=------------------------------------------------------------------------------= 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: 4:27:15 21Dec2007 Serial Build Job Title: Water 64 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 37.30000000 b1 = 0.05361930 0.00000000 0.00000000 b2 = 0.00000000 0.05361930 0.00000000 b3 = 0.00000000 0.00000000 0.02680965 omega = 12973.77925000 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 = 512, of States = 256 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 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) 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 = 64 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 16.568660 7.765860 2.622190 10.022510 17.158000 5.121290 13.950200 17.340770 12.605535 1.018290 9.692405 10.766645 4.606550 15.764845 4.304420 4.718450 13.204200 8.414880 2.055230 11.743905 12.568235 8.761770 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 4.972090 0.164120 2.627785 9.459280 14.998330 8.159375 9.216830 13.019565 3.530445 10.880410 5.423420 9.694270 9.761410 3.422275 7.405915 14.561920 4.569250 3.774760 6.479010 5.710630 2.935510 14.908810 8.327225 15.645485 4.028400 3.601315 10.701370 0.089520 3.504335 18.025225 3.543500 1.633740 12.433955 7.616660 4.918005 13.942740 14.696200 9.703595 11.803585 13.454110 6.926610 16.342995 9.138500 14.761475 15.460850 13.155710 2.678140 18.461635 17.337040 6.232830 7.195170 21.824230 12.460065 1.439780 20.507540 9.127310 5.132480 36.673360 15.617510 0.307725 35.218660 7.765860 2.622190 28.672510 17.158000 5.121290 32.600200 17.340770 12.605535 19.668290 9.692405 10.766645 23.256550 15.764845 4.304420 23.368450 13.204200 8.414880 20.705230 11.743905 12.568235 27.411770 12.847985 8.258220 33.756500 17.294145 16.522035 23.775020 13.539900 17.851780 27.068610 17.790235 11.743905 30.406960 1.182410 7.827405 23.622090 0.164120 2.627785 28.109280 14.998330 8.159375 27.866830 13.019565 3.530445 29.530410 5.423420 9.694270 28.411410 3.422275 7.405915 33.211920 4.569250 3.774760 25.129010 5.710630 2.935510 33.558810 8.327225 15.645485 22.678400 3.601315 10.701370 18.739520 3.504335 18.025225 22.193500 1.633740 12.433955 26.266660 4.918005 13.942740 33.346200 9.703595 11.803585 32.104110 6.926610 16.342995 27.788500 14.761475 15.460850 31.805710 2.678140 18.461635 35.987040 Species 2 atoms = 128 mass = 1837.29 (a.u.), 1.01 (amu) rcmax = 0.50 (a.u.) 6.978830 6.266400 1.730720 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 16.840950 15.921505 1.956385 15.815200 7.928115 0.805680 9.716650 6.941530 2.877695 11.701010 13.131465 0.906390 9.157150 17.489970 4.086215 12.346300 16.939795 13.687235 2.450610 11.078100 10.076595 3.577070 8.230245 9.586100 4.296960 14.873375 3.026895 3.614370 17.439615 4.643850 4.047050 13.978175 7.075810 3.289860 14.489185 9.811765 1.768020 13.506330 12.100120 8.418610 10.839380 11.480940 7.519680 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 15.266890 12.008735 16.885710 8.687170 16.969635 13.207930 12.570100 2.137290 6.480875 5.837450 2.195105 8.564080 3.610640 1.835160 3.476360 9.213100 16.285180 9.144095 10.130680 15.789090 7.547655 7.653960 11.158295 3.448385 10.738670 13.530575 5.345090 10.477570 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 14.453750 5.979190 3.274940 7.694990 4.304420 2.331250 5.222000 4.513300 1.915355 15.945750 6.997480 3.660995 16.229230 6.484605 15.962535 3.543500 8.836370 13.834570 3.920230 0.553905 12.357490 1.126460 4.975820 9.996400 1.119000 3.153715 18.431795 1.786670 1.775480 17.489970 4.173870 0.300265 12.100120 8.892320 1.753100 10.703235 6.956450 5.087720 13.045675 16.341130 6.622615 13.948335 14.021070 10.839380 10.399240 14.136700 10.453325 12.340705 11.842750 3.246965 9.584235 17.314660 5.643490 15.028170 9.481660 7.584955 15.988645 7.348100 13.129600 14.854725 13.737590 14.390340 16.053920 11.372770 0.276020 11.270195 13.174360 3.420410 16.993880 16.154630 0.917580 18.452310 17.169190 6.978830 6.266400 20.380720 5.874750 6.016490 23.260280 17.540325 3.364460 27.072340 11.305630 0.160390 21.208780 13.485815 0.660210 19.142360 10.182900 3.733730 37.083660 10.261230 6.096685 35.490950 15.921505 1.956385 34.465200 7.928115 0.805680 28.366650 6.941530 2.877695 30.351010 13.131465 0.906390 27.807150 17.489970 4.086215 30.996300 16.939795 13.687235 21.100610 11.078100 10.076595 22.227070 8.230245 9.586100 22.946960 14.873375 3.026895 22.264370 