=------------------------------------------------------------------------------= CP: variable-cell Car-Parrinello molecular dynamics using norm-conserving and ultrasoft Vanderbilt pseudopotentials Version: 4.0 - Mon Oct 8 02:36:14 CEST 2007 Authors: Alfredo Pasquarello, Kari Laasonen, Andrea Trave, Roberto Car, Paolo Giannozzi, Nicola Marzari, Carlo Cavazzoni, Guido Chiarotti, Sandro Scandolo, Paolo Focher, Gerardo Ballabio, and others =------------------------------------------------------------------------------= This run was started on: 4:17:51 21Dec2007 Serial Build Job Title: Water 32 molecules Atomic Pseudopotentials Parameters ---------------------------------- Reading pseudopotential for specie # 1 from file : /home/giannozz/espresso/pseudo/O.BLYP.UPF file type is 20: UPF Type is NC and NONLOCAL. Local component is ..... : 1 Non local components are : 0 Pseudo charge : 6.000 Pseudopotentials Grid : Channels = 2, Mesh = 631 point radius vloc ( vnl - vloc ) 1 0.781250E-03 -0.253772E+02 0.392686E-02 157 0.116993E-01 -0.239772E+02 0.588100E-01 315 0.181383E+00 -0.201489E+02 0.915268E+00 631 0.435987E+02 -0.137619E+00 0.000000E+00 Atomic wavefunction Grid : Channels = 2, Mesh = 631 Channels occupation number : 2.0000 4.0000 point radius wavefunction 1 0.781250E-03 0.255544E-03 0.103901E-05 157 0.116993E-01 0.382712E-02 0.232913E-03 315 0.181383E+00 0.605741E-01 0.510268E-01 631 0.435987E+02 0.000000E+00 0.000000E+00 Warning XC functionals forced to be: BLYP Reading pseudopotential for specie # 2 from file : /home/giannozz/espresso/pseudo/H.fpmd.UPF file type is 20: UPF Type is NC and LOCAL. Local component is ..... : 0 Pseudo charge : 1.000 Pseudopotentials Grid : Channels = 1, Mesh = 809 point radius vloc ( vnl - vloc ) 1 0.112299E-02 -0.647505E+01 202 0.170886E+00 -0.525294E+01 404 0.266620E+02 -0.375065E-01 809 0.665464E+06 -0.150271E-05 Atomic wavefunction Grid : Channels = 1, Mesh = 809 Channels occupation number : 1.0000 point radius wavefunction 1 0.112299E-02 0.000000E+00 202 0.170886E+00 0.000000E+00 404 0.266620E+02 0.000000E+00 809 0.665464E+06 0.000000E+00 Warning XC functionals forced to be: BLYP Main Simulation Parameters (from input) --------------------------------------- Restart Mode = -1 from_scratch Number of MD Steps = 10 Print out every 10 MD Steps Reads from unit = 50 Writes to unit = -1 MD Simulation time step = 5.00 Electronic fictitious mass (emass) = 400.00 emass cut-off = 2.50 Simulation Cell Parameters (from input) external pressure = 0.00 [GPa] wmass (read from input) = 70000.00 [AU] ibrav = 14 alat = 18.65000000 a1 = 18.65000000 0.00000000 0.00000000 a2 = 0.00000000 18.65000000 0.00000000 a3 = 0.00000000 0.00000000 18.65000000 b1 = 0.05361930 0.00000000 0.00000000 b2 = 0.00000000 0.05361930 0.00000000 b3 = 0.00000000 0.00000000 0.05361930 omega = 6486.88962500 Energy Cut-offs --------------- Ecutwfc = 70.0 Ry, Ecutrho = 280.0 Ry, Ecuts = 280.0 Ry Gcutwfc = 24.8 , Gcutrho = 49.7 Gcuts = 49.7 modified kinetic energy functional, with parameters: ecutz = 68.0000 ecsig = 8.0000 ecfix = 68.00 NOTA BENE: refg, mmx = 0.050000 6720 Eigenvalues calculated without the kinetic term contribution Orthog. with lagrange multipliers : eps = 0.50E-07, max = 15 Electron dynamics with steepest descent Electron