.392686E-02 36 157 0.116993E-01 -0.239772E+02 0.588100E-01 37 315 0.181383E+00 -0.201489E+02 0.915268E+00 38 631 0.435987E+02 -0.137619E+00 0.000000E+00 39 40 Atomic wavefunction Grid : Channels = 2, Mesh = 631 41 42 Channels occupation number : 2.0000 4.0000 43 point radius wavefunction 44 1 0.781250E-03 0.255544E-03 0.103901E-05 45 157 0.116993E-01 0.382712E-02 0.232913E-03 46 315 0.181383E+00 0.605741E-01 0.510268E-01 47 631 0.435987E+02 0.000000E+00 0.000000E+00 48 49 Warning XC functionals forced to be: BLYP 50 51 Reading pseudopotential for specie # 2 from file : 52 /home/giannozz/espresso/pseudo/H.fpmd.UPF 53 file type is 20: UPF 54 55 Type is NC and LOCAL. 56 Local component is ..... : 0 57 Pseudo charge : 1.000 58 59 Pseudopotentials Grid : Channels = 1, Mesh = 809 60 61 point radius vloc ( vnl - vloc ) 62 1 0.112299E-02 -0.647505E+01 63 202 0.170886E+00 -0.525294E+01 64 404 0.266620E+02 -0.375065E-01 65 809 0.665464E+06 -0.150271E-05 66 67 Atomic wavefunction Grid : Channels = 1, Mesh = 809 68 69 Channels occupation number : 1.0000 70 point radius wavefunction 71 1 0.112299E-02 0.000000E+00 72 202 0.170886E+00 0.000000E+00 73 404 0.266620E+02 0.000000E+00 74 809 0.665464E+06 0.000000E+00 75 76 Warning XC functionals forced to be: BLYP 77 78 79 Main Simulation Parameters (from input) 80 --------------------------------------- 81 Restart Mode = -1 from_scratch 82 Number of MD Steps = 10 83 Print out every 10 MD Steps 84 Reads from unit = 50 85 Writes to unit = -1 86 MD Simulation time step = 5.00 87 Electronic fictitious mass (emass) = 400.00 88 emass cut-off = 2.50 89 90 Simulation Cell Parameters (from input) 91 external pressure = 0.00 [GPa] 92 wmass (read from input) = 70000.00 [AU] 93 ibrav = 14 94 alat = 18.65000000 95 a1 = 18.65000000 0.00000000 0.00000000 96 a2 = 0.00000000 18.65000000 0.00000000 97 a3 = 0.00000000 0.00000000 18.65000000 98 99 b1 = 0.05361930 0.00000000 0.00000000 100 b2 = 0.00000000 0.05361930 0.00000000 101 b3 = 0.00000000 0.00000000 0.05361930 102 omega = 6486.88962500 103 104 Energy Cut-offs 105 --------------- 106 Ecutwfc = 70.0 Ry, Ecutrho = 280.0 Ry, Ecuts = 280.0 Ry 107 Gcutwfc = 24.8 , Gcutrho = 49.7 Gcuts = 49.7 108 modified kinetic energy functional, with parameters: 109 ecutz = 68.0000 ecsig = 8.0000 ecfix = 68.00 110 NOTA BENE: refg, mmx = 0.050000 6720 111 Eigenvalues calculated without the kinetic term contribution 112 Orthog. with lagrange multipliers : eps = 0.50E-07, max = 15 113 Electron dynamics with steepest descent 114 Electron dynamics : the temperature is not controlled 115 initial random displacement of el. coordinates with amplitude= 0.020000 116 117 Electronic states 118 ----------------- 119 Number of Electron = 256, of States = 128 120 Occupation numbers : 121 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 122 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 123 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 124 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 125 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 126 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 127 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 128 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 129 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 130 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 131 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 132 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 133 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 134 135 136 Exchange and correlations functionals 137 ------------------------------------- 138 Using Local Density Approximation with 139 Exchange functional: SLATER 140 Correlation functional: LEE, YANG, AND PARR 141 Using Generalized Gradient Corrections with 142 Exchange functional: BECKE 143 Correlation functional: PERDEW AND WANG 144 Exchange-correlation = BLYP (1313) 145 Wavefunctions will be written to file as Kohn-Sham states 146 147 148 Ions Simulation Parameters 149 -------------------------- 150 Ions are not allowed to move 151 Ionic position (from input) 152 sorted by specie, and converted to real