mirror of https://gitlab.com/QEF/q-e.git
759 lines
33 KiB
Plaintext
759 lines
33 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 Apr 28 15:32:33 CEST 2008
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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: 16:34:51 28Apr2008
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Serial Build
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Warning: card &CELL ignored
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Warning: card CELL_DYNAMICS = 'NONE', ignored
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Warning: card / ignored
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Job Title: MD Simulation
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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.pz-rrkjus.UPF
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file type is 20: UPF
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Reading pseudopotential for specie # 2 from file :
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/home/giannozz/espresso/pseudo/Mg.pz-n-vbc.UPF
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file type is 20: UPF
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Main Simulation Parameters (from input)
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---------------------------------------
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Restart Mode = 1 restart
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Number of MD Steps = 20
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Print out every 100 MD Steps
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Reads from unit = 50
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Writes to unit = 50
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MD Simulation time step = 10.00
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Electronic fictitious mass (emass) = 250.00
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emass cut-off = 3.00
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Simulation Cell Parameters (from input)
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external pressure = 0.00 [GPa]
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wmass (calculated) = 8865.47 [AU]
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ibrav = 1
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alat = 15.91200000
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a1 = 15.91200000 0.00000000 0.00000000
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a2 = 0.00000000 15.91200000 0.00000000
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a3 = 0.00000000 0.00000000 15.91200000
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b1 = 0.06284565 0.00000000 0.00000000
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b2 = 0.00000000 0.06284565 0.00000000
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b3 = 0.00000000 0.00000000 0.06284565
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omega = 4028.78703053
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Energy Cut-offs
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---------------
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Ecutwfc = 20.0 Ry, Ecutrho = 160.0 Ry, Ecuts = 80.0 Ry
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Gcutwfc = 11.3 , Gcutrho = 32.0 Gcuts = 22.7
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NOTA BENE: refg, mmx = 0.050000 3840
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Eigenvalues calculated without the kinetic term contribution
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Orthog. with lagrange multipliers : eps = 0.10E-07, max = 30
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verlet algorithm for electron dynamics
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with friction frice = 0.0500 , grease = 1.0000
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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 = 256, of States = 128
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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
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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: PERDEW AND ZUNGER
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Exchange-correlation = SLA PZ NOGX NOGC (1100)
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Ions Simulation Parameters
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--------------------------
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Ions are allowed to move
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Ions dynamics with newton equations
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the temperature is computed for 192 degrees of freedom
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ion dynamics with fricp = 0.0000 and greasp = 1.0000
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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 = 32 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.50 (a.u.)
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0.066300 0.066300 4.044300
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4.044300 4.044300 4.044300
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4.044300 0.066300 8.022300
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0.066300 4.044300 8.022300
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0.066300 0.066300 12.000300
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4.044300 4.044300 12.000300
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4.044300 0.066300 15.978300
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0.066300 4.044300 15.978300
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0.066300 8.022300 4.044300
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4.044300 12.000300 4.044300
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4.044300 8.022300 8.022300
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0.066300 12.000300 8.022300
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0.066300 8.022300 12.000300
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4.044300 12.000300 12.000300
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4.044300 8.022300 15.978300
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0.066300 12.000300 15.978300
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8.022300 0.066300 4.044300
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12.000300 4.044300 4.044300
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12.000300 0.066300 8.022300
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8.022300 4.044300 8.022300
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8.022300 0.066300 12.000300
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12.000300 4.044300 12.000300
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12.000300 0.066300 15.978300
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8.022300 4.044300 15.978300
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8.022300 8.022300 4.044300
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12.000300 12.000300 4.044300
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12.000300 8.022300 8.022300
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8.022300 12.000300 8.022300
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8.022300 8.022300 12.000300
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12.000300 12.000300 12.000300
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12.000300 8.022300 15.978300
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8.022300 12.000300 15.978300
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Species 2 atoms = 32 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.50 (a.u.)