dynamics : the temperature is not controlled initial random displacement of el. coordinates with amplitude= 0.020000 Electronic states ----------------- Number of Electron = 256, of States = 128 Occupation numbers : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 Exchange and correlations functionals ------------------------------------- Using Local Density Approximation with Exchange functional: SLATER Correlation functional: LEE, YANG, AND PARR Using Generalized Gradient Corrections with Exchange functional: BECKE Correlation functional: PERDEW AND WANG Exchange-correlation = BLYP (1313) Wavefunctions will be written to file as Kohn-Sham states Ions Simulation Parameters -------------------------- Ions are not allowed to move Ionic position (from input) sorted by specie, and converted to real a.u. coordinates Species 1 atoms = 32 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 0.80 (a.u.) 6.232830 7.195170 3.174230 12.460065 1.439780 1.857540 9.127310 5.132480 18.023360 15.617510 0.307725 16.570525 7.765860 2.622190 10.022510 17.158000 5.121290 13.948335 17.340770 12.605535 1.018290 9.692405 10.766645 4.606550 15.764845 4.304420 4.720315 13.204200 8.414880 2.055230 11.743905 12.568235 8.759905 12.847985 8.258220 15.106500 17.294145 16.522035 5.125020 13.539900 17.851780 8.418610 17.790235 11.743905 11.756960 1.182410 7.827405 4.970225 0.164120 2.627785 9.461145 14.998330 8.159375 9.216830 13.019565 3.530445 10.878545 5.423420 9.694270 9.761410 3.422275 7.405915 14.561920 4.569250 3.774760 6.479010 5.710630 2.935510 14.910675 8.327225 15.645485 4.030265 3.601315 10.701370 0.091385 3.504335 18.025225 3.541635 1.633740 12.433955 7.618525 4.918005 13.942740 14.694335 9.703595 11.803585 13.454110 6.926610 16.342995 9.136635 14.761475 15.460850 13.155710 2.678140 18.461635 17.338905 Species 2 atoms = 64 mass = 1837.29 (a.u.), 1.01 (amu) rcmax = 0.50 (a.u.) 6.978830 6.266400 1.732585 5.874750 6.016490 4.610280 17.540325 3.364460 8.422340 11.305630 0.160390 2.558780 13.485815 0.660210 0.492360 10.182900 3.733730 18.433660 10.261230 6.096685 16.839085 15.921505 1.956385 15.815200 7.928115 0.805680 9.716650 6.941530 2.877695 11.702875 13.131465 0.906390 9.155285 17.489970 4.086215 12.346300 16.939795 13.687235 2.450610 11.078100 10.076595 3.578935 8.230245 9.586100 4.295095 14.873375 3.026895 3.616235 17.439615 4.643850 4.045185 13.978175 7.075810 3.289860 14.489185 9.811765 1.769885 13.506330 12.100120 8.418610 10.839380 11.480940 7.521545 14.192650 7.443215 14.147890 13.526845 8.483885 16.807380 18.286325 15.140070 5.889670 16.363510 17.221410 6.542420 15.416090 17.590680 15.265025 12.008735 16.885710 8.687170 16.969635 13.207930 12.568235 2.137290 6.480875 5.835585 2.195105 8.564080 3.610640 1.835160 3.476360 9.214965 16.285180 9.144095 10.130680 15.789090 7.547655 7.655825 11.158295 3.448385 10.738670 13.530575 5.345090 10.479435 4.602820 11.208650 9.228020 6.816575 10.279880 10.753590 4.136570 8.351470 13.025160 4.237280 5.645355 14.427640 0.165985 5.915780 14.451885 5.979190 3.274940 7.694990 4.304420 2.331250 5.222000 4.513300 1.915355 15.945750 6.997480 3.660995 16.231095 6.484605 15.962535 3.545365 8.836370 13.834570 3.922095 0.553905 12.357490 1.128325 4.975820 9.996400 1.117135 3.153715 18.431795 1.786670 