a.u. coordinates 153 Species 1 atoms = 32 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 0.80 (a.u.) 154 6.232830 7.195170 3.174230 155 12.460065 1.439780 1.857540 156 9.127310 5.132480 18.023360 157 15.617510 0.307725 16.570525 158 7.765860 2.622190 10.022510 159 17.158000 5.121290 13.948335 160 17.340770 12.605535 1.018290 161 9.692405 10.766645 4.606550 162 15.764845 4.304420 4.720315 163 13.204200 8.414880 2.055230 164 11.743905 12.568235 8.759905 165 12.847985 8.258220 15.106500 166 17.294145 16.522035 5.125020 167 13.539900 17.851780 8.418610 168 17.790235 11.743905 11.756960 169 1.182410 7.827405 4.970225 170 0.164120 2.627785 9.461145 171 14.998330 8.159375 9.216830 172 13.019565 3.530445 10.878545 173 5.423420 9.694270 9.761410 174 3.422275 7.405915 14.561920 175 4.569250 3.774760 6.479010 176 5.710630 2.935510 14.910675 177 8.327225 15.645485 4.030265 178 3.601315 10.701370 0.091385 179 3.504335 18.025225 3.541635 180 1.633740 12.433955 7.618525 181 4.918005 13.942740 14.694335 182 9.703595 11.803585 13.454110 183 6.926610 16.342995 9.136635 184 14.761475 15.460850 13.155710 185 2.678140 18.461635 17.338905 186 Species 2 atoms = 64 mass = 1837.29 (a.u.), 1.01 (amu) rcmax = 0.50 (a.u.) 187 6.978830 6.266400 1.732585 188 5.874750 6.016490 4.610280 189 17.540325 3.364460 8.422340 190 11.305630 0.160390 2.558780 191 13.485815 0.660210 0.492360 192 10.182900 3.733730 18.433660 193 10.261230 6.096685 16.839085 194 15.921505 1.956385 15.815200 195 7.928115 0.805680 9.716650 196 6.941530 2.877695 11.702875 197 13.131465 0.906390 9.155285 198 17.489970 4.086215 12.346300 199 16.939795 13.687235 2.450610 200 11.078100 10.076595 3.578935 201 8.230245 9.586100 4.295095 202 14.873375 3.026895 3.616235 203 17.439615 4.643850 4.045185 204 13.978175 7.075810 3.289860 205 14.489185 9.811765 1.769885 206 13.506330 12.100120 8.418610 207 10.839380 11.480940 7.521545 208 14.192650 7.443215 14.147890 209 13.526845 8.483885 16.807380 210 18.286325 15.140070 5.889670 211 16.363510 17.221410 6.542420 212 15.416090 17.590680 15.265025 213 12.008735 16.885710 8.687170 214 16.969635 13.207930 12.568235 215 2.137290 6.480875 5.835585 216 2.195105 8.564080 3.610640 217 1.835160 3.476360 9.214965 218 16.285180 9.144095 10.130680 219 15.789090 7.547655 7.655825 220 11.158295 3.448385 10.738670 221 13.530575 5.345090 10.479435 222 4.602820 11.208650 9.228020 223 6.816575 10.279880 10.753590 224 4.136570 8.351470 13.025160 225 4.237280 5.645355 14.427640 226 0.165985 5.915780 14.451885 227 5.979190 3.274940 7.694990 228 4.304420 2.331250 5.222000 229 4.513300 1.915355 15.945750 230 6.997480 3.660995 16.231095 231 6.484605 15.962535 3.545365 232 8.836370 13.834570 3.922095 233 0.553905 12.357490 1.128325 234 4.975820 9.996400 1.117135 235 3.153715 18.431795 1.786670 236 1.775480 17.489970 4.172005 237 0.300265 12.100120 8.892320 238 1.753100 10.703235 6.954585 239 5.087720 13.045675 16.341130 240 6.622615 13.948335 14.019205 241 10.839380 10.399240 14.134835 242 10.453325 12.340705 11.840885 243 3.246965 9.584235 17.314660 244 5.643490 15.028170 9.481660 245 7.584955 15.988645 7.348100 246 13.129600 14.854725 13.735725 247 14.390340 16.053920 11.370905 248 0.276020 11.270195 13.174360 249 3.420410 16.993880 16.154630 250 0.917580 18.452310 17.171055 251 Ionic position read from input file 252 253 254 Cell Dynamics Parameters (from STDIN) 255 ------------------------------------- 256 internal stress tensor calculated 257 Starting cell generated from CELLDM 258 Constant VOLUME Molecular dynamics 259 cell parameters are not allowed to move 260 261 262 Potentials Parameters 263 --------------------- 264 Ewald sum over 3*3*3 cells 265 266 Verbosity: iprsta = 1 267 268 269 270 Simulation dimensions initialization 271 ------------------------------------ 272 273 unit vectors of full simulation cell 274 in real space: in reciprocal space (units 2pi/alat): 275 1 18.6500 0.0000 0.0000 1.0000 0.0000 0.0000 276 2 0.0000 18.6500 0.0000 0.0000 1.0000 0.0000 277 3 0.0000 0.0000 18.6500 0.0000 0.0000 1.0000 278 279 Stick Mesh 280 ---------- 281 nst = 3881, nstw = 967, nsts = 3881 282 PEs n.st n.stw n.sts n.g n.gw n.gs 283 1 7761 1933 7761 513171 64085 513171 284 0 7761 1933 7761 513171 64085 513171 285 286 287 Real Mesh 288 --------- 289 Global Dimensions Local Dimensions Processor Grid 290 .