17.439615 4.643850 22.697050 13.978175 7.075810 21.939860 14.489185 9.811765 20.418020 13.506330 12.100120 27.068610 10.839380 11.480940 26.169680 14.192650 7.443215 32.797890 13.526845 8.483885 35.457380 18.286325 15.140070 24.539670 16.363510 17.221410 25.192420 15.416090 17.590680 33.916890 12.008735 16.885710 27.337170 16.969635 13.207930 31.220100 2.137290 6.480875 24.487450 2.195105 8.564080 22.260640 1.835160 3.476360 27.863100 16.285180 9.144095 28.780680 15.789090 7.547655 26.303960 11.158295 3.448385 29.388670 13.530575 5.345090 29.127570 4.602820 11.208650 27.878020 6.816575 10.279880 29.403590 4.136570 8.351470 31.675160 4.237280 5.645355 33.077640 0.165985 5.915780 33.103750 5.979190 3.274940 26.344990 4.304420 2.331250 23.872000 4.513300 1.915355 34.595750 6.997480 3.660995 34.879230 6.484605 15.962535 22.193500 8.836370 13.834570 22.570230 0.553905 12.357490 19.776460 4.975820 9.996400 19.769000 3.153715 18.431795 20.436670 1.775480 17.489970 22.823870 0.300265 12.100120 27.542320 1.753100 10.703235 25.606450 5.087720 13.045675 34.991130 6.622615 13.948335 32.671070 10.839380 10.399240 32.786700 10.453325 12.340705 30.492750 3.246965 9.584235 35.964660 5.643490 15.028170 28.131660 7.584955 15.988645 25.998100 13.129600 14.854725 32.387590 14.390340 16.053920 30.022770 0.276020 11.270195 31.824360 3.420410 16.993880 34.804630 0.917580 18.452310 35.819190 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 37.3000 0.0000 0.0000 0.5000 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 1026143 128263 1026143 0 7761 1933 7761 1026143 128263 1026143 Real Mesh --------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 100 100 200 100 100 200 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 100 100 200 Local number of cell to store the grid ( nnrx ) = 2000000 Number of x-y planes for each processors: nr3l = 200 Smooth Real Mesh ---------------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 100 100 200 100 100 200 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 100 100 200 Local number of cell to store the grid ( nnrx ) = 2000000 Number of x-y planes for each processors: nr3sl = 200 Reciprocal Space Mesh --------------------- Large Mesh PE Global(ngmt) Local(ngm) MaxLocal(ngmx) 1 513072 513072 513072 Smooth Mesh PE Global(ngst) Local(ngs) MaxLocal(ngsx) 1 513072 513072 513072 Wave function Mesh PE Global(ngwt) Local(ngw) MaxLocal(ngwx) 1 64132 64132 64132 Estimated Sizes of the problem ------------------------------ dimension of the problem (byte/pe) : 1457472320 System geometry initialization ------------------------------ Scaled positions from standard input O 0.334200E+00 0.385800E+00 0.851000E-01 O 0.668100E+00 0.772000E-01 0.498000E-01 O 0.489400E+00 0.275200E+00 0.483200E+00 O 0.837400E+00 0.165000E-01 0.444200E+00 O 0.416400E+00 0.140600E+00 0.268700E+00 O 0.920000E+00 0.274600E+00 0.374000E+00 O 0.929800E+00 0.675900E+00 0.273000E-01 O 0.519700E+00 0.577300E+00 0.123500E+00 O 0.845300E+00 0.230800E+00 0.126500E+00 O 0.708000E+00 0.451200E+00 0.551000E-01 O 0.629700E+00 0.673900E+00 0.234900E+00 O 0.688900E+00 0.442800E+00 0.405000E+00 O 0.927300E+00 0.885900E+00 0.137400E+00 O 0.726000E+00 0.957200E+00 0.225700E+00 O 0.953900E+00 0.629700E+00 0.315200E+00 O 0.634000E-01 0.419700E+00 0.133300E+00 O 0.880000E-02 0.140900E+00 0.253600E+00 O 0.804200E+00 0.437500E+00 0.247100E+00 O 0.698100E+00 0.189300E+00 0.291700E+00 O 0.290800E+00 0.519800E+00 0.261700E+00 O 0.183500E+00 0.397100E+00 0.390400E+00 O 0.245000E+00 0.202400E+00 0.173700E+00 O 0.306200E+00 0.157400E+00 0.399700E+00 O 0.446500E+00 0.838900E+00 0.108000E+00 O 0.193100E+00 0.573800E+00 0.240000E-02 O 0.187900E+00 0.966500E+00 0.950000E-01 O 0.876000E-01 0.666700E+00 0.204200E+00 O 0.263700E+00 0.747600E+00 0.394000E+00 O 0.520300E+00 0.632900E+00 0.360700E+00 O 0.371400E+00 0.876300E+00 0.245000E+00 O 0.791500E+00 0.829000E+00 0.352700E+00 O 0.143600E+00 0.989900E+00 0.464800E+00 O 0.334200E+00 0.385800E+00 0.585100E+00 O 0.668100E+00 0.772000E-01 0.549800E+00 O 0.489400E+00 0.275200E+00 0.983200E+00 O 0.837400E+00 0.165000E-01 0.944200E+00 O 0.416400E+00 0.140600E+00 0.768700E+00 O 0.920000E+00 0.274600E+00 0.874000E+00 O 0.929800E+00 0.675900E+00 0.527300E+00 O 0.519700E+00 0.577300E+00 0.623500E+00 O 0.845300E+00 0.230800E+00 0.626500E+00 O 0.708000E+00 0.451200E+00 0.555100E+00 O 0.629700E+00 0.673900E+00 0.734900E+00 O 0.688900E+00 