1.775480 17.489970 4.172005 0.300265 12.100120 8.892320 1.753100 10.703235 6.954585 5.087720 13.045675 16.341130 6.622615 13.948335 14.019205 10.839380 10.399240 14.134835 10.453325 12.340705 11.840885 3.246965 9.584235 17.314660 5.643490 15.028170 9.481660 7.584955 15.988645 7.348100 13.129600 14.854725 13.735725 14.390340 16.053920 11.370905 0.276020 11.270195 13.174360 3.420410 16.993880 16.154630 0.917580 18.452310 17.171055 Ionic position read from input file Cell Dynamics Parameters (from STDIN) ------------------------------------- internal stress tensor calculated Starting cell generated from CELLDM Constant VOLUME Molecular dynamics cell parameters are not allowed to move Potentials Parameters --------------------- Ewald sum over 3*3*3 cells Verbosity: iprsta = 1 Simulation dimensions initialization ------------------------------------ unit vectors of full simulation cell in real space: in reciprocal space (units 2pi/alat): 1 18.6500 0.0000 0.0000 1.0000 0.0000 0.0000 2 0.0000 18.6500 0.0000 0.0000 1.0000 0.0000 3 0.0000 0.0000 18.6500 0.0000 0.0000 1.0000 Stick Mesh ---------- nst = 3881, nstw = 967, nsts = 3881 PEs n.st n.stw n.sts n.g n.gw n.gs 1 7761 1933 7761 513171 64085 513171 0 7761 1933 7761 513171 64085 513171 Real Mesh --------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 100 100 100 100 100 100 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 100 100 100 Local number of cell to store the grid ( nnrx ) = 1000000 Number of x-y planes for each processors: nr3l = 100 Smooth Real Mesh ---------------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 100 100 100 100 100 100 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 100 100 100 Local number of cell to store the grid ( nnrx ) = 1000000 Number of x-y planes for each processors: nr3sl = 100 Reciprocal Space Mesh --------------------- Large Mesh PE Global(ngmt) Local(ngm) MaxLocal(ngmx) 1 256586 256586 256586 Smooth Mesh PE Global(ngst) Local(ngs) MaxLocal(ngsx) 1 256586 256586 256586 Wave function Mesh PE Global(ngwt) Local(ngw) MaxLocal(ngwx) 1 32043 32043 32043 Estimated Sizes of the problem ------------------------------ dimension of the problem (byte/pe) : 432551232 System geometry initialization ------------------------------ Scaled positions from standard input O 0.334200E+00 0.385800E+00 0.170200E+00 O 0.668100E+00 0.772000E-01 0.996000E-01 O 0.489400E+00 0.275200E+00 0.966400E+00 O 0.837400E+00 0.165000E-01 0.888500E+00 O 0.416400E+00 0.140600E+00 0.537400E+00 O 0.920000E+00 0.274600E+00 0.747900E+00 O 0.929800E+00 0.675900E+00 0.546000E-01 O 0.519700E+00 0.577300E+00 0.247000E+00 O 0.845300E+00 0.230800E+00 0.253100E+00 O 0.708000E+00 0.451200E+00 0.110200E+00 O 0.629700E+00 0.673900E+00 0.469700E+00 O 0.688900E+00 0.442800E+00 0.810000E+00 O 0.927300E+00 0.885900E+00 0.274800E+00 O 0.726000E+00 0.957200E+00 0.451400E+00 O 0.953900E+00 0.629700E+00 0.630400E+00 O 0.634000E-01 0.419700E+00 0.266500E+00 O 0.880000E-02 0.140900E+00 0.507300E+00 O 0.804200E+00 0.437500E+00 0.494200E+00 O 0.698100E+00 0.189300E+00 0.583300E+00 O 0.290800E+00 0.519800E+00 0.523400E+00 O 0.183500E+00 0.397100E+00 0.780800E+00 O 0.245000E+00 0.202400E+00 0.347400E+00 O 0.306200E+00 0.157400E+00 0.799500E+00 O 0.446500E+00 0.838900E+00 0.216100E+00 O 