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 291 100 100 100 100 100 100 1 1 1 292 Array leading dimensions ( nr1x, nr2x, nr3x ) = 100 100 100 293 Local number of cell to store the grid ( nnrx ) = 1000000 294 Number of x-y planes for each processors: 295 nr3l = 100 296 297 Smooth Real Mesh 298 ---------------- 299 Global Dimensions Local Dimensions Processor Grid 300 .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 301 100 100 100 100 100 100 1 1 1 302 Array leading dimensions ( nr1x, nr2x, nr3x ) = 100 100 100 303 Local number of cell to store the grid ( nnrx ) = 1000000 304 Number of x-y planes for each processors: 305 nr3sl = 100 306 307 Reciprocal Space Mesh 308 --------------------- 309 Large Mesh 310 PE Global(ngmt) Local(ngm) MaxLocal(ngmx) 311 1 256586 256586 256586 312 Smooth Mesh 313 PE Global(ngst) Local(ngs) MaxLocal(ngsx) 314 1 256586 256586 256586 315 Wave function Mesh 316 PE Global(ngwt) Local(ngw) MaxLocal(ngwx) 317 1 32043 32043 32043 318 319 320 Estimated Sizes of the problem 321 ------------------------------ 322 dimension of the problem (byte/pe) : 432551232 323 324 325 System geometry initialization 326 ------------------------------ 327 328 Scaled positions from standard input 329 O 0.334200E+00 0.385800E+00 0.170200E+00 330 O 0.668100E+00 0.772000E-01 0.996000E-01 331 O 0.489400E+00 0.275200E+00 0.966400E+00 332 O 0.837400E+00 0.165000E-01 0.888500E+00 333 O 0.416400E+00 0.140600E+00 0.537400E+00 334 O 0.920000E+00 0.274600E+00 0.747900E+00 335 O 0.929800E+00 0.675900E+00 0.546000E-01 336 O 0.519700E+00 0.577300E+00 0.247000E+00 337 O 0.845300E+00 0.230800E+00 0.253100E+00 338 O 0.708000E+00 0.451200E+00 0.110200E+00 339 O 0.629700E+00 0.673900E+00 0.469700E+00 340 O 0.688900E+00 0.442800E+00 0.810000E+00 341 O 0.927300E+00 0.885900E+00 0.274800E+00 342 O 0.726000E+00 0.957200E+00 0.451400E+00 343 O 0.953900E+00 0.629700E+00 0.630400E+00 344 O 0.634000E-01 0.419700E+00 0.266500E+00 345 O 0.880000E-02 0.140900E+00 0.507300E+00 346 O 0.804200E+00 0.437500E+00 0.494200E+00 347 O 0.698100E+00 0.189300E+00 0.583300E+00 348 O 0.290800E+00 0.519800E+00 0.523400E+00 349 O 0.183500E+00 0.397100E+00 0.780800E+00 350 O 0.245000E+00 0.202400E+00 0.347400E+00 351 O 0.306200E+00 0.157400E+00 0.799500E+00 352 O 0.446500E+00 0.838900E+00 0.216100E+00 353 O 0.193100E+00 0.573800E+00 0.490000E-02 354 O 0.187900E+00 0.966500E+00 0.189900E+00 355 O 0.876000E-01 0.666700E+00 0.408500E+00 356 O 0.263700E+00 0.747600E+00 0.787900E+00 357 O 0.520300E+00 0.632900E+00 0.721400E+00 358 O 0.371400E+00 0.876300E+00 0.489900E+00 359 O 0.791500E+00 0.829000E+00 0.705400E+00 360 O 0.143600E+00 0.989900E+00 0.929700E+00 361 H 0.374200E+00 0.336000E+00 0.929000E-01 362 H 0.315000E+00 0.322600E+00 0.247200E+00 363 H 0.940500E+00 0.180400E+00 0.451600E+00 364 H 0.606200E+00 0.860000E-02 0.137200E+00 365 H 0.723100E+00 0.354000E-01 0.264000E-01 366 H 0.546000E+00 0.200200E+00 0.988400E+00 367 H 0.550200E+00 0.326900E+00 0.902900E+00 368 H 0.853700E+00 0.104900E+00 0.848000E+00 369 H 0.425100E+00 0.432000E-01 0.521000E+00 370 H 0.372200E+00 0.154300E+00 0.627500E+00 371 H 0.704100E+00 0.486000E-01 0.490900E+00 372 H 0.937800E+00 0.219100E+00 0.662000E+00 373 H 0.908300E+00 0.733900E+00 0.131400E+00 374 H 0.594000E+00 0.540300E+00 0.191900E+00 375 H 0.441300E+00 0.514000E+00 0.230300E+00 376 H 0.797500E+00 0.162300E+00 0.193900E+00 377 H 0.935100E+00 0.249000E+00 0.216900E+00 378 H 0.749500E+00 0.379400E+00 0.176400E+00 379 H 0.776900E+00 0.526100E+00 0.949000E-01 380 H 0.724200E+00 0.648800E+00 0.451400E+00 381 H 0.581200E+00 0.615600E+00 0.403300E+00 382 H 0.761000E+00 0.399100E+00 0.758600E+00 383 H 0.725300E+00 0.454900E+00 0.901200E+00 384 H 0.980500E+00 0.811800E+00 0.315800E+00 385 H 0.877400E+00 0.923400E+00 0.350800E+00 386 H 0.826600E+00 0.943200E+00 0.818500E+00 387 H 0.643900E+00 0.905400E+00 0.465800E+00 388 H 0.909900E+00 0.708200E+00 0.673900E+00 389 H 0.114600E+00 