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0.066300 0.066300 0.066300
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4.044300 4.044300 0.066300
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4.044300 0.066300 4.044300
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0.066300 4.044300 4.044300
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0.066300 0.066300 8.022300
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4.044300 4.044300 8.022300
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4.044300 0.066300 12.000300
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0.066300 4.044300 12.000300
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0.066300 8.022300 0.066300
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4.044300 12.000300 0.066300
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4.044300 8.022300 4.044300
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0.066300 12.000300 4.044300
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0.066300 8.022300 8.022300
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4.044300 12.000300 8.022300
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4.044300 8.022300 12.000300
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0.066300 12.000300 12.000300
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8.022300 0.066300 0.066300
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12.000300 4.044300 0.066300
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12.000300 0.066300 4.044300
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8.022300 4.044300 4.044300
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8.022300 0.066300 8.022300
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12.000300 4.044300 8.022300
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12.000300 0.066300 12.000300
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8.022300 4.044300 12.000300
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8.022300 8.022300 0.066300
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12.000300 12.000300 0.066300
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12.000300 8.022300 4.044300
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8.022300 12.000300 4.044300
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8.022300 8.022300 8.022300
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12.000300 12.000300 8.022300
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12.000300 8.022300 12.000300
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8.022300 12.000300 12.000300
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Ionic position will be re-read from restart file
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All atoms are allowed to move
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Ionic temperature is not controlled
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Cell Dynamics Parameters (from STDIN)
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-------------------------------------
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Starting cell generated from CELLDM
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Cell parameters will be re-read from restart file
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Constant VOLUME Molecular dynamics
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cell parameters are not allowed to move
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=====================================
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| BERRY PHASE ELECTRIC FIELD 1
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=====================================
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| direction = 3
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| intensity = 0.00100 a.u.
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=====================================
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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 15.9120 0.0000 0.0000 1.0000 0.0000 0.0000
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2 0.0000 15.9120 0.0000 0.0000 1.0000 0.0000
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3 0.0000 0.0000 15.9120 0.0000 0.0000 1.0000
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Stick Mesh
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----------
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nst = 1617, nstw = 203, nsts = 805
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PEs n.st n.stw n.sts n.g n.gw n.gs
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1 3233 405 1609 137929 6043 48693
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0 3233 405 1609 137929 6043 48693
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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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72 72 72 72 72 72 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
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Local number of cell to store the grid ( nnrx ) = 373248
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Number of x-y planes for each processors:
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nr3l = 72
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Smooth 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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45 45 45 45 45 45 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 45 45 45
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Local number of cell to store the grid ( nnrx ) = 91125
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Number of x-y planes for each processors:
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nr3sl = 45
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Small Box 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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30 30 30 30 30 30 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 30 30 30
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Local number of cell to store the grid ( nnrx ) = 27000
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unit vectors of box grid cell
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in real space: in reciprocal space:
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6.6300 0.0000 0.0000 1.0000 0.0000 0.0000
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0.0000 6.6300 0.0000 0.0000 1.0000 0.0000
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0.0000 0.0000 6.6300 0.0000 0.0000 1.0000
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Reciprocal Space Mesh
