mirror of https://gitlab.com/QEF/q-e.git
1418 lines
63 KiB
Plaintext
1418 lines
63 KiB
Plaintext
=------------------------------------------------------------------------------=
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CP: variable-cell Car-Parrinello molecular dynamics
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using norm-conserving and ultrasoft Vanderbilt pseudopotentials
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Version: 4.0 - Mon Oct 8 02:36:14 CEST 2007
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Authors: Alfredo Pasquarello, Kari Laasonen, Andrea Trave, Roberto Car,
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Paolo Giannozzi, Nicola Marzari, Carlo Cavazzoni, Guido Chiarotti,
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Sandro Scandolo, Paolo Focher, Gerardo Ballabio, and others
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=------------------------------------------------------------------------------=
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This run was started on: 4:27:15 21Dec2007
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Serial Build
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Job Title: Water 64 molecules
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Atomic Pseudopotentials Parameters
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----------------------------------
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Reading pseudopotential for specie # 1 from file :
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/home/giannozz/espresso/pseudo/O.BLYP.UPF
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file type is 20: UPF
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Type is NC and NONLOCAL.
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Local component is ..... : 1
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Non local components are : 0
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Pseudo charge : 6.000
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Pseudopotentials Grid : Channels = 2, Mesh = 631
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point radius vloc ( vnl - vloc )
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1 0.781250E-03 -0.253772E+02 0.392686E-02
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157 0.116993E-01 -0.239772E+02 0.588100E-01
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315 0.181383E+00 -0.201489E+02 0.915268E+00
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631 0.435987E+02 -0.137619E+00 0.000000E+00
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Atomic wavefunction Grid : Channels = 2, Mesh = 631
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Channels occupation number : 2.0000 4.0000
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point radius wavefunction
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1 0.781250E-03 0.255544E-03 0.103901E-05
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157 0.116993E-01 0.382712E-02 0.232913E-03
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315 0.181383E+00 0.605741E-01 0.510268E-01
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631 0.435987E+02 0.000000E+00 0.000000E+00
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Warning XC functionals forced to be: BLYP
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Reading pseudopotential for specie # 2 from file :
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/home/giannozz/espresso/pseudo/H.fpmd.UPF
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file type is 20: UPF
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Type is NC and LOCAL.
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Local component is ..... : 0
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Pseudo charge : 1.000
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Pseudopotentials Grid : Channels = 1, Mesh = 809
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point radius vloc ( vnl - vloc )
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1 0.112299E-02 -0.647505E+01
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202 0.170886E+00 -0.525294E+01
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404 0.266620E+02 -0.375065E-01
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809 0.665464E+06 -0.150271E-05
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Atomic wavefunction Grid : Channels = 1, Mesh = 809
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Channels occupation number : 1.0000
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point radius wavefunction
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1 0.112299E-02 0.000000E+00
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202 0.170886E+00 0.000000E+00
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404 0.266620E+02 0.000000E+00
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809 0.665464E+06 0.000000E+00
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Warning XC functionals forced to be: BLYP
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Main Simulation Parameters (from input)
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---------------------------------------
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Restart Mode = -1 from_scratch
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Number of MD Steps = 10
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Print out every 10 MD Steps
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Reads from unit = 50
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Writes to unit = -1
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MD Simulation time step = 5.00
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Electronic fictitious mass (emass) = 400.00
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emass cut-off = 2.50
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Simulation Cell Parameters (from input)
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external pressure = 0.00 [GPa]
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wmass (read from input) = 70000.00 [AU]
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ibrav = 14
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alat = 18.65000000
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a1 = 18.65000000 0.00000000 0.00000000
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a2 = 0.00000000 18.65000000 0.00000000
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a3 = 0.00000000 0.00000000 37.30000000
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b1 = 0.05361930 0.00000000 0.00000000
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b2 = 0.00000000 0.05361930 0.00000000
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b3 = 0.00000000 0.00000000 0.02680965
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omega = 12973.77925000
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Energy Cut-offs
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---------------
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Ecutwfc = 70.0 Ry, Ecutrho = 280.0 Ry, Ecuts = 280.0 Ry
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Gcutwfc = 24.8 , Gcutrho = 49.7 Gcuts = 49.7
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modified kinetic energy functional, with parameters:
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ecutz = 68.0000 ecsig = 8.0000 ecfix = 68.00
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NOTA BENE: refg, mmx = 0.050000 6720