0.347500E+00 0.312900E+00 390 H 0.117700E+00 0.459200E+00 0.193600E+00 391 H 0.984000E-01 0.186400E+00 0.494100E+00 392 H 0.873200E+00 0.490300E+00 0.543200E+00 393 H 0.846600E+00 0.404700E+00 0.410500E+00 394 H 0.598300E+00 0.184900E+00 0.575800E+00 395 H 0.725500E+00 0.286600E+00 0.561900E+00 396 H 0.246800E+00 0.601000E+00 0.494800E+00 397 H 0.365500E+00 0.551200E+00 0.576600E+00 398 H 0.221800E+00 0.447800E+00 0.698400E+00 399 H 0.227200E+00 0.302700E+00 0.773600E+00 400 H 0.890000E-02 0.317200E+00 0.774900E+00 401 H 0.320600E+00 0.175600E+00 0.412600E+00 402 H 0.230800E+00 0.125000E+00 0.280000E+00 403 H 0.242000E+00 0.102700E+00 0.855000E+00 404 H 0.375200E+00 0.196300E+00 0.870300E+00 405 H 0.347700E+00 0.855900E+00 0.190100E+00 406 H 0.473800E+00 0.741800E+00 0.210300E+00 407 H 0.297000E-01 0.662600E+00 0.605000E-01 408 H 0.266800E+00 0.536000E+00 0.599000E-01 409 H 0.169100E+00 0.988300E+00 0.958000E-01 410 H 0.952000E-01 0.937800E+00 0.223700E+00 411 H 0.161000E-01 0.648800E+00 0.476800E+00 412 H 0.940000E-01 0.573900E+00 0.372900E+00 413 H 0.272800E+00 0.699500E+00 0.876200E+00 414 H 0.355100E+00 0.747900E+00 0.751700E+00 415 H 0.581200E+00 0.557600E+00 0.757900E+00 416 H 0.560500E+00 0.661700E+00 0.634900E+00 417 H 0.174100E+00 0.513900E+00 0.928400E+00 418 H 0.302600E+00 0.805800E+00 0.508400E+00 419 H 0.406700E+00 0.857300E+00 0.394000E+00 420 H 0.704000E+00 0.796500E+00 0.736500E+00 421 H 0.771600E+00 0.860800E+00 0.609700E+00 422 H 0.148000E-01 0.604300E+00 0.706400E+00 423 H 0.183400E+00 0.911200E+00 0.866200E+00 424 H 0.492000E-01 0.989400E+00 0.920700E+00 425 426 427 Pseudopotentials initialization 428 ------------------------------- 429 430 431 Common initialization 432 433 Specie: 1 434 1 indv= 1 ang. mom= 0 435 436 dion 437 3.2390 438 439 Specie: 2 440 441 dion 442 443 Short Legend and Physical Units in the Output 444 --------------------------------------------- 445 NFI [int] - step index 446 EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics 447 TEMPH [K] - Temperature of the fictitious cell dynamics 448 TEMP [K] - Ionic temperature 449 ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian) 450 ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V ) 451 ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell 452 ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian 453 454 455 456 Wave Initialization: random initial wave-functions 457 Occupation number from init 458 nbnd = 128 459 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 460 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 461 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 462 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 463 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 464 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 465 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 466 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 467 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 468 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 469 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 470 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 471 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 472 473 formf: eself= 625.54150 474 formf: vps(g=0)= -0.0017634 rhops(g=0)= -0.0009249 475 formf: sum_g vps(g)= -6.3380944 sum_g rhops(g)= -1.0527308 476 formf: vps(g=0)= -0.0001280 rhops(g=0)= -0.0001542 477 formf: sum_g vps(g)= -2.0909089 sum_g rhops(g)= -0.7184255 478 479 from rhoofr: total integrated electronic density 480 in g-space = 256.000000 in r-space = 256.000000 481 482 ESR (real part of Ewald sum) = 0.10196278D+01 483 484 1 ******** 0.0 0.0 1588.55259 1588.55259 1588.55259 1717.42413 0.0000 0.0000 0.0000 0.0000 485 2 ******** 0.0 0.0 1293.03183 1293.03183 1293.03183 1441.98354 0.0000 0.0000 0.0000 0.0000 486 3 ******** 0.0 0.0 980.36223 980.36223 980.36223 1134.03683 0.0000 0.0000 0.0000 0.0000 487 4 ******** 0.0 0.0 682.95085 682.95085 682.95085 826.36496 0.0000 0.0000 0.0000 0.0000 488 5 ******** 0.0 0.0 422.76813 422.76813 422.76813 546.45738 0.0000 0.0000 0.0000 0.0000 489 6 ******** 0.0 0.0 209.08364 