0.442800E+00 0.905000E+00 O 0.927300E+00 0.885900E+00 0.637400E+00 O 0.726000E+00 0.957200E+00 0.725700E+00 O 0.953900E+00 0.629700E+00 0.815200E+00 O 0.634000E-01 0.419700E+00 0.633300E+00 O 0.880000E-02 0.140900E+00 0.753600E+00 O 0.804200E+00 0.437500E+00 0.747100E+00 O 0.698100E+00 0.189300E+00 0.791700E+00 O 0.290800E+00 0.519800E+00 0.761700E+00 O 0.183500E+00 0.397100E+00 0.890400E+00 O 0.245000E+00 0.202400E+00 0.673700E+00 O 0.306200E+00 0.157400E+00 0.899700E+00 O 0.446500E+00 0.838900E+00 0.608000E+00 O 0.193100E+00 0.573800E+00 0.502400E+00 O 0.187900E+00 0.966500E+00 0.595000E+00 O 0.876000E-01 0.666700E+00 0.704200E+00 O 0.263700E+00 0.747600E+00 0.894000E+00 O 0.520300E+00 0.632900E+00 0.860700E+00 O 0.371400E+00 0.876300E+00 0.745000E+00 O 0.791500E+00 0.829000E+00 0.852700E+00 O 0.143600E+00 0.989900E+00 0.964800E+00 H 0.374200E+00 0.336000E+00 0.464000E-01 H 0.315000E+00 0.322600E+00 0.123600E+00 H 0.940500E+00 0.180400E+00 0.225800E+00 H 0.606200E+00 0.860000E-02 0.686000E-01 H 0.723100E+00 0.354000E-01 0.132000E-01 H 0.546000E+00 0.200200E+00 0.494200E+00 H 0.550200E+00 0.326900E+00 0.451500E+00 H 0.853700E+00 0.104900E+00 0.424000E+00 H 0.425100E+00 0.432000E-01 0.260500E+00 H 0.372200E+00 0.154300E+00 0.313700E+00 H 0.704100E+00 0.486000E-01 0.245500E+00 H 0.937800E+00 0.219100E+00 0.331000E+00 H 0.908300E+00 0.733900E+00 0.657000E-01 H 0.594000E+00 0.540300E+00 0.959000E-01 H 0.441300E+00 0.514000E+00 0.115200E+00 H 0.797500E+00 0.162300E+00 0.969000E-01 H 0.935100E+00 0.249000E+00 0.108500E+00 H 0.749500E+00 0.379400E+00 0.882000E-01 H 0.776900E+00 0.526100E+00 0.474000E-01 H 0.724200E+00 0.648800E+00 0.225700E+00 H 0.581200E+00 0.615600E+00 0.201600E+00 H 0.761000E+00 0.399100E+00 0.379300E+00 H 0.725300E+00 0.454900E+00 0.450600E+00 H 0.980500E+00 0.811800E+00 0.157900E+00 H 0.877400E+00 0.923400E+00 0.175400E+00 H 0.826600E+00 0.943200E+00 0.409300E+00 H 0.643900E+00 0.905400E+00 0.232900E+00 H 0.909900E+00 0.708200E+00 0.337000E+00 H 0.114600E+00 0.347500E+00 0.156500E+00 H 0.117700E+00 0.459200E+00 0.968000E-01 H 0.984000E-01 0.186400E+00 0.247000E+00 H 0.873200E+00 0.490300E+00 0.271600E+00 H 0.846600E+00 0.404700E+00 0.205200E+00 H 0.598300E+00 0.184900E+00 0.287900E+00 H 0.725500E+00 0.286600E+00 0.280900E+00 H 0.246800E+00 0.601000E+00 0.247400E+00 H 0.365500E+00 0.551200E+00 0.288300E+00 H 0.221800E+00 0.447800E+00 0.349200E+00 H 0.227200E+00 0.302700E+00 0.386800E+00 H 0.890000E-02 0.317200E+00 0.387500E+00 H 0.320600E+00 0.175600E+00 0.206300E+00 H 0.230800E+00 0.125000E+00 0.140000E+00 H 0.242000E+00 0.102700E+00 0.427500E+00 H 0.375200E+00 0.196300E+00 0.435100E+00 H 0.347700E+00 0.855900E+00 0.950000E-01 H 0.473800E+00 0.741800E+00 0.105100E+00 H 0.297000E-01 0.662600E+00 0.302000E-01 H 0.266800E+00 0.536000E+00 0.300000E-01 H 0.169100E+00 0.988300E+00 0.479000E-01 H 0.952000E-01 0.937800E+00 0.111900E+00 H 0.161000E-01 0.648800E+00 0.238400E+00 H 0.940000E-01 0.573900E+00 0.186500E+00 H 0.272800E+00 0.699500E+00 0.438100E+00 H 0.355100E+00 0.747900E+00 0.375900E+00 H 0.581200E+00 0.557600E+00 0.379000E+00 H 0.560500E+00 0.661700E+00 0.317500E+00 H 0.174100E+00 0.513900E+00 0.464200E+00 H 0.302600E+00 0.805800E+00 0.254200E+00 H 0.406700E+00 0.857300E+00 0.197000E+00 H 0.704000E+00 0.796500E+00 0.368300E+00 H 0.771600E+00 0.860800E+00 0.304900E+00 H 0.148000E-01 0.604300E+00 0.353200E+00 H 0.183400E+00 0.911200E+00 0.433100E+00 H 0.492000E-01 0.989400E+00 0.460300E+00 H 0.374200E+00 0.336000E+00 0.546400E+00 H 0.315000E+00 0.322600E+00 0.623600E+00 H 0.940500E+00 0.180400E+00 0.725800E+00 H 0.606200E+00 0.860000E-02 0.568600E+00 H 0.723100E+00 0.354000E-01 0.513200E+00 H 0.546000E+00 0.200200E+00 0.994200E+00 H 0.550200E+00 0.326900E+00 0.951500E+00 H 0.853700E+00 0.104900E+00 0.924000E+00 H 0.425100E+00 0.432000E-01 0.760500E+00 H 0.372200E+00 0.154300E+00 0.813700E+00 H 0.704100E+00 0.486000E-01 0.745500E+00 H 0.937800E+00 0.219100E+00 0.831000E+00 H 0.908300E+00 0.733900E+00 0.565700E+00 H 0.594000E+00 0.540300E+00 0.595900E+00 H 0.441300E+00 0.514000E+00 0.615200E+00 H 0.797500E+00 0.162300E+00 0.596900E+00 H 0.935100E+00 0.249000E+00 0.608500E+00 H 0.749500E+00 0.379400E+00 0.588200E+00 H 0.776900E+00 0.526100E+00 0.547400E+00 H 0.724200E+00 0.648800E+00 0.725700E+00 H 0.581200E+00 0.615600E+00 0.701600E+00 H 0.761000E+00 0.399100E+00 0.879300E+00 H 0.725300E+00 0.454900E+00 0.950600E+00 H 0.980500E+00 