0.193100E+00 0.573800E+00 0.490000E-02 O 0.187900E+00 0.966500E+00 0.189900E+00 O 0.876000E-01 0.666700E+00 0.408500E+00 O 0.263700E+00 0.747600E+00 0.787900E+00 O 0.520300E+00 0.632900E+00 0.721400E+00 O 0.371400E+00 0.876300E+00 0.489900E+00 O 0.791500E+00 0.829000E+00 0.705400E+00 O 0.143600E+00 0.989900E+00 0.929700E+00 H 0.374200E+00 0.336000E+00 0.929000E-01 H 0.315000E+00 0.322600E+00 0.247200E+00 H 0.940500E+00 0.180400E+00 0.451600E+00 H 0.606200E+00 0.860000E-02 0.137200E+00 H 0.723100E+00 0.354000E-01 0.264000E-01 H 0.546000E+00 0.200200E+00 0.988400E+00 H 0.550200E+00 0.326900E+00 0.902900E+00 H 0.853700E+00 0.104900E+00 0.848000E+00 H 0.425100E+00 0.432000E-01 0.521000E+00 H 0.372200E+00 0.154300E+00 0.627500E+00 H 0.704100E+00 0.486000E-01 0.490900E+00 H 0.937800E+00 0.219100E+00 0.662000E+00 H 0.908300E+00 0.733900E+00 0.131400E+00 H 0.594000E+00 0.540300E+00 0.191900E+00 H 0.441300E+00 0.514000E+00 0.230300E+00 H 0.797500E+00 0.162300E+00 0.193900E+00 H 0.935100E+00 0.249000E+00 0.216900E+00 H 0.749500E+00 0.379400E+00 0.176400E+00 H 0.776900E+00 0.526100E+00 0.949000E-01 H 0.724200E+00 0.648800E+00 0.451400E+00 H 0.581200E+00 0.615600E+00 0.403300E+00 H 0.761000E+00 0.399100E+00 0.758600E+00 H 0.725300E+00 0.454900E+00 0.901200E+00 H 0.980500E+00 0.811800E+00 0.315800E+00 H 0.877400E+00 0.923400E+00 0.350800E+00 H 0.826600E+00 0.943200E+00 0.818500E+00 H 0.643900E+00 0.905400E+00 0.465800E+00 H 0.909900E+00 0.708200E+00 0.673900E+00 H 0.114600E+00 0.347500E+00 0.312900E+00 H 0.117700E+00 0.459200E+00 0.193600E+00 H 0.984000E-01 0.186400E+00 0.494100E+00 H 0.873200E+00 0.490300E+00 0.543200E+00 H 0.846600E+00 0.404700E+00 0.410500E+00 H 0.598300E+00 0.184900E+00 0.575800E+00 H 0.725500E+00 0.286600E+00 0.561900E+00 H 0.246800E+00 0.601000E+00 0.494800E+00 H 0.365500E+00 0.551200E+00 0.576600E+00 H 0.221800E+00 0.447800E+00 0.698400E+00 H 0.227200E+00 0.302700E+00 0.773600E+00 H 0.890000E-02 0.317200E+00 0.774900E+00 H 0.320600E+00 0.175600E+00 0.412600E+00 H 0.230800E+00 0.125000E+00 0.280000E+00 H 0.242000E+00 0.102700E+00 0.855000E+00 H 0.375200E+00 0.196300E+00 0.870300E+00 H 0.347700E+00 0.855900E+00 0.190100E+00 H 0.473800E+00 0.741800E+00 0.210300E+00 H 0.297000E-01 0.662600E+00 0.605000E-01 H 0.266800E+00 0.536000E+00 0.599000E-01 H 0.169100E+00 0.988300E+00 0.958000E-01 H 0.952000E-01 0.937800E+00 0.223700E+00 H 0.161000E-01 0.648800E+00 0.476800E+00 H 0.940000E-01 0.573900E+00 0.372900E+00 H 0.272800E+00 0.699500E+00 0.876200E+00 H 0.355100E+00 0.747900E+00 0.751700E+00 H 0.581200E+00 0.557600E+00 0.757900E+00 H 0.560500E+00 0.661700E+00 0.634900E+00 H 0.174100E+00 0.513900E+00 0.928400E+00 H 0.302600E+00 0.805800E+00 0.508400E+00 H 0.406700E+00 0.857300E+00 0.394000E+00 H 0.704000E+00 0.796500E+00 0.736500E+00 H 0.771600E+00 0.860800E+00 0.609700E+00 H 0.148000E-01 0.604300E+00 0.706400E+00 H 0.183400E+00 0.911200E+00 0.866200E+00 H 0.492000E-01 0.989400E+00 0.920700E+00 Pseudopotentials initialization ------------------------------- Common initialization Specie: 1 1 indv= 1 ang. mom= 0 dion 3.2390 Specie: 2 dion Short Legend and Physical Units in the Output --------------------------------------------- NFI [int] - step index EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics TEMPH [K] - Temperature of the fictitious cell dynamics TEMP [K] - Ionic temperature ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian) ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V ) ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian Wave Initialization: random initial wave-functions Occupation number from init nbnd = 128 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 formf: eself= 625.54150 formf: vps(g=0)= -0.0017634 rhops(g=0)= -0.0009249 formf: sum_g vps(g)= -6.3380944 sum_g rhops(g)= -1.0527308 formf: vps(g=0)= -0.0001280 rhops(g=0)= -0.0001542 formf: sum_g vps(g)= -2.0909089 sum_g rhops(g)= -0.7184255 from rhoofr: total integrated electronic density in g-space = 256.000000 in r-space = 256.000000 ESR (real part of Ewald sum) = 0.10196278D+01 1 ******** 0.0 0.0 1588.55259 1588.55259 1588.55259 1717.42413 0.0000 0.0000 0.0000 0.0000 2 ******** 0.0 0.0 1293.03183 1293.03183 1293.03183 1441.98354 0.0000 0.0000 0.0000 0.0000 3 ******** 0.0 0.0 980.36223 980.36223 980.36223 1134.03683 0.0000 0.0000 0.0000 0.0000 4 ******** 0.0 0.0 682.95085 682.95085 682.95085 826.36496 0.0000 0.0000 0.0000 0.0000 5 ******** 0.0 0.0 422.76813 422.76813 422.76813 546.45738 0.0000 0.0000 0.0000 0.0000 6 ******** 0.0 0.0 209.08364 209.08364 209.08364 309.69326 0.0000 0.0000 0.0000 0.0000 7 78.74755 0.0 0.0 40.93125 40.93125 40.93125 119.67879 0.0000 0.0000 0.0000 0.0000 8 60.35550 0.0 0.0 -88.24272 -88.24272 -88.24272 -27.88722 0.0000 0.0000 0.0000 0.0000 9 45.85555 0.0 0.0 -186.42539 -186.42539 -186.42539 -140.56984 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 10 Simulated time t = 0.12094422D-02 ps from rhoofr: total integrated electronic density in g-space = 256.000000 in r-space = 256.000000 MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr) MAIN: 0.347915D+02 0.1D-05 0.744465D+02 0.1D-07 0.891309D+00 0.1D+11 MAIN: convergence NOT achieved for system relaxation total energy = -260.87193 Hartree a.u. kinetic energy = 438.25896 Hartree a.u. electrostatic energy = -516.70240 Hartree a.u. esr = 1.01963 Hartree a.u. eself = 625.54150 Hartree a.u. pseudopotential energy = -157.80523 Hartree a.u. n-l pseudopotential energy = 76.29453 Hartree a.u. exchange-correlation energy = -100.91779 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -43.23 -42.62 -41.82 -41.62 -40.99 -40.84 -40.53 -40.38 -40.32 -40.11 -40.03 -39.80 -39.75 -39.66 -39.26 -39.23 -39.12 -39.01 -38.86 -38.69 -38.41 -37.57 -37.48 -37.14 -36.82 -36.60 -36.33 -36.15 -35.86 -35.11 -34.27 -32.48 -13.76 -13.49 -13.14 -12.79 -12.48 -12.01 -11.63 -11.13 -11.06 -10.73 -10.29 -9.87 -9.64 -9.53 -9.29 -8.91 -8.48 -8.29 -8.26 -8.06 -7.54 -6.97 -6.71 -6.57 -6.10 -5.82 -5.56 -5.30 -4.81 -4.76 -4.35 -3.96 -3.85 -3.45 -3.04 -2.67 -2.40 -2.17 -2.07 -1.85 -1.25 -1.06 -0.68 -0.05 0.09 0.59 1.06 1.21 1.35 2.34 2.47 2.89 3.08 3.36 3.91 4.33 4.80 5.17 5.52 5.88 6.16 6.62 6.70 7.75 8.02 8.27 8.81 9.28 9.68 10.66 10.77 11.27 11.48 11.55 12.20 12.42 13.40 13.68 13.83 14.25 14.86 15.26 15.90 16.04 16.49 16.74 17.43 17.47 17.80 18.17 18.57 19.28 19.57 20.03 20.66 21.16 Allocated memory (kb) = 483396 CELL_PARAMETERS 18.65000000 0.00000000 0.00000000 0.00000000 18.65000000 0.00000000 0.00000000 0.00000000 18.65000000 System Density [g/cm^3] : 0.9959 