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---------------------
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Large Mesh
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PE Global(ngmt) Local(ngm) MaxLocal(ngmx)
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1 68965 68965 68965
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Smooth Mesh
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PE Global(ngst) Local(ngs) MaxLocal(ngsx)
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1 24347 24347 24347
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Wave function Mesh
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PE Global(ngwt) Local(ngw) MaxLocal(ngwx)
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1 3022 3022 3022
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Small box Mesh
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ngb = 4970 not distributed to processors
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System geometry initialization
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------------------------------
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Scaled positions from standard input
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O 0.416667E-02 0.416667E-02 0.254167E+00
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O 0.254167E+00 0.254167E+00 0.254167E+00
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O 0.254167E+00 0.416667E-02 0.504167E+00
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O 0.416667E-02 0.254167E+00 0.504167E+00
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O 0.416667E-02 0.416667E-02 0.754167E+00
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O 0.254167E+00 0.254167E+00 0.754167E+00
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O 0.254167E+00 0.416667E-02 0.100417E+01
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O 0.416667E-02 0.254167E+00 0.100417E+01
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O 0.416667E-02 0.504167E+00 0.254167E+00
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O 0.254167E+00 0.754167E+00 0.254167E+00
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O 0.254167E+00 0.504167E+00 0.504167E+00
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O 0.416667E-02 0.754167E+00 0.504167E+00
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O 0.416667E-02 0.504167E+00 0.754167E+00
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O 0.254167E+00 0.754167E+00 0.754167E+00
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O 0.254167E+00 0.504167E+00 0.100417E+01
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O 0.416667E-02 0.754167E+00 0.100417E+01
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O 0.504167E+00 0.416667E-02 0.254167E+00
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O 0.754167E+00 0.254167E+00 0.254167E+00
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O 0.754167E+00 0.416667E-02 0.504167E+00
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O 0.504167E+00 0.254167E+00 0.504167E+00
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O 0.504167E+00 0.416667E-02 0.754167E+00
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O 0.754167E+00 0.254167E+00 0.754167E+00
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O 0.754167E+00 0.416667E-02 0.100417E+01
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O 0.504167E+00 0.254167E+00 0.100417E+01
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O 0.504167E+00 0.504167E+00 0.254167E+00
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O 0.754167E+00 0.754167E+00 0.254167E+00
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O 0.754167E+00 0.504167E+00 0.504167E+00
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O 0.504167E+00 0.754167E+00 0.504167E+00
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O 0.504167E+00 0.504167E+00 0.754167E+00
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O 0.754167E+00 0.754167E+00 0.754167E+00
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O 0.754167E+00 0.504167E+00 0.100417E+01
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O 0.504167E+00 0.754167E+00 0.100417E+01
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Mg 0.416667E-02 0.416667E-02 0.416667E-02
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Mg 0.254167E+00 0.254167E+00 0.416667E-02
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Mg 0.254167E+00 0.416667E-02 0.254167E+00
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Mg 0.416667E-02 0.254167E+00 0.254167E+00
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Mg 0.416667E-02 0.416667E-02 0.504167E+00
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Mg 0.254167E+00 0.254167E+00 0.504167E+00
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Mg 0.254167E+00 0.416667E-02 0.754167E+00
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Mg 0.416667E-02 0.254167E+00 0.754167E+00
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Mg 0.416667E-02 0.504167E+00 0.416667E-02
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Mg 0.254167E+00 0.754167E+00 0.416667E-02
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Mg 0.254167E+00 0.504167E+00 0.254167E+00
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Mg 0.416667E-02 0.754167E+00 0.254167E+00
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Mg 0.416667E-02 0.504167E+00 0.504167E+00
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Mg 0.254167E+00 0.754167E+00 0.504167E+00
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Mg 0.254167E+00 0.504167E+00 0.754167E+00
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Mg 0.416667E-02 0.754167E+00 0.754167E+00
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Mg 0.504167E+00 0.416667E-02 0.416667E-02
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Mg 0.754167E+00 0.254167E+00 0.416667E-02
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Mg 0.754167E+00 0.416667E-02 0.254167E+00
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Mg 0.504167E+00 0.254167E+00 0.254167E+00
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Mg 0.504167E+00 0.416667E-02 0.504167E+00
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Mg 0.754167E+00 0.254167E+00 0.504167E+00
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Mg 0.754167E+00 0.416667E-02 0.754167E+00
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Mg 0.504167E+00 0.254167E+00 0.754167E+00
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Mg 0.504167E+00 0.504167E+00 0.416667E-02
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Mg 0.754167E+00 0.754167E+00 0.416667E-02