0.811800E+00 0.657900E+00 H 0.877400E+00 0.923400E+00 0.675400E+00 H 0.826600E+00 0.943200E+00 0.909300E+00 H 0.643900E+00 0.905400E+00 0.732900E+00 H 0.909900E+00 0.708200E+00 0.837000E+00 H 0.114600E+00 0.347500E+00 0.656500E+00 H 0.117700E+00 0.459200E+00 0.596800E+00 H 0.984000E-01 0.186400E+00 0.747000E+00 H 0.873200E+00 0.490300E+00 0.771600E+00 H 0.846600E+00 0.404700E+00 0.705200E+00 H 0.598300E+00 0.184900E+00 0.787900E+00 H 0.725500E+00 0.286600E+00 0.780900E+00 H 0.246800E+00 0.601000E+00 0.747400E+00 H 0.365500E+00 0.551200E+00 0.788300E+00 H 0.221800E+00 0.447800E+00 0.849200E+00 H 0.227200E+00 0.302700E+00 0.886800E+00 H 0.890000E-02 0.317200E+00 0.887500E+00 H 0.320600E+00 0.175600E+00 0.706300E+00 H 0.230800E+00 0.125000E+00 0.640000E+00 H 0.242000E+00 0.102700E+00 0.927500E+00 H 0.375200E+00 0.196300E+00 0.935100E+00 H 0.347700E+00 0.855900E+00 0.595000E+00 H 0.473800E+00 0.741800E+00 0.605100E+00 H 0.297000E-01 0.662600E+00 0.530200E+00 H 0.266800E+00 0.536000E+00 0.530000E+00 H 0.169100E+00 0.988300E+00 0.547900E+00 H 0.952000E-01 0.937800E+00 0.611900E+00 H 0.161000E-01 0.648800E+00 0.738400E+00 H 0.940000E-01 0.573900E+00 0.686500E+00 H 0.272800E+00 0.699500E+00 0.938100E+00 H 0.355100E+00 0.747900E+00 0.875900E+00 H 0.581200E+00 0.557600E+00 0.879000E+00 H 0.560500E+00 0.661700E+00 0.817500E+00 H 0.174100E+00 0.513900E+00 0.964200E+00 H 0.302600E+00 0.805800E+00 0.754200E+00 H 0.406700E+00 0.857300E+00 0.697000E+00 H 0.704000E+00 0.796500E+00 0.868300E+00 H 0.771600E+00 0.860800E+00 0.804900E+00 H 0.148000E-01 0.604300E+00 0.853200E+00 H 0.183400E+00 0.911200E+00 0.933100E+00 H 0.492000E-01 0.989400E+00 0.960300E+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 = 256 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 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=1251.08299 formf: vps(g=0)= -0.0008817 rhops(g=0)= -0.0004625 formf: sum_g vps(g)= -6.3376607 sum_g rhops(g)= -1.0524995 formf: vps(g=0)= -0.0000640 rhops(g=0)= -0.0000771 formf: sum_g vps(g)= -2.0908651 sum_g rhops(g)= -0.7183869 from rhoofr: total integrated electronic density in g-space = 512.000000 in r-space = 512.000000 ESR (real part of Ewald sum) = 0.20387057D+01 1 ******** 0.0 0.0 3178.77067 3178.77067 3178.77067 3437.31530 0.0000 0.0000 0.0000 0.0000 2 ******** 0.0 0.0 2585.62916 2585.62916 2585.62916 2884.59302 0.0000 0.0000 0.0000 0.0000 3 ******** 0.0 0.0 1958.06742 1958.06742 1958.06742 2266.44706 0.0000 0.0000 0.0000 0.0000 4 ******** 0.0 0.0 1361.71724 1361.71724 1361.71724 1649.17667 0.0000 0.0000 0.0000 0.0000 5 ******** 0.0 0.0 840.88715 840.88715 840.88715 1088.40058 0.0000 0.0000 0.0000 0.0000 6 ******** 0.0 0.0 413.78591 413.78591 413.78591 614.83949 0.0000 0.0000 0.0000 0.0000 7 ******** 0.0 0.0 77.98316 77.98316 77.98316 235.23179 0.0000 0.0000 0.0000 0.0000 8 ******** 0.0 0.0 -179.89156 -179.89156 -179.89156 -59.40327 0.0000 0.0000 0.0000 0.0000 9 91.53569 0.0 0.0 -375.88072 -375.88072 -375.88072 -284.34502 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 = 512.000000 in r-space = 512.000000 MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr) MAIN: 0.694490D+02 0.1D-05 0.148607D+03 0.1D-07 0.888329D+00 0.1D+11 MAIN: convergence NOT achieved for system relaxation total energy = -524.48735 Hartree a.u. kinetic energy = 872.57316 Hartree a.u. electrostatic energy = -1033.34292 Hartree a.u. esr = 2.03871 Hartree a.u. eself = 1251.08299 Hartree a.u. pseudopotential energy = -314.85655 Hartree a.u. n-l pseudopotential energy = 152.40558 Hartree a.u. exchange-correlation energy = -201.26661 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -43.68 -42.72 -42.58 -42.05 -41.80 -41.67 -41.49 -41.40 -41.19 -41.11 -41.06 -40.94 -40.83 -40.81 -40.64 -40.57 -40.54 -40.41 -40.39 -40.17 -40.12 -40.00 -39.93 -39.88 -39.78 -39.61 -39.55 -39.52 -39.47 -39.38 -39.37 -39.27 -39.12 -39.09 -38.97 -38.82 -38.78 -38.65 -38.59 -38.40 -38.28 -38.12 -38.07 -37.93 -37.85 -37.75 -37.71 -37.54 -37.31 -37.14 -37.09 -36.94 -36.86 -36.68 -36.54 -36.33 -36.07 -35.90 -35.55 -35.13 -34.83 -34.75 -34.35 -34.04 -13.97 -13.35 -13.13 -13.08 -12.94 -12.56 -12.49 -12.45 -12.23 -12.07 -12.05 -11.86 -11.84 -11.78 -11.66 -11.28 -11.23 -10.89 -10.80 -10.64 -10.43 -10.27 -10.05 -9.87 -9.83 -9.72 -9.50 -9.43 -9.33 -9.18 -9.09 -9.01 -8.92 -8.59 -8.55 -8.35 -8.19 -8.12 -7.90 -7.79 -7.68 -7.61 -7.29 -7.26 -7.14 -6.89 -6.79 -6.63 -6.57 -6.49 -6.40 -6.16 -5.83 -5.81 -5.78 -5.58 -5.52 -5.38 -5.21 -4.80 -4.76 -4.65 -4.50 -4.23 -4.17 -3.94 -3.88 -3.65 -3.38 -3.30 -3.10 -2.96 -2.93 -2.73 -2.62 -2.59 -2.49 -2.28 -2.09 -1.90 -1.59 -1.35 -1.22 -1.09 -0.96 -0.77 -0.36 -0.22 -0.08 0.12 0.18 0.32 0.55 0.82 0.92 0.98 1.15 1.38 1.62 1.73 1.86 2.12 2.20 2.54 2.85 2.93 3.08 3.33 3.50 3.69 4.13 4.28 4.33 4.50 4.79 5.00 5.08 5.53 5.63 6.05 6.11 6.26 6.42 6.57 6.75 7.21 7.35 7.49 7.64 7.99 8.21 8.27 8.66 8.72 8.96 9.11 9.46 9.66 9.98 10.12 10.27 10.45 10.63 11.01 11.15 11.36 11.77 11.97 12.13 12.48 12.56 12.64 12.82 12.94 13.32 13.51 13.74 13.95 14.22 14.57 14.66 14.94 15.05 15.21 15.34 15.68 15.86 15.92 16.28 16.51 16.77 16.87 16.93 17.11 17.27 17.61 17.86 17.98 18.32 18.45 18.52 18.71 18.99 19.06 19.39 19.79 20.20 20.45 20.80 21.08 21.12 21.33 Allocated memory (kb) = 1801152 CELL_PARAMETERS 18.65000000 0.00000000 0.00000000 0.00000000 18.65000000 0.00000000 0.00000000 0.00000000 37.30000000 System Density [g/cm^3] : 0.9959 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 501.89960162 1.44129809 -11.17842689 1.44129809 486.24264738 6.20741706 -11.17842689 6.20741706 487.84339060 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 0.165687E+02 O 0.776586E+01 0.262219E+01 0.100225E+02 O 0.171580E+02 0.512129E+01 0.139502E+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 0.471845E+01 O 0.132042E+02 0.841488E+01 0.205523E+01 O 0.117439E+02 0.125682E+02 0.876177E+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 0.497209E+01 O 0.164120E+00 0.262778E+01 0.945928E+01 O 0.149983E+02 0.815937E+01 0.921683E+01 O 0.130196E+02 0.353044E+01 0.108804E+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 0.149088E+02 O 0.832723E+01 0.156455E+02 0.402840E+01 O 0.360131E+01 0.107014E+02 0.895200E-01 O 0.350433E+01 0.180252E+02 0.354350E+01 O 0.163374E+01 0.124340E+02 0.761666E+01 O 0.491800E+01 0.139427E+02 0.146962E+02 O 0.970359E+01 0.118036E+02 0.134541E+02 O 0.692661E+01 0.163430E+02 0.913850E+01 O 0.147615E+02 0.154608E+02 0.131557E+02 O 0.267814E+01 0.184616E+02 0.173370E+02 O 0.623283E+01 0.719517E+01 0.218242E+02 O 0.124601E+02 0.143978E+01 0.205075E+02 O 0.912731E+01 0.513248E+01 0.366734E+02 O 0.156175E+02 0.307725E+00 0.352187E+02 O 0.776586E+01 0.262219E+01 0.286725E+02 O 0.171580E+02 0.512129E+01 0.326002E+02 O 0.173408E+02 0.126055E+02 0.196683E+02 O 0.969241E+01 0.107666E+02 0.232566E+02 O 0.157648E+02 0.430442E+01 0.233684E+02 O 0.132042E+02 0.841488E+01 0.207052E+02 O 0.117439E+02 0.125682E+02 0.274118E+02 O 0.128480E+02 0.825822E+01 0.337565E+02 O 0.172941E+02 0.165220E+02 0.237750E+02 O 0.135399E+02 0.178518E+02 0.270686E+02 O 0.177902E+02 0.117439E+02 0.304070E+02 O 0.118241E+01 0.782740E+01 0.236221E+02 O 0.164120E+00 0.262778E+01 0.281093E+02 O 0.149983E+02 0.815937E+01 0.278668E+02 O 0.130196E+02 0.353044E+01 0.295304E+02 O 0.542342E+01 0.969427E+01 0.284114E+02 O 0.342227E+01 0.740591E+01 0.332119E+02 O 0.456925E+01 0.377476E+01 0.251290E+02 O 0.571063E+01 0.293551E+01 0.335588E+02 O 0.832723E+01 0.156455E+02 0.226784E+02 O 0.360131E+01 0.107014E+02 0.187395E+02 O 0.350433E+01 0.180252E+02 0.221935E+02 O 0.163374E+01 0.124340E+02 0.262667E+02 O 0.491800E+01 0.139427E+02 0.333462E+02 O 0.970359E+01 0.118036E+02 0.321041E+02 O 0.692661E+01 0.163430E+02 0.277885E+02 O 0.147615E+02 0.154608E+02 0.318057E+02 O 0.267814E+01 0.184616E+02 0.359870E+02 H 0.697883E+01 0.626640E+01 0.173072E+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 0.168409E+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 0.117010E+02 H 0.131315E+02 0.906390E+00 0.915715E+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 0.357707E+01 H 0.823025E+01 0.958610E+01 0.429696E+01 H 0.148734E+02 0.302689E+01 0.361437E+01 H 0.174396E+02 0.464385E+01 0.404705E+01 H 0.139782E+02 0.707581E+01 0.328986E+01 H 0.144892E+02 0.981176E+01 0.176802E+01 H 0.135063E+02 0.121001E+02 0.841861E+01 H 0.108394E+02 0.114809E+02 0.751968E+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 0.152669E+02 H 0.120087E+02 0.168857E+02 0.868717E+01 H 0.169696E+02 0.132079E+02 0.125701E+02 H 0.213729E+01 0.648087E+01 0.583745E+01 H 0.219510E+01 0.856408E+01 0.361064E+01 H 0.183516E+01 0.347636E+01 0.921310E+01 H 0.162852E+02 0.914410E+01 0.101307E+02 H 0.157891E+02 0.754765E+01 0.765396E+01 H 0.111583E+02 0.344839E+01 0.107387E+02 H 0.135306E+02 0.534509E+01 0.104776E+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 