209.08364 209.08364 309.69326 0.0000 0.0000 0.0000 0.0000 490 7 78.74755 0.0 0.0 40.93125 40.93125 40.93125 119.67879 0.0000 0.0000 0.0000 0.0000 491 8 60.35550 0.0 0.0 -88.24272 -88.24272 -88.24272 -27.88722 0.0000 0.0000 0.0000 0.0000 492 9 45.85555 0.0 0.0 -186.42539 -186.42539 -186.42539 -140.56984 0.0000 0.0000 0.0000 0.0000 493 494 * Physical Quantities at step: 10 495 496 Simulated time t = 0.12094422D-02 ps 497 498 from rhoofr: total integrated electronic density 499 in g-space = 256.000000 in r-space = 256.000000 500 501 502 MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr) 503 MAIN: 0.347915D+02 0.1D-05 0.744465D+02 0.1D-07 0.891309D+00 0.1D+11 504 MAIN: convergence NOT achieved for system relaxation 505 506 507 508 total energy = -260.87193 Hartree a.u. 509 kinetic energy = 438.25896 Hartree a.u. 510 electrostatic energy = -516.70240 Hartree a.u. 511 esr = 1.01963 Hartree a.u. 512 eself = 625.54150 Hartree a.u. 513 pseudopotential energy = -157.80523 Hartree a.u. 514 n-l pseudopotential energy = 76.29453 Hartree a.u. 515 exchange-correlation energy = -100.91779 Hartree a.u. 516 average potential = 0.00000 Hartree a.u. 517 518 519 520 Eigenvalues (eV), kp = 1 , spin = 1 521 522 -43.23 -42.62 -41.82 -41.62 -40.99 -40.84 -40.53 -40.38 -40.32 -40.11 523 -40.03 -39.80 -39.75 -39.66 -39.26 -39.23 -39.12 -39.01 -38.86 -38.69 524 -38.41 -37.57 -37.48 -37.14 -36.82 -36.60 -36.33 -36.15 -35.86 -35.11 525 -34.27 -32.48 -13.76 -13.49 -13.14 -12.79 -12.48 -12.01 -11.63 -11.13 526 -11.06 -10.73 -10.29 -9.87 -9.64 -9.53 -9.29 -8.91 -8.48 -8.29 527 -8.26 -8.06 -7.54 -6.97 -6.71 -6.57 -6.10 -5.82 -5.56 -5.30 528 -4.81 -4.76 -4.35 -3.96 -3.85 -3.45 -3.04 -2.67 -2.40 -2.17 529 -2.07 -1.85 -1.25 -1.06 -0.68 -0.05 0.09 0.59 1.06 1.21 530 1.35 2.34 2.47 2.89 3.08 3.36 3.91 4.33 4.80 5.17 531 5.52 5.88 6.16 6.62 6.70 7.75 8.02 8.27 8.81 9.28 532 9.68 10.66 10.77 11.27 11.48 11.55 12.20 12.42 13.40 13.68 533 13.83 14.25 14.86 15.26 15.90 16.04 16.49 16.74 17.43 17.47 534 17.80 18.17 18.57 19.28 19.57 20.03 20.66 21.16 535 536 Allocated memory (kb) = 483396 537 538 CELL_PARAMETERS 539 18.65000000 0.00000000 0.00000000 540 0.00000000 18.65000000 0.00000000 541 0.00000000 0.00000000 18.65000000 542 543 System Density [g/cm^3] : 0.9959 544 545 546 Center of mass square displacement (a.u.): 0.000000 547 548 Total stress (GPa) 549 501.74993337 -0.59898817 -9.87582831 550 -0.59898817 492.05038642 4.68539016 551 -9.87582831 4.68539016 497.41625231 552 ATOMIC_POSITIONS 553 O 0.623283E+01 0.719517E+01 0.317423E+01 554 O 0.124601E+02 0.143978E+01 0.185754E+01 555 O 0.912731E+01 0.513248E+01 0.180234E+02 556 O 0.156175E+02 0.307725E+00 0.165705E+02 557 O 0.776586E+01 0.262219E+01 0.100225E+02 558 O 0.171580E+02 0.512129E+01 0.139483E+02 559 O 0.173408E+02 0.126055E+02 0.101829E+01 560 O 0.969241E+01 0.107666E+02 0.460655E+01 561 O 0.157648E+02 0.430442E+01 0.472031E+01 562 O 0.132042E+02 0.841488E+01 0.205523E+01 563 O 0.117439E+02 0.125682E+02 0.875990E+01 564 O 0.128480E+02 0.825822E+01 0.151065E+02 565 O 0.172941E+02 0.165220E+02 0.512502E+01 566 O 0.135399E+02 0.178518E+02 0.841861E+01 567 O 0.177902E+02 0.117439E+02 0.117570E+02 568 O 0.118241E+01 0.782740E+01 0.497023E+01 569 O 0.164120E+00 0.262778E+01 0.946114E+01 570 O 0.149983E+02 0.815937E+01 0.921683E+01 571 O 0.130196E+02 0.353044E+01 0.108785E+02 572 O 0.542342E+01 0.969427E+01 0.976141E+01 573 O 0.342227E+01 0.740591E+01 0.145619E+02 574 O 0.456925E+01 0.377476E+01 0.647901E+01 575 O 0.571063E+01 0.293551E+01 0.149107E+02 576 O 0.832723E+01 0.156455E+02 0.403026E+01 577 O 0.360131E+01 0.107014E+02 0.913850E-01 578 O 0.350433E+01 0.180252E+02 0.354163E+01 579 O 0.163374E+01 0.124340E+02 0.761852E+01 580 O 0.491800E+01 0.139427E+02 0.146943E+02 581 O 0.970359E+01 0.118036E+02 0.134541E+02 582 O 0.692661E+01 0.163430E+02 0.913664E+01 583 O 0.147615E+02 0.154608E+02 0.131557E+02 584 O 0.267814E+01 0.184616E+02 0.173389E+02 585 H 0.697883E+01 0.626640E+01 0.173258E+01 586 H 0.587475E+01 0.601649E+01 0.461028E+01 587 H 0.175403E+02 0.336446E+01 0.842234E+01 588 H 0.113056E+02 0.160390E+00 0.255878E+01 589 H 0.134858E+02 