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Eigenvalues calculated without the kinetic term contribution
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Orthog. with lagrange multipliers : eps = 0.50E-07, max = 15
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Electron dynamics with steepest descent
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Electron dynamics : the temperature is not controlled
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initial random displacement of el. coordinates with amplitude= 0.020000
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Electronic states
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-----------------
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Number of Electron = 512, of States = 256
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Occupation numbers :
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00
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Exchange and correlations functionals
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-------------------------------------
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Using Local Density Approximation with
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Exchange functional: SLATER
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Correlation functional: LEE, YANG, AND PARR
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Using Generalized Gradient Corrections with
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Exchange functional: BECKE
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Correlation functional: PERDEW AND WANG
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Exchange-correlation = BLYP (1313)
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Ions Simulation Parameters
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--------------------------
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Ions are not allowed to move
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Ionic position (from input)
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sorted by specie, and converted to real a.u. coordinates
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Species 1 atoms = 64 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 0.80 (a.u.)
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6.232830 7.195170 3.174230
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12.460065 1.439780 1.857540
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9.127310 5.132480 18.023360
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15.617510 0.307725 16.568660
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7.765860 2.622190 10.022510
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17.158000 5.121290 13.950200
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17.340770 12.605535 1.018290
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9.692405 10.766645 4.606550
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15.764845 4.304420 4.718450
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13.204200 8.414880 2.055230
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11.743905 12.568235 8.761770
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12.847985 8.258220 15.106500
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17.294145 16.522035 5.125020
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13.539900 17.851780 8.418610
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17.790235 11.743905 11.756960
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1.182410 7.827405 4.972090
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0.164120 2.627785 9.459280
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14.998330 8.159375 9.216830
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13.019565 3.530445 10.880410
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5.423420 9.694270 9.761410
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3.422275 7.405915 14.561920
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4.569250 3.774760 6.479010
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5.710630 2.935510 14.908810
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8.327225 15.645485 4.028400
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3.601315 10.701370 0.089520
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3.504335 18.025225 3.543500
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1.633740 12.433955 7.616660
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4.918005 13.942740 14.696200
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9.703595 11.803585 13.454110
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6.926610 16.342995 9.138500
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14.761475 15.460850 13.155710
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2.678140 18.461635 17.337040
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6.232830 7.195170 21.824230
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12.460065 1.439780 20.507540
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9.127310 5.132480 36.673360
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15.617510 0.307725 35.218660
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7.765860 2.622190 28.672510
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17.158000 5.121290 32.600200
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17.340770 12.605535 19.668290
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9.692405 10.766645 23.256550
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15.764845 4.304420 23.368450
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13.204200 8.414880 20.705230
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11.743905 12.568235 27.411770
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12.847985 8.258220 33.756500
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17.294145 16.522035 23.775020
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13.539900 17.851780 27.068610
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17.790235 11.743905 30.406960
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1.182410 7.827405 23.622090
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0.164120 2.627785 28.109280
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14.998330 8.159375 27.866830
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13.019565 3.530445 29.530410
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5.423420 9.694270 28.411410
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3.422275 7.405915 33.211920
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4.569250 3.774760 25.129010
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5.710630 2.935510 33.558810
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8.327225 15.645485 22.678400
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3.601315 10.701370 18.739520
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3.504335 18.025225 22.193500
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1.633740 12.433955 26.266660
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4.918005 13.942740 33.346200
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9.703595 11.803585 32.104110
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6.926610 16.342995 27.788500
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14.761475 15.460850 31.805710
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2.678140 18.461635 35.987040
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Species 2 atoms = 128 mass = 1837.29 (a.u.), 1.01 (amu) rcmax = 0.50 (a.u.)