0.144537E+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 0.162292E+02 H 0.648460E+01 0.159625E+02 0.354350E+01 H 0.883637E+01 0.138346E+02 0.392023E+01 H 0.553905E+00 0.123575E+02 0.112646E+01 H 0.497582E+01 0.999640E+01 0.111900E+01 H 0.315371E+01 0.184318E+02 0.178667E+01 H 0.177548E+01 0.174900E+02 0.417387E+01 H 0.300265E+00 0.121001E+02 0.889232E+01 H 0.175310E+01 0.107032E+02 0.695645E+01 H 0.508772E+01 0.130457E+02 0.163411E+02 H 0.662261E+01 0.139483E+02 0.140211E+02 H 0.108394E+02 0.103992E+02 0.141367E+02 H 0.104533E+02 0.123407E+02 0.118427E+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 0.137376E+02 H 0.143903E+02 0.160539E+02 0.113728E+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 0.171692E+02 H 0.697883E+01 0.626640E+01 0.203807E+02 H 0.587475E+01 0.601649E+01 0.232603E+02 H 0.175403E+02 0.336446E+01 0.270723E+02 H 0.113056E+02 0.160390E+00 0.212088E+02 H 0.134858E+02 0.660210E+00 0.191424E+02 H 0.101829E+02 0.373373E+01 0.370837E+02 H 0.102612E+02 0.609668E+01 0.354909E+02 H 0.159215E+02 0.195638E+01 0.344652E+02 H 0.792811E+01 0.805680E+00 0.283666E+02 H 0.694153E+01 0.287769E+01 0.303510E+02 H 0.131315E+02 0.906390E+00 0.278072E+02 H 0.174900E+02 0.408621E+01 0.309963E+02 H 0.169398E+02 0.136872E+02 0.211006E+02 H 0.110781E+02 0.100766E+02 0.222271E+02 H 0.823025E+01 0.958610E+01 0.229470E+02 H 0.148734E+02 0.302689E+01 0.222644E+02 H 0.174396E+02 0.464385E+01 0.226971E+02 H 0.139782E+02 0.707581E+01 0.219399E+02 H 0.144892E+02 0.981176E+01 0.204180E+02 H 0.135063E+02 0.121001E+02 0.270686E+02 H 0.108394E+02 0.114809E+02 0.261697E+02 H 0.141926E+02 0.744321E+01 0.327979E+02 H 0.135268E+02 0.848388E+01 0.354574E+02 H 0.182863E+02 0.151401E+02 0.245397E+02 H 0.163635E+02 0.172214E+02 0.251924E+02 H 0.154161E+02 0.175907E+02 0.339169E+02 H 0.120087E+02 0.168857E+02 0.273372E+02 H 0.169696E+02 0.132079E+02 0.312201E+02 H 0.213729E+01 0.648087E+01 0.244874E+02 H 0.219510E+01 0.856408E+01 0.222606E+02 H 0.183516E+01 0.347636E+01 0.278631E+02 H 0.162852E+02 0.914410E+01 0.287807E+02 H 0.157891E+02 0.754765E+01 0.263040E+02 H 0.111583E+02 0.344839E+01 0.293887E+02 H 0.135306E+02 0.534509E+01 0.291276E+02 H 0.460282E+01 0.112086E+02 0.278780E+02 H 0.681657E+01 0.102799E+02 0.294036E+02 H 0.413657E+01 0.835147E+01 0.316752E+02 H 0.423728E+01 0.564536E+01 0.330776E+02 H 0.165985E+00 0.591578E+01 0.331037E+02 H 0.597919E+01 0.327494E+01 0.263450E+02 H 0.430442E+01 0.233125E+01 0.238720E+02 H 0.451330E+01 0.191535E+01 0.345957E+02 H 0.699748E+01 0.366099E+01 0.348792E+02 H 0.648460E+01 0.159625E+02 0.221935E+02 H 0.883637E+01 0.138346E+02 0.225702E+02 H 0.553905E+00 0.123575E+02 0.197765E+02 H 0.497582E+01 0.999640E+01 0.197690E+02 H 0.315371E+01 0.184318E+02 0.204367E+02 H 0.177548E+01 0.174900E+02 0.228239E+02 H 0.300265E+00 0.121001E+02 0.275423E+02 H 0.175310E+01 0.107032E+02 0.256064E+02 H 0.508772E+01 0.130457E+02 0.349911E+02 H 0.662261E+01 0.139483E+02 0.326711E+02 H 0.108394E+02 0.103992E+02 0.327867E+02 H 0.104533E+02 0.123407E+02 0.304927E+02 H 0.324696E+01 0.958423E+01 0.359647E+02 H 0.564349E+01 0.150282E+02 0.281317E+02 H 0.758495E+01 0.159886E+02 0.259981E+02 H 0.131296E+02 0.148547E+02 0.323876E+02 H 0.143903E+02 0.160539E+02 0.300228E+02 H 0.276020E+00 0.112702E+02 0.318244E+02 H 0.342041E+01 0.169939E+02 0.348046E+02 H 0.917580E+00 0.184523E+02 0.358192E+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 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 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 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 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 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 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 -0.235577E+00 0.588566E+00 0.529394E-01 O 0.160775E+00 0.713313E+00 0.460120E+00 O -0.695199E+00 0.369052E+00 0.241840E+00 O -0.636069E-01 -0.455643E+00 0.708619E+00 O 0.214948E+00 0.308305E+00 -0.444647E+00 O -0.454177E+00 0.216970E+00 0.686665E-01 O -0.401299E+00 -0.364266E-01 -0.394055E+00 O -0.742244E-02 0.384401E+00 0.386875E+00 O -0.141256E+00 0.189881E+00 0.532508E+00 O -0.671018E+00 -0.286171E+00 -0.188286E+00 O -0.237179E+00 0.434439E+00 0.512105E+00 O -0.672321E+00 0.114724E+00 -0.390068E+00 O 0.616291E-01 0.191965E+00 -0.590345E+00 O 0.757574E+00 -0.691152E-01 -0.157307E+00 O -0.577393E-01 -0.288732E+00 -0.765567E+00 O -0.646586E+00 0.192814E+00 0.220697E+00 O -0.144444E+00 -0.329940E+00 