0.660210E+00 0.492360E+00 590 H 0.101829E+02 0.373373E+01 0.184337E+02 591 H 0.102612E+02 0.609668E+01 0.168391E+02 592 H 0.159215E+02 0.195638E+01 0.158152E+02 593 H 0.792811E+01 0.805680E+00 0.971665E+01 594 H 0.694153E+01 0.287769E+01 0.117029E+02 595 H 0.131315E+02 0.906390E+00 0.915528E+01 596 H 0.174900E+02 0.408621E+01 0.123463E+02 597 H 0.169398E+02 0.136872E+02 0.245061E+01 598 H 0.110781E+02 0.100766E+02 0.357893E+01 599 H 0.823025E+01 0.958610E+01 0.429509E+01 600 H 0.148734E+02 0.302689E+01 0.361623E+01 601 H 0.174396E+02 0.464385E+01 0.404519E+01 602 H 0.139782E+02 0.707581E+01 0.328986E+01 603 H 0.144892E+02 0.981176E+01 0.176988E+01 604 H 0.135063E+02 0.121001E+02 0.841861E+01 605 H 0.108394E+02 0.114809E+02 0.752154E+01 606 H 0.141926E+02 0.744321E+01 0.141479E+02 607 H 0.135268E+02 0.848388E+01 0.168074E+02 608 H 0.182863E+02 0.151401E+02 0.588967E+01 609 H 0.163635E+02 0.172214E+02 0.654242E+01 610 H 0.154161E+02 0.175907E+02 0.152650E+02 611 H 0.120087E+02 0.168857E+02 0.868717E+01 612 H 0.169696E+02 0.132079E+02 0.125682E+02 613 H 0.213729E+01 0.648087E+01 0.583559E+01 614 H 0.219510E+01 0.856408E+01 0.361064E+01 615 H 0.183516E+01 0.347636E+01 0.921496E+01 616 H 0.162852E+02 0.914410E+01 0.101307E+02 617 H 0.157891E+02 0.754765E+01 0.765582E+01 618 H 0.111583E+02 0.344839E+01 0.107387E+02 619 H 0.135306E+02 0.534509E+01 0.104794E+02 620 H 0.460282E+01 0.112086E+02 0.922802E+01 621 H 0.681657E+01 0.102799E+02 0.107536E+02 622 H 0.413657E+01 0.835147E+01 0.130252E+02 623 H 0.423728E+01 0.564536E+01 0.144276E+02 624 H 0.165985E+00 0.591578E+01 0.144519E+02 625 H 0.597919E+01 0.327494E+01 0.769499E+01 626 H 0.430442E+01 0.233125E+01 0.522200E+01 627 H 0.451330E+01 0.191535E+01 0.159457E+02 628 H 0.699748E+01 0.366099E+01 0.162311E+02 629 H 0.648460E+01 0.159625E+02 0.354536E+01 630 H 0.883637E+01 0.138346E+02 0.392209E+01 631 H 0.553905E+00 0.123575E+02 0.112832E+01 632 H 0.497582E+01 0.999640E+01 0.111713E+01 633 H 0.315371E+01 0.184318E+02 0.178667E+01 634 H 0.177548E+01 0.174900E+02 0.417200E+01 635 H 0.300265E+00 0.121001E+02 0.889232E+01 636 H 0.175310E+01 0.107032E+02 0.695458E+01 637 H 0.508772E+01 0.130457E+02 0.163411E+02 638 H 0.662261E+01 0.139483E+02 0.140192E+02 639 H 0.108394E+02 0.103992E+02 0.141348E+02 640 H 0.104533E+02 0.123407E+02 0.118409E+02 641 H 0.324696E+01 0.958423E+01 0.173147E+02 642 H 0.564349E+01 0.150282E+02 0.948166E+01 643 H 0.758495E+01 0.159886E+02 0.734810E+01 644 H 0.131296E+02 0.148547E+02 0.137357E+02 645 H 0.143903E+02 0.160539E+02 0.113709E+02 646 H 0.276020E+00 0.112702E+02 0.131744E+02 647 H 0.342041E+01 0.169939E+02 0.161546E+02 648 H 0.917580E+00 0.184523E+02 0.171711E+02 649 650 ATOMIC_VELOCITIES 651 O 0.000000E+00 0.000000E+00 0.000000E+00 652 O 0.000000E+00 0.000000E+00 0.000000E+00 653 O 0.000000E+00 0.000000E+00 0.000000E+00 654 O 0.000000E+00 0.000000E+00 0.000000E+00 655 O 0.000000E+00 0.000000E+00 0.000000E+00 656 O 0.000000E+00 0.000000E+00 0.000000E+00 657 O 0.000000E+00 0.000000E+00 0.000000E+00 658 O 0.000000E+00 0.000000E+00 0.000000E+00 659 O 0.000000E+00 0.000000E+00 0.000000E+00 660 O 0.000000E+00 0.000000E+00 0.000000E+00 661 O 0.000000E+00 0.000000E+00 0.000000E+00 662 O 0.000000E+00 0.000000E+00 0.000000E+00 663 O 0.000000E+00 0.000000E+00 0.000000E+00 664 O 0.000000E+00 0.000000E+00 0.000000E+00 665 O 0.000000E+00 0.000000E+00 0.000000E+00 666 O 0.000000E+00 0.000000E+00 0.000000E+00 667 O 0.000000E+00 0.000000E+00 0.000000E+00 668 O 0.000000E+00 0.000000E+00 0.000000E+00 669 O 0.000000E+00 0.000000E+00 0.000000E+00 670 O 0.000000E+00 0.000000E+00 0.000000E+00 671 O 0.000000E+00 0.000000E+00 0.000000E+00 672 O 0.000000E+00 0.000000E+00 0.000000E+00 673 O 0.000000E+00 0.000000E+00 0.000000E+00 674 O 0.000000E+00 0.000000E+00 0.000000E+00 675 O 0.000000E+00 0.000000E+00 0.000000E+00 676 O 0.000000E+00 0.000000E+00 0.000000E+00 677 O 0.000000E+00 0.000000E+00 0.000000E+00 678 O 0.000000E+00 0.000000E+00 0.000000E+00 679 O 0.000000E+00 0.000000E+00 0.000000E+00 680 O 0.000000E+00 0.000000E+00 0.000000E+00 681 O 0.000000E+00 0.000000E+00 0.000000E+00 682 O 0.000000E+00 0.000000E+00 0.000000E+00 683 