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 501.74993337 -0.59898817 -9.87582831 -0.59898817 492.05038642 4.68539016 -9.87582831 4.68539016 497.41625231 ATOMIC_POSITIONS O 0.623283E+01 0.719517E+01 0.317423E+01 O 0.124601E+02 0.143978E+01 0.185754E+01 O 0.912731E+01 0.513248E+01 0.180234E+02 O 0.156175E+02 0.307725E+00 0.165705E+02 O 0.776586E+01 0.262219E+01 0.100225E+02 O 0.171580E+02 0.512129E+01 0.139483E+02 O 0.173408E+02 0.126055E+02 0.101829E+01 O 0.969241E+01 0.107666E+02 0.460655E+01 O 0.157648E+02 0.430442E+01 0.472031E+01 O 0.132042E+02 0.841488E+01 0.205523E+01 O 0.117439E+02 0.125682E+02 0.875990E+01 O 0.128480E+02 0.825822E+01 0.151065E+02 O 0.172941E+02 0.165220E+02 0.512502E+01 O 0.135399E+02 0.178518E+02 0.841861E+01 O 0.177902E+02 0.117439E+02 0.117570E+02 O 0.118241E+01 0.782740E+01 0.497023E+01 O 0.164120E+00 0.262778E+01 0.946114E+01 O 0.149983E+02 0.815937E+01 0.921683E+01 O 0.130196E+02 0.353044E+01 0.108785E+02 O 0.542342E+01 0.969427E+01 0.976141E+01 O 0.342227E+01 0.740591E+01 0.145619E+02 O 0.456925E+01 0.377476E+01 0.647901E+01 O 0.571063E+01 0.293551E+01 0.149107E+02 O 0.832723E+01 0.156455E+02 0.403026E+01 O 0.360131E+01 0.107014E+02 0.913850E-01 O 0.350433E+01 0.180252E+02 0.354163E+01 O 0.163374E+01 0.124340E+02 0.761852E+01 O 0.491800E+01 0.139427E+02 0.146943E+02 O 0.970359E+01 0.118036E+02 0.134541E+02 O 0.692661E+01 0.163430E+02 0.913664E+01 O 0.147615E+02 0.154608E+02 0.131557E+02 O 0.267814E+01 0.184616E+02 0.173389E+02 H 0.697883E+01 0.626640E+01 0.173258E+01 H 0.587475E+01 0.601649E+01 0.461028E+01 H 0.175403E+02 0.336446E+01 0.842234E+01 H 0.113056E+02 0.160390E+00 0.255878E+01 H 0.134858E+02 0.660210E+00 0.492360E+00 H 0.101829E+02 0.373373E+01 0.184337E+02 H 0.102612E+02 0.609668E+01 0.168391E+02 H 0.159215E+02 0.195638E+01 0.158152E+02 H 0.792811E+01 0.805680E+00 0.971665E+01 H 0.694153E+01 0.287769E+01 0.117029E+02 H 0.131315E+02 0.906390E+00 0.915528E+01 H 0.174900E+02 0.408621E+01 0.123463E+02 H 0.169398E+02 0.136872E+02 0.245061E+01 H 0.110781E+02 0.100766E+02 0.357893E+01 H 0.823025E+01 0.958610E+01 0.429509E+01 H 0.148734E+02 0.302689E+01 0.361623E+01 H 0.174396E+02 0.464385E+01 0.404519E+01 H 0.139782E+02 0.707581E+01 0.328986E+01 H 0.144892E+02 0.981176E+01 0.176988E+01 H 0.135063E+02 0.121001E+02 0.841861E+01 H 0.108394E+02 0.114809E+02 0.752154E+01 H 0.141926E+02 0.744321E+01 0.141479E+02 H 0.135268E+02 0.848388E+01 0.168074E+02 H 0.182863E+02 0.151401E+02 0.588967E+01 H 0.163635E+02 0.172214E+02 0.654242E+01 H 0.154161E+02 0.175907E+02 0.152650E+02 H 0.120087E+02 0.168857E+02 0.868717E+01 H 0.169696E+02 0.132079E+02 0.125682E+02 H 0.213729E+01 0.648087E+01 0.583559E+01 H 0.219510E+01 0.856408E+01 0.361064E+01 H 0.183516E+01 0.347636E+01 0.921496E+01 H 0.162852E+02 0.914410E+01 0.101307E+02 H 0.157891E+02 0.754765E+01 0.765582E+01 H 0.111583E+02 0.344839E+01 0.107387E+02 H 0.135306E+02 0.534509E+01 0.104794E+02 H 0.460282E+01 0.112086E+02 0.922802E+01 H 0.681657E+01 0.102799E+02 0.107536E+02 H 0.413657E+01 0.835147E+01 0.130252E+02 H 0.423728E+01 0.564536E+01 0.144276E+02 H 0.165985E+00 0.591578E+01 0.144519E+02 H 0.597919E+01 0.327494E+01 0.769499E+01 H 0.430442E+01 0.233125E+01 0.522200E+01 H 0.451330E+01 0.191535E+01 0.159457E+02 H 0.699748E+01 0.366099E+01 0.162311E+02 H 0.648460E+01 