0.212033E+00 O -0.579514E+00 -0.154066E+00 0.230660E+00 O 0.517526E+00 -0.465862E+00 0.152849E+00 O -0.270512E+00 -0.624421E+00 -0.100764E+00 O -0.245191E+00 0.427838E+00 0.560244E+00 O -0.458811E+00 0.421800E+00 0.231407E+00 O 0.234210E-01 0.184900E+00 -0.536462E+00 O 0.217969E+00 0.308291E+00 0.256429E+00 O -0.355401E+00 0.476226E+00 0.132157E+00 O 0.412456E+00 -0.167887E+00 0.393651E+00 O 0.367686E+00 0.533830E+00 -0.183960E+00 O -0.593205E+00 0.220604E+00 -0.148118E+00 O -0.270981E+00 0.266433E+00 0.740610E-01 O 0.335051E+00 0.551425E+00 0.287191E+00 O 0.629960E+00 0.208389E-01 0.537025E-01 O 0.357870E+00 0.104140E+00 0.458785E+00 O -0.150972E+00 0.587143E+00 -0.713343E-02 O 0.251573E+00 0.888329E+00 0.380714E+00 O -0.574585E+00 0.259007E+00 0.224673E+00 O -0.195860E+00 -0.480069E+00 0.625587E+00 O 0.331511E-01 0.300229E+00 -0.846328E-01 O -0.559959E+00 0.163175E+00 0.287389E+00 O -0.289881E+00 -0.324099E+00 -0.395036E+00 O -0.183740E-01 0.618769E+00 0.259957E+00 O -0.122737E+00 0.433754E+00 0.574439E+00 O -0.489570E+00 -0.118690E+00 -0.259696E+00 O -0.384035E+00 0.425928E+00 0.571233E+00 O -0.623361E+00 0.155011E+00 -0.257016E+00 O 0.274462E+00 0.106180E+00 -0.585206E+00 O 0.696575E+00 0.184461E-01 -0.134671E+00 O -0.114707E+00 -0.150919E+00 -0.728115E+00 O -0.528292E+00 0.455861E-01 0.235393E+00 O -0.161146E+00 -0.508519E+00 0.445203E+00 O -0.641259E+00 -0.770894E-01 0.338378E+00 O 0.695683E+00 -0.503288E+00 0.120636E+00 O -0.391954E+00 -0.732237E+00 -0.391651E+00 O -0.344640E+00 0.267423E+00 0.100519E+00 O -0.364992E+00 0.682169E+00 -0.559454E-01 O -0.410845E-01 0.893227E-01 -0.606371E+00 O 0.257753E+00 0.302765E+00 0.526036E+00 O -0.174353E+00 0.510684E+00 0.138500E+00 O 0.468745E+00 -0.108697E+00 0.248543E+00 O 0.243445E+00 0.471172E+00 -0.154903E+00 O -0.680811E+00 0.240646E-02 -0.402602E-01 O -0.542637E+00 -0.109578E+00 0.145329E+00 O 0.332194E+00 0.548801E+00 0.197562E+00 O 0.634141E+00 -0.113043E+00 -0.111297E-01 O 0.435878E+00 0.524641E+00 0.844044E+00 H 0.197129E+00 -0.252745E+00 -0.369274E+00 H -0.137285E+00 -0.282185E+00 0.361572E+00 H -0.473912E+00 0.303490E+00 -0.370163E+00 H -0.309268E+00 -0.338603E+00 0.234701E+00 H 0.307236E+00 -0.216575E+00 -0.343395E+00 H 0.366083E+00 -0.429741E+00 0.130797E+00 H 0.306753E+00 0.245561E+00 -0.314776E+00 H 0.831931E-01 0.540154E+00 -0.259655E+00 H 0.500996E-01 -0.545139E+00 -0.122650E+00 H -0.256770E+00 0.999177E-01 0.486284E+00 H -0.790400E-01 0.414362E+00 0.184875E+00 H 0.850302E-01 -0.218039E+00 -0.377115E+00 H -0.135946E+00 0.310968E+00 0.456570E+00 H 0.321083E+00 -0.197182E+00 -0.218380E+00 H -0.406822E+00 -0.304958E+00 -0.539287E-01 H -0.211964E+00 -0.346145E+00 -0.256474E+00 H 0.557414E+00 0.123240E+00 -0.211348E+00 H 0.145622E+00 -0.297981E+00 0.257211E+00 H 0.325032E+00 0.354830E+00 -0.699972E-01 H 0.591089E+00 -0.967546E-01 -0.532221E-01 H -0.243502E+00 -0.282680E+00 -0.317859E+00 H 0.410671E+00 -0.233546E+00 -0.327178E+00 H 0.177340E+00 0.644457E-01 0.514497E+00 H 0.280921E+00 -0.418586E+00 0.204247E+00 H -0.273048E+00 0.251835E+00 0.440741E+00 H -0.260168E-01 -0.313469E+00 -0.343863E+00 H -0.465795E+00 -0.344547E+00 0.112654E+00 H -0.250231E+00 0.471044E+00 0.217105E+00 H 0.310453E+00 -0.387928E+00 0.266960E+00 H 0.314859E+00 0.256624E+00 -0.401286E+00 H 0.465677E+00 0.253268E+00 -0.878340E-01 H 0.374932E+00 0.289823E+00 0.281687E+00 H 0.256666E+00 -0.216613E+00 -0.452674E+00 H -0.468817E+00 -0.542995E-01 -0.375367E-01 H 0.140153E+00 0.414207E+00 -0.525833E-01 H -0.285574E+00 0.525445E+00 -0.157227E+00 H 0.482894E+00 0.210310E+00 0.338630E+00 H 0.178922E+00 0.232274E+00 -0.381140E+00 H 0.187819E+00 -0.410425E+00 -0.375453E-01 H 0.410703E+00 0.230547E+00 0.102810E+00 H 0.276902E+00 -0.812059E-01 0.252125E+00 H -0.908342E-01 -0.324352E+00 -0.279450E+00 H -0.310569E+00 -0.240286E+00 0.263724E+00 H 0.238857E+00 0.171606E+00 0.292049E+00 H -0.500799E+00 0.107114E+00 -0.113447E+00 H 0.106532E+00 -0.524165E+00 -0.233557E-01 H 0.541935E+00 -0.512093E-01 0.622837E-01 H 0.383013E+00 -0.178830E+00 0.332397E+00 H -0.140899E+00 0.881189E-01 -0.575709E+00 H -0.450638E+00 -0.107038E+00 0.183938E+00 H -0.360369E+00 -0.135771E+00 0.366798E+00 H 0.525362E-01 -0.544143E+00 -0.212375E+00 H 0.251784E-01 -0.266264E+00 0.442373E+00 H 0.525283E+00 0.234239E-01 -0.233228E+00 H 0.251306E+00 -0.349408E+00 0.133759E+00 H 0.249935E+00 0.150241E+00 -0.464973E+00 H -0.101235E+00 -0.325822E+00 -0.423192E+00 