H 0.000000E+00 0.000000E+00 0.000000E+00 684 H 0.000000E+00 0.000000E+00 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0.000000E+00 707 H 0.000000E+00 0.000000E+00 0.000000E+00 708 H 0.000000E+00 0.000000E+00 0.000000E+00 709 H 0.000000E+00 0.000000E+00 0.000000E+00 710 H 0.000000E+00 0.000000E+00 0.000000E+00 711 H 0.000000E+00 0.000000E+00 0.000000E+00 712 H 0.000000E+00 0.000000E+00 0.000000E+00 713 H 0.000000E+00 0.000000E+00 0.000000E+00 714 H 0.000000E+00 0.000000E+00 0.000000E+00 715 H 0.000000E+00 0.000000E+00 0.000000E+00 716 H 0.000000E+00 0.000000E+00 0.000000E+00 717 H 0.000000E+00 0.000000E+00 0.000000E+00 718 H 0.000000E+00 0.000000E+00 0.000000E+00 719 H 0.000000E+00 0.000000E+00 0.000000E+00 720 H 0.000000E+00 0.000000E+00 0.000000E+00 721 H 0.000000E+00 0.000000E+00 0.000000E+00 722 H 0.000000E+00 0.000000E+00 0.000000E+00 723 H 0.000000E+00 0.000000E+00 0.000000E+00 724 H 0.000000E+00 0.000000E+00 0.000000E+00 725 H 0.000000E+00 0.000000E+00 0.000000E+00 726 H 0.000000E+00 0.000000E+00 0.000000E+00 727 H 0.000000E+00 0.000000E+00 0.000000E+00 728 H 0.000000E+00 0.000000E+00 0.000000E+00 729 H 0.000000E+00 0.000000E+00 0.000000E+00 730 H 0.000000E+00 0.000000E+00 0.000000E+00 731 H 0.000000E+00 0.000000E+00 0.000000E+00 732 H 0.000000E+00 0.000000E+00 0.000000E+00 733 H 0.000000E+00 0.000000E+00 0.000000E+00 734 H 0.000000E+00 0.000000E+00 0.000000E+00 735 H 0.000000E+00 0.000000E+00 0.000000E+00 736 H 0.000000E+00 0.000000E+00 0.000000E+00 737 H 0.000000E+00 0.000000E+00 0.000000E+00 738 H 0.000000E+00 0.000000E+00 0.000000E+00 739 H 0.000000E+00 0.000000E+00 0.000000E+00 740 H 0.000000E+00 0.000000E+00 0.000000E+00 741 H 0.000000E+00 0.000000E+00 0.000000E+00 742 H 0.000000E+00 0.000000E+00 0.000000E+00 743 H 0.000000E+00 0.000000E+00 0.000000E+00 744 H 0.000000E+00 0.000000E+00 0.000000E+00 745 H 0.000000E+00 0.000000E+00 0.000000E+00 746 H 0.000000E+00 0.000000E+00 0.000000E+00 747 748 Forces acting on atoms (au): 749 O -0.545784E-01 0.402626E+00 -0.254578E+00 750 O 0.210464E+00 0.878755E+00 0.199173E+00 751 O -0.517409E+00 0.243407E+00 0.148430E+00 752 O -0.213604E+00 -0.231589E+00 0.625209E+00 753 O -0.504092E-01 0.318003E+00 -0.299497E+00 754 O -0.787558E+00 -0.665180E-01 -0.493543E-01 755 O -0.279483E+00 -0.515391E+00 -0.133809E+00 756 O -0.160301E+00 0.535969E+00 0.480331E+00 757 O -0.465971E+00 0.141715E+00 0.502408E+00 758 O -0.208197E+00 0.665337E-01 -0.284190E+00 759 O -0.258199E+00 0.523569E+00 0.284212E+00 760 O -0.530875E+00 0.297847E-01 -0.452521E+00 761 O 0.705037E-01 0.340085E+00 -0.447636E+00 762 O 0.466491E+00 -0.531475E-01 -0.471193E+00 763 O -0.194745E+00 -0.109294E+00 -0.891309E+00 764 O -0.307372E+00 0.243443E+00 0.436477E+00 765 O -0.214321E+00 -0.291843E+00 0.802208E-01 766 O -0.769256E+00 -0.317889E+00 0.275064E+00 767 O 0.468814E+00 -0.138192E+00 0.165317E+00 768 O -0.129325E+00 -0.684093E+00 -0.390327E+00 769 O -0.243290E+00 0.214996E+00 0.382854E+00 770 O -0.503641E+00 0.633839E+00 0.238932E+00 771 O -0.561612E-01 0.991597E-01 -0.709205E+00 772 O 0.406205E+00 0.539954E+00 0.528505E+00 773 O -0.274155E+00 0.729281E+00 0.167360E+00 774 O 0.336973E+00 -0.125527E+00 0.387691E+00 775 O 0.332317E+00 0.927695E-01 -0.631225E-01 776 O -0.579713E+00 0.301936E+00 -0.378369E+00 777 O -0.657293E+00 -0.190896E+00 -0.419939E-01 778 O 0.370760E+00 0.319748E+00 0.931609E-02 779 O 0.625971E+00 0.224744E+00 0.435920E+00 780 O 0.507235E+00 0.532204E+00 0.720660E+00 781 H 0.229947E+00 -0.277774E+00 -0.410007E+00 782 H -0.833089E-01 -0.298425E+00 0.300739E+00 783 H -0.414633E+00 0.308491E+00 -0.361919E+00 784 H -0.369595E+00 -0.360329E+00 0.248991E+00 785 H 0.280458E+00 -0.175187E+00 -0.355852E+00 786 H 0.336217E+00 -0.461831E+00 0.142277E+00 787 H 0.273268E+00 0.268210E+00 -0.271335E+00 788 H 0.828704E-01 0.582235E+00 -0.263432E+00 789 H 0.558187E-01 -0.534973E+00 -0.960732E-01 790 H -0.233878E+00 0.905873E-01 0.428537E+00 791 H -0.718112E-01 0.424683E+00 0.184887E+00 792 H 0.375260E-01 -0.244404E+00 -0.418701E+00 793 H -0.992678E-01 0.316777E+00 0.478537E+00 794 H 0.365055E+00 -0.208433E+00 -0.316080E+00 795 H -0.402718E+00 -0.279570E+00 -0.673904E-01 796 H -0.228231E+00 -0.279441E+00 -0.260743E+00 797 H 0.493293E+00 0.148406E+00 -0.165699E+00 798 H 0.179382E+00 -0.293015E+00 0.319626E+00 799 H 0.285899E+00 0.295650E+00 -0.828143E-01 800 H 0.525618E+00 -0.129006E+00 -0.283431E-01 801 H -0.264229E+00 -0.226805E+00 -0.353811E+00 802 H 0.413127E+00 -0.283895E+00 -0.344318E+00 803 H 0.214293E+00 0.195618E-01 0.494417E+00 804 H 0.313325E+00 -0.432852E+00 0.213629E+00 805 H -0.314050E+00 0.284718E+00 0.476527E+00 806 H -0.645394E-01 -0.338215E+00 -0.318920E+00 807 H -0.467702E+00 -0.301231E+00 0.945194E-01 808 H -0.205806E+00 0.414471E+00 0.196596E+00 809 H 0.240145E+00 -0.364171E+00 0.309732E+00 810 H 0.281168E+00 0.193072E+00 -0.390228E+00 811 H 0.457541E+00 0.246293E+00 -0.101396E+00 812 H 0.398525E+00 0.295656E+00 0.372385E+00 813 H 0.256449E+00 -0.263401E+00 -0.473781E+00 814 H -0.495441E+00 -0.350690E-01 -0.702472E-01 815 H 0.111174E+00 0.441047E+00 -0.841735E-01 816 H -0.279253E+00 0.538003E+00 -0.212560E+00 817 H 0.466495E+00 0.224219E+00 0.385415E+00 818 H 0.180648E+00 0.349518E+00 -0.333242E+00 819 H 0.194287E+00 -0.421079E+00 -0.135762E-01 820 H 0.473909E+00 0.198074E+00 0.161499E+00 821 H 0.343926E+00 -0.111198E+00 0.276995E+00 822 H -0.869415E-01 -0.388331E+00 -0.345578E+00 823 H -0.316858E+00 -0.217389E+00 0.261509E+00 824 H 0.243054E+00 0.210495E+00 0.298067E+00 825 H -0.440382E+00 0.558790E-01 -0.991789E-01 826 H 0.163878E+00 -0.434177E+00 -0.355296E-01 827 H 0.535400E+00 -0.685857E-01 0.774470E-01 828 H 0.437506E+00 -0.230333E+00 0.332058E+00 829 H -0.114172E+00 0.148870E+00 -0.547560E+00 830 H -0.404548E+00 -0.162825E+00 0.118746E+00 831 H -0.367800E+00 -0.118954E+00 0.276732E+00 832 H -0.127566E-01 -0.500561E+00 -0.167739E+00 833 H 0.696458E-02 -0.332766E+00 0.526666E+00 834 H 0.567853E+00 0.957729E-02 -0.297765E+00 835 H 0.188621E+00 -0.331095E+00 0.897058E-01 836 H 0.228966E+00 0.165108E+00 -0.467712E+00 837 H -0.864441E-01 -0.349398E+00 -0.473320E+00 838 H -0.375979E+00 -0.399832E+00 0.884304E-01 839 H 0.163841E+00 -0.102535E+00 -0.413898E+00 840 H -0.507288E+00 -0.198079E+00 0.176753E+00 841 H -0.126945E+00 0.166591E+00 -0.508195E+00 842 H 0.307768E+00 -0.132006E+00 0.389490E+00 843 H 0.134543E+00 -0.241862E+00 -0.213272E+00 844 H -0.632626E+00 -0.102260E-01 0.394217E-01 845 846 847 848 Partial temperatures (for each ionic specie) 849 Species Temp (K) Mean Square Displacement (a.u.) 850 1 0.00 0.0000 851 2 0.00 0.0000 852 853 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 854 10 34.79155 0.0 0.0 -260.87193 -260.87193 -260.87193 -226.08038 0.0000 0.0000 0.0000 0.0000 855 856 857 Averaged Physical Quantities 858 accomulated this run 859 ekinc : 101.89610 101.89610 (AU) 860 ekin : 995.48060 995.48060 (AU) 861 epot : -569.82242 -569.82242 (AU) 862 total energy : 468.21405 468.21405 (AU) 863 temperature : 0.00000 0.00000 (K ) 864 enthalpy : 468.21405 468.21405 (AU) 865 econs : 468.21405 468.21405 (AU) 866 pressure : 5457.46969 5457.46969 (Gpa) 867 volume : 6486.88962 6486.88962 (AU) 868 869 870 initialize : 66.61s CPU 871 main_loop : 463.49s CPU ( 10 calls, 46.349 s avg) 872 formf : 1.31s CPU 873 rhoofr : 146.29s CPU ( 11 calls, 13.299 s avg) 874 vofrho : 44.16s CPU ( 11 calls, 4.015 s avg) 875 dforce : 278.94s CPU ( 704 calls, 0.396 s avg) 876 calphi : 1.57s CPU ( 11 calls, 0.143 s avg) 877 ortho : 30.92s CPU ( 11 calls, 2.811 s avg) 878 ortho_iter : 0.45s CPU ( 11 calls, 0.041 s avg) 879 rhoset : 7.91s CPU ( 11 calls, 0.719 s avg) 880 updatc : 6.67s CPU ( 11 calls, 0.606 s avg) 881 gram : 13.15s CPU 882 prefor : 0.02s CPU 883 strucf : 1.16s CPU 884 nlsm1 : 2.69s CPU ( 11 calls, 0.245 s avg) 885 nlsm2 : 1.55s CPU ( 2 calls, 0.775 s avg) 886 fft : 24.47s CPU ( 88 calls, 0.278 s avg) 887 fftw : 354.15s CPU ( 2112 calls, 0.168 s avg) 888 rsg : 0.17s CPU ( 11 calls, 0.015 s avg) 889 890 891 892 CP : 8m52.13s CPU time, 9m23.71s wall time 893 894 895 This run was terminated on: 4:27:14 21Dec2007 896 897=------------------------------------------------------------------------------= 898 JOB DONE. 899=------------------------------------------------------------------------------= 900