0.159625E+02 0.354536E+01 H 0.883637E+01 0.138346E+02 0.392209E+01 H 0.553905E+00 0.123575E+02 0.112832E+01 H 0.497582E+01 0.999640E+01 0.111713E+01 H 0.315371E+01 0.184318E+02 0.178667E+01 H 0.177548E+01 0.174900E+02 0.417200E+01 H 0.300265E+00 0.121001E+02 0.889232E+01 H 0.175310E+01 0.107032E+02 0.695458E+01 H 0.508772E+01 0.130457E+02 0.163411E+02 H 0.662261E+01 0.139483E+02 0.140192E+02 H 0.108394E+02 0.103992E+02 0.141348E+02 H 0.104533E+02 0.123407E+02 0.118409E+02 H 0.324696E+01 0.958423E+01 0.173147E+02 H 0.564349E+01 0.150282E+02 0.948166E+01 H 0.758495E+01 0.159886E+02 0.734810E+01 H 0.131296E+02 0.148547E+02 0.137357E+02 H 0.143903E+02 0.160539E+02 0.113709E+02 H 0.276020E+00 0.112702E+02 0.131744E+02 H 0.342041E+01 0.169939E+02 0.161546E+02 H 0.917580E+00 0.184523E+02 0.171711E+02 ATOMIC_VELOCITIES O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 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0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 Forces acting on atoms (au): O -0.545784E-01 0.402626E+00 -0.254578E+00 O 0.210464E+00 0.878755E+00 0.199173E+00 O -0.517409E+00 0.243407E+00 0.148430E+00 O -0.213604E+00 -0.231589E+00 0.625209E+00 O -0.504092E-01 0.318003E+00 -0.299497E+00 O -0.787558E+00 -0.665180E-01 -0.493543E-01 O -0.279483E+00 -0.515391E+00 -0.133809E+00 O -0.160301E+00 0.535969E+00 0.480331E+00 O -0.465971E+00 0.141715E+00 0.502408E+00 O -0.208197E+00 0.665337E-01 -0.284190E+00 O -0.258199E+00 0.523569E+00 0.284212E+00 O -0.530875E+00 0.297847E-01 -0.452521E+00 O 0.705037E-01 0.340085E+00 -0.447636E+00 O 0.466491E+00 -0.531475E-01 -0.471193E+00 O -0.194745E+00 -0.109294E+00 -0.891309E+00 O -0.307372E+00 0.243443E+00 0.436477E+00 O -0.214321E+00 -0.291843E+00 0.802208E-01 O -0.769256E+00 -0.317889E+00 0.275064E+00 O 0.468814E+00 -0.138192E+00 0.165317E+00 O -0.129325E+00 -0.684093E+00 -0.390327E+00 O -0.243290E+00 0.214996E+00 0.382854E+00 O -0.503641E+00 0.633839E+00 0.238932E+00 O -0.561612E-01 0.991597E-01 -0.709205E+00 O 0.406205E+00 0.539954E+00 0.528505E+00 O -0.274155E+00 0.729281E+00 0.167360E+00 O 0.336973E+00 -0.125527E+00 0.387691E+00 O 0.332317E+00 0.927695E-01 -0.631225E-01 O -0.579713E+00 0.301936E+00 -0.378369E+00 O -0.657293E+00 -0.190896E+00 -0.419939E-01 O 0.370760E+00 0.319748E+00 0.931609E-02 O 0.625971E+00 0.224744E+00 0.435920E+00 O 0.507235E+00 0.532204E+00 0.720660E+00 H 0.229947E+00 -0.277774E+00 -0.410007E+00 H -0.833089E-01 -0.298425E+00 0.300739E+00 H -0.414633E+00 0.308491E+00 -0.361919E+00 H -0.369595E+00 -0.360329E+00 0.248991E+00 H 0.280458E+00 -0.175187E+00 -0.355852E+00 H 0.336217E+00 -0.461831E+00 0.142277E+00 H 0.273268E+00 0.268210E+00 -0.271335E+00 H 0.828704E-01 0.582235E+00 -0.263432E+00 H 0.558187E-01 -0.534973E+00 -0.960732E-01 H -0.233878E+00 0.905873E-01 0.428537E+00 H -0.718112E-01 0.424683E+00 0.184887E+00 H 0.375260E-01 -0.244404E+00 -0.418701E+00 H -0.992678E-01 0.316777E+00 0.478537E+00 H 0.365055E+00 -0.208433E+00 -0.316080E+00 H -0.402718E+00 -0.279570E+00 -0.673904E-01 H -0.228231E+00 -0.279441E+00 -0.260743E+00 H 0.493293E+00 0.148406E+00 -0.165699E+00 H 0.179382E+00 -0.293015E+00 0.319626E+00 H 0.285899E+00 0.295650E+00 -0.828143E-01 H 0.525618E+00 -0.129006E+00 -0.283431E-01 H -0.264229E+00 -0.226805E+00 -0.353811E+00 H 