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6.978830 6.266400 1.730720
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5.874750 6.016490 4.610280
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17.540325 3.364460 8.422340
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11.305630 0.160390 2.558780
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13.485815 0.660210 0.492360
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10.182900 3.733730 18.433660
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10.261230 6.096685 16.840950
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15.921505 1.956385 15.815200
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7.928115 0.805680 9.716650
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6.941530 2.877695 11.701010
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13.131465 0.906390 9.157150
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17.489970 4.086215 12.346300
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16.939795 13.687235 2.450610
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11.078100 10.076595 3.577070
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8.230245 9.586100 4.296960
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14.873375 3.026895 3.614370
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17.439615 4.643850 4.047050
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13.978175 7.075810 3.289860
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14.489185 9.811765 1.768020
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13.506330 12.100120 8.418610
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10.839380 11.480940 7.519680
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14.192650 7.443215 14.147890
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13.526845 8.483885 16.807380
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18.286325 15.140070 5.889670
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16.363510 17.221410 6.542420
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15.416090 17.590680 15.266890
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12.008735 16.885710 8.687170
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16.969635 13.207930 12.570100
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2.137290 6.480875 5.837450
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2.195105 8.564080 3.610640
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1.835160 3.476360 9.213100
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16.285180 9.144095 10.130680
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15.789090 7.547655 7.653960
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11.158295 3.448385 10.738670
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13.530575 5.345090 10.477570
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4.602820 11.208650 9.228020
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6.816575 10.279880 10.753590
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4.136570 8.351470 13.025160
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4.237280 5.645355 14.427640
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0.165985 5.915780 14.453750
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5.979190 3.274940 7.694990
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4.304420 2.331250 5.222000
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4.513300 1.915355 15.945750
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6.997480 3.660995 16.229230
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6.484605 15.962535 3.543500
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8.836370 13.834570 3.920230
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0.553905 12.357490 1.126460
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4.975820 9.996400 1.119000
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3.153715 18.431795 1.786670
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1.775480 17.489970 4.173870
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0.300265 12.100120 8.892320
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1.753100 10.703235 6.956450
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5.087720 13.045675 16.341130
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6.622615 13.948335 14.021070
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10.839380 10.399240 14.136700
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10.453325 12.340705 11.842750
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3.246965 9.584235 17.314660
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5.643490 15.028170 9.481660
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7.584955 15.988645 7.348100
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13.129600 14.854725 13.737590
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14.390340 16.053920 11.372770
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0.276020 11.270195 13.174360
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3.420410 16.993880 16.154630
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0.917580 18.452310 17.169190
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6.978830 6.266400 20.380720
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5.874750 6.016490 23.260280
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17.540325 3.364460 27.072340
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11.305630 0.160390 21.208780
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13.485815 0.660210 19.142360
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10.182900 3.733730 37.083660
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10.261230 6.096685 35.490950
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15.921505 1.956385 34.465200
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7.928115 0.805680 28.366650
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6.941530 2.877695 30.351010
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13.131465 0.906390 27.807150
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17.489970 4.086215 30.996300
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16.939795 13.687235 21.100610
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11.078100 10.076595 22.227070
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8.230245 9.586100 22.946960
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14.873375 3.026895 22.264370
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17.439615 4.643850 22.697050
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13.978175 7.075810 21.939860
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14.489185 9.811765 20.418020
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13.506330 12.100120 27.068610
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10.839380 11.480940 26.169680
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14.192650 7.443215 32.797890
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13.526845 8.483885 35.457380
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18.286325 15.140070 24.539670
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16.363510 17.221410 25.192420
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15.416090 17.590680 33.916890
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12.008735 16.885710 27.337170
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16.969635 13.207930 31.220100
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2.137290 6.480875 24.487450
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2.195105 8.564080 22.260640