H -0.355860E+00 -0.432551E+00 0.108147E+00 H 0.172034E+00 -0.744226E-01 -0.432777E+00 H -0.518070E+00 -0.169988E+00 0.150564E+00 H -0.847502E-01 0.109882E+00 -0.435058E+00 H 0.368327E+00 -0.157343E+00 0.397592E+00 H 0.106232E+00 -0.282477E+00 -0.211204E+00 H -0.674104E+00 0.126644E-01 -0.509128E-01 H 0.166615E+00 -0.226883E+00 -0.422676E+00 H -0.906233E-01 -0.301241E+00 0.366336E+00 H -0.491545E+00 0.272245E+00 -0.359187E+00 H -0.338538E+00 -0.367246E+00 0.245060E+00 H 0.326387E+00 -0.187444E+00 -0.382836E+00 H 0.360230E+00 -0.500662E+00 0.917582E-01 H 0.312915E+00 0.294120E+00 -0.311500E+00 H 0.763123E-01 0.550818E+00 -0.255649E+00 H 0.301085E-01 -0.508644E+00 -0.826096E-01 H -0.242356E+00 0.604584E-01 0.420242E+00 H -0.908152E-01 0.421874E+00 0.176737E+00 H 0.689326E-01 -0.233708E+00 -0.403799E+00 H -0.121595E+00 0.341783E+00 0.510217E+00 H 0.410852E+00 -0.157639E+00 -0.253388E+00 H -0.373299E+00 -0.280445E+00 -0.751611E-01 H -0.210410E+00 -0.360740E+00 -0.309562E+00 H 0.543275E+00 0.148920E+00 -0.214002E+00 H 0.158444E+00 -0.304912E+00 0.277818E+00 H 0.303865E+00 0.329267E+00 -0.681934E-01 H 0.565375E+00 -0.152036E+00 -0.955653E-01 H -0.247065E+00 -0.301824E+00 -0.289117E+00 H 0.390124E+00 -0.279308E+00 -0.299006E+00 H 0.200945E+00 0.470616E-01 0.517824E+00 H 0.336785E+00 -0.373578E+00 0.215311E+00 H -0.270470E+00 0.233384E+00 0.436437E+00 H -0.470699E-01 -0.298273E+00 -0.340220E+00 H -0.519987E+00 -0.295923E+00 0.978792E-01 H -0.260132E+00 0.379640E+00 0.190491E+00 H 0.283333E+00 -0.398019E+00 0.256164E+00 H 0.317108E+00 0.247904E+00 -0.383557E+00 H 0.468163E+00 0.274060E+00 -0.632351E-01 H 0.380296E+00 0.281778E+00 0.283668E+00 H 0.255124E+00 -0.174901E+00 -0.492290E+00 H -0.539324E+00 -0.394658E-01 -0.374155E-01 H 0.169048E+00 0.408137E+00 -0.100185E+00 H -0.274287E+00 0.524933E+00 -0.193372E+00 H 0.503540E+00 0.206696E+00 0.342786E+00 H 0.168843E+00 0.208204E+00 -0.360727E+00 H 0.179208E+00 -0.380399E+00 -0.442863E-01 H 0.419102E+00 0.230792E+00 0.156845E+00 H 0.247939E+00 -0.856097E-01 0.243657E+00 H -0.475550E-01 -0.313928E+00 -0.290808E+00 H -0.305269E+00 -0.233672E+00 0.259872E+00 H 0.230707E+00 0.145966E+00 0.251997E+00 H -0.436851E+00 0.438302E-01 -0.764412E-01 H 0.129999E+00 -0.469186E+00 -0.222130E-02 H 0.551111E+00 -0.944180E-01 0.308563E-01 H 0.390765E+00 -0.173389E+00 0.324456E+00 H -0.111980E+00 0.114643E+00 -0.501728E+00 H -0.408891E+00 -0.147022E+00 0.149749E+00 H -0.331319E+00 -0.108544E+00 0.315202E+00 H 0.434630E-01 -0.497812E+00 -0.195882E+00 H 0.503971E-01 -0.227570E+00 0.449018E+00 H 0.518288E+00 0.533729E-02 -0.215367E+00 H 0.296584E+00 -0.309888E+00 0.160921E+00 H 0.271049E+00 0.182046E+00 -0.456919E+00 H -0.982405E-01 -0.321803E+00 -0.429796E+00 H -0.413126E+00 -0.391762E+00 0.808708E-01 H 0.183314E+00 -0.663447E-01 -0.397648E+00 H -0.467413E+00 -0.234053E+00 0.157174E+00 H -0.410170E-01 0.141391E+00 -0.438199E+00 H 0.370666E+00 -0.162985E+00 0.380254E+00 H 0.143584E+00 -0.288890E+00 -0.227149E+00 H -0.663487E+00 0.405688E-01 0.502932E-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 69.44897 0.0 0.0 -524.48735 -524.48735 -524.48735 -455.03838 0.0000 0.0000 0.0000 0.0000 Averaged Physical Quantities accomulated this run ekinc : 204.06362 204.06362 (AU) ekin : 1987.81606 1987.81606 (AU) epot : -1139.44233 -1139.44233 (AU) total energy : 933.65811 933.65811 (AU) temperature : 0.00000 0.00000 (K ) enthalpy : 933.65811 933.65811 (AU) econs : 933.65811 933.65811 (AU) pressure : 5460.67850 5460.67850 (Gpa) volume : 12973.77925 12973.77925 (AU) initialize : 349.67s CPU main_loop : 2072.81s CPU ( 10 calls, 207.281 s avg) formf : 1.52s CPU rhoofr : 629.65s CPU ( 11 calls, 57.241 s avg) vofrho : 109.78s CPU ( 11 calls, 9.980 s avg) dforce : 1264.34s CPU ( 1408 calls, 0.898 s avg) calphi : 6.17s CPU ( 11 calls, 0.561 s avg) ortho : 227.84s CPU ( 11 calls, 20.713 s avg) ortho_iter : 3.08s CPU ( 11 calls, 0.280 s avg) rhoset : 57.92s CPU ( 11 calls, 5.265 s avg) updatc : 49.24s CPU ( 11 calls, 4.476 s avg) gram : 105.86s CPU prefor : 0.05s CPU strucf : 9.04s CPU nlsm1 : 18.92s CPU ( 11 calls, 1.720 s avg) nlsm2 : 10.65s CPU ( 2 calls, 5.325 s avg) fft : 50.36s CPU ( 88 calls, 0.572 s avg) fftw : 1530.49s CPU ( 4224 calls, 0.362 s avg) rsg : 1.57s CPU ( 11 calls, 0.143 s avg) CP : 40m30.56s CPU time, 42m42.04s wall time This run was terminated on: 5: 9:57 21Dec2007 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=