0.413127E+00 -0.283895E+00 -0.344318E+00 H 0.214293E+00 0.195618E-01 0.494417E+00 H 0.313325E+00 -0.432852E+00 0.213629E+00 H -0.314050E+00 0.284718E+00 0.476527E+00 H -0.645394E-01 -0.338215E+00 -0.318920E+00 H -0.467702E+00 -0.301231E+00 0.945194E-01 H -0.205806E+00 0.414471E+00 0.196596E+00 H 0.240145E+00 -0.364171E+00 0.309732E+00 H 0.281168E+00 0.193072E+00 -0.390228E+00 H 0.457541E+00 0.246293E+00 -0.101396E+00 H 0.398525E+00 0.295656E+00 0.372385E+00 H 0.256449E+00 -0.263401E+00 -0.473781E+00 H -0.495441E+00 -0.350690E-01 -0.702472E-01 H 0.111174E+00 0.441047E+00 -0.841735E-01 H -0.279253E+00 0.538003E+00 -0.212560E+00 H 0.466495E+00 0.224219E+00 0.385415E+00 H 0.180648E+00 0.349518E+00 -0.333242E+00 H 0.194287E+00 -0.421079E+00 -0.135762E-01 H 0.473909E+00 0.198074E+00 0.161499E+00 H 0.343926E+00 -0.111198E+00 0.276995E+00 H -0.869415E-01 -0.388331E+00 -0.345578E+00 H -0.316858E+00 -0.217389E+00 0.261509E+00 H 0.243054E+00 0.210495E+00 0.298067E+00 H -0.440382E+00 0.558790E-01 -0.991789E-01 H 0.163878E+00 -0.434177E+00 -0.355296E-01 H 0.535400E+00 -0.685857E-01 0.774470E-01 H 0.437506E+00 -0.230333E+00 0.332058E+00 H -0.114172E+00 0.148870E+00 -0.547560E+00 H -0.404548E+00 -0.162825E+00 0.118746E+00 H -0.367800E+00 -0.118954E+00 0.276732E+00 H -0.127566E-01 -0.500561E+00 -0.167739E+00 H 0.696458E-02 -0.332766E+00 0.526666E+00 H 0.567853E+00 0.957729E-02 -0.297765E+00 H 0.188621E+00 -0.331095E+00 0.897058E-01 H 0.228966E+00 0.165108E+00 -0.467712E+00 H -0.864441E-01 -0.349398E+00 -0.473320E+00 H -0.375979E+00 -0.399832E+00 0.884304E-01 H 0.163841E+00 -0.102535E+00 -0.413898E+00 H -0.507288E+00 -0.198079E+00 0.176753E+00 H -0.126945E+00 0.166591E+00 -0.508195E+00 H 0.307768E+00 -0.132006E+00 0.389490E+00 H 0.134543E+00 -0.241862E+00 -0.213272E+00 H -0.632626E+00 -0.102260E-01 0.394217E-01 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.00 0.0000 2 0.00 0.0000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 10 34.79155 0.0 0.0 -260.87193 -260.87193 -260.87193 -226.08038 0.0000 0.0000 0.0000 0.0000 Averaged Physical Quantities accomulated this run ekinc : 101.89610 101.89610 (AU) ekin : 995.48060 995.48060 (AU) epot : -569.82242 -569.82242 (AU) total energy : 468.21405 468.21405 (AU) temperature : 0.00000 0.00000 (K ) enthalpy : 468.21405 468.21405 (AU) econs : 468.21405 468.21405 (AU) pressure : 5457.46969 5457.46969 (Gpa) volume : 6486.88962 6486.88962 (AU) initialize : 66.61s CPU main_loop : 463.49s CPU ( 10 calls, 46.349 s avg) formf : 1.31s CPU rhoofr : 146.29s CPU ( 11 calls, 13.299 s avg) vofrho : 44.16s CPU ( 11 calls, 4.015 s avg) dforce : 278.94s CPU ( 704 calls, 0.396 s avg) calphi : 1.57s CPU ( 11 calls, 0.143 s avg) ortho : 30.92s CPU ( 11 calls, 2.811 s avg) ortho_iter : 0.45s CPU ( 11 calls, 0.041 s avg) rhoset : 7.91s CPU ( 11 calls, 0.719 s avg) updatc : 6.67s CPU ( 11 calls, 0.606 s avg) gram : 13.15s CPU prefor : 0.02s CPU strucf : 1.16s CPU nlsm1 : 2.69s CPU ( 11 calls, 0.245 s avg) nlsm2 : 1.55s CPU ( 2 calls, 0.775 s avg) fft : 24.47s CPU ( 88 calls, 0.278 s avg) fftw : 354.15s CPU ( 2112 calls, 0.168 s avg) rsg : 0.17s CPU ( 11 calls, 0.015 s avg) CP : 8m52.13s CPU time, 9m23.71s wall time This run was terminated on: 4:27:14 21Dec2007 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=