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1.835160 3.476360 27.863100
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16.285180 9.144095 28.780680
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15.789090 7.547655 26.303960
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11.158295 3.448385 29.388670
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13.530575 5.345090 29.127570
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4.602820 11.208650 27.878020
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6.816575 10.279880 29.403590
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4.136570 8.351470 31.675160
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4.237280 5.645355 33.077640
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0.165985 5.915780 33.103750
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5.979190 3.274940 26.344990
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4.304420 2.331250 23.872000
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4.513300 1.915355 34.595750
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6.997480 3.660995 34.879230
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6.484605 15.962535 22.193500
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8.836370 13.834570 22.570230
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0.553905 12.357490 19.776460
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4.975820 9.996400 19.769000
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3.153715 18.431795 20.436670
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1.775480 17.489970 22.823870
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0.300265 12.100120 27.542320
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1.753100 10.703235 25.606450
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5.087720 13.045675 34.991130
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6.622615 13.948335 32.671070
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10.839380 10.399240 32.786700
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10.453325 12.340705 30.492750
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3.246965 9.584235 35.964660
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5.643490 15.028170 28.131660
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7.584955 15.988645 25.998100
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13.129600 14.854725 32.387590
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14.390340 16.053920 30.022770
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0.276020 11.270195 31.824360
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3.420410 16.993880 34.804630
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0.917580 18.452310 35.819190
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Ionic position read from input file
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Cell Dynamics Parameters (from STDIN)
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-------------------------------------
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internal stress tensor calculated
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Starting cell generated from CELLDM
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Constant VOLUME Molecular dynamics
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cell parameters are not allowed to move
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Potentials Parameters
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---------------------
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Ewald sum over 3*3*3 cells
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Verbosity: iprsta = 1
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Simulation dimensions initialization
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------------------------------------
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unit vectors of full simulation cell
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in real space: in reciprocal space (units 2pi/alat):
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1 18.6500 0.0000 0.0000 1.0000 0.0000 0.0000
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2 0.0000 18.6500 0.0000 0.0000 1.0000 0.0000
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3 0.0000 0.0000 37.3000 0.0000 0.0000 0.5000
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Stick Mesh
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----------
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nst = 3881, nstw = 967, nsts = 3881
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PEs n.st n.stw n.sts n.g n.gw n.gs
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1 7761 1933 7761 1026143 128263 1026143
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0 7761 1933 7761 1026143 128263 1026143
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Real Mesh
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---------
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Global Dimensions Local Dimensions Processor Grid
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.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
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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
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|
H 0.276020E+00 0.112702E+02 0.318244E+02
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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
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
|
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
|
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
|
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H 0.000000E+00 0.000000E+00 0.000000E+00
|
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
|
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H 0.000000E+00 0.000000E+00 0.000000E+00
|
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
|
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H 0.000000E+00 0.000000E+00 0.000000E+00
|
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H 0.000000E+00 0.000000E+00 0.000000E+00
|
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H 0.000000E+00 0.000000E+00 0.000000E+00
|
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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
|
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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
|
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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
|
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H 0.000000E+00 0.000000E+00 0.000000E+00
|
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H 0.000000E+00 0.000000E+00 0.000000E+00
|
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H 0.000000E+00 0.000000E+00 0.000000E+00
|
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H 0.000000E+00 0.000000E+00 0.000000E+00
|
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H 0.000000E+00 0.000000E+00 0.000000E+00
|
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H 0.000000E+00 0.000000E+00 0.000000E+00
|
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H 0.000000E+00 0.000000E+00 0.000000E+00
|
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H 0.000000E+00 0.000000E+00 0.000000E+00
|
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
|
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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.
|
|
=------------------------------------------------------------------------------=
|