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Mg 0.754167E+00 0.504167E+00 0.254167E+00
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Mg 0.504167E+00 0.754167E+00 0.254167E+00
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Mg 0.504167E+00 0.504167E+00 0.504167E+00
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Mg 0.754167E+00 0.754167E+00 0.504167E+00
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Mg 0.754167E+00 0.504167E+00 0.754167E+00
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Mg 0.504167E+00 0.754167E+00 0.754167E+00
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ibrav = 1 cell parameters
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15.91200 0.00000 0.00000
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0.00000 15.91200 0.00000
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0.00000 0.00000 15.91200
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Pseudopotentials initialization
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-------------------------------
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nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 4970 1
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865 3
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qqq
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-0.0987 0.4865 0.0000 0.0000
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0.4865 -2.1787 0.0000 0.0000
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0.0000 0.0000 0.2330 0.2950
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0.0000 0.0000 0.2950 0.3737
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Common initialization
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Specie: 1
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1 indv= 1 ang. mom= 0
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2 indv= 2 ang. mom= 0
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3 indv= 3 ang. mom= 1
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4 indv= 3 ang. mom= 1
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5 indv= 3 ang. mom= 1
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6 indv= 4 ang. mom= 1
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7 indv= 4 ang. mom= 1
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8 indv= 4 ang. mom= 1
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dion
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0.4817 -1.2813 0.0000 0.0000
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-1.2813 2.3075 0.0000 0.0000
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0.0000 0.0000 0.6338 0.8752
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0.0000 0.0000 0.8752 1.2039
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Specie: 2
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1 indv= 1 ang. mom= 0
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2 indv= 2 ang. mom= 1
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3 indv= 2 ang. mom= 1
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4 indv= 2 ang. mom= 1
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dion
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3.2181 0.0000
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0.0000 12.0575
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Short Legend and Physical Units in the Output
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---------------------------------------------
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NFI [int] - step index
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EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
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TEMPH [K] - Temperature of the fictitious cell dynamics
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TEMP [K] - Ionic temperature
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ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
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ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
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ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
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ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
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reading restart file: /mgo_50.save
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restart file read in 0.090 sec.
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nprint_nfi= -2
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nprint_nfi= 2
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formf: eself=1021.29224
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formf: vps(g=0)= -0.0002527 rhops(g=0)= -0.0014893
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formf: sum_g vps(g)= 1.0836538 sum_g rhops(g)= -4.2308845
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formf: vps(g=0)= 0.0012432 rhops(g=0)= -0.0004964
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formf: sum_g vps(g)= 1.6241241 sum_g rhops(g)= -1.4102948
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Delta V(G=0): 0.049906Ry, 1.358014eV
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Initial random displacement of el. coordinates
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Amplitude = 0.020000
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Initialize Berry phase electric field
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#not found, gtable: 405.000000000000
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#not found, gtabin: 405.000000000000
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nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
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3 ******** 0.0 27.4 -121.75353 -121.73721 -121.72888 332.36893 0.0000 0.0000 0.0000 0.0000
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Elct. dipole 1 15.262498 Ionic dipole 1 1.060800
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4 ******** 0.0 41.7 -532.22084 -532.20452 -532.19183 -247.84583 0.0000 0.0000 0.0000 0.0000
|
|
Elct. dipole 1 15.214072 Ionic dipole 1 1.105861
|
|
5 39.37112 0.0 4.3 -138.99908 -138.98291 -138.98161 -99.61050 0.0000 0.0000 0.0000 0.0000
|
|
Elct. dipole 1 15.057603 Ionic dipole 1 1.110277
|
|
6 ******** 0.0 19.3 -338.41362 -338.39716 -338.39129 41.84537 0.0000 0.0000 0.0000 0.0000
|
|
Elct. dipole 1 15.363748 Ionic dipole 1 1.092984
|
|
7 ******** 0.0 8.9 -484.96789 -484.95168 -484.94897 -361.73458 0.0000 0.0000 0.0000 0.0000
|
|
Elct. dipole 1 15.100734 Ionic dipole 1 1.100868
|
|
8 ******** 0.0 21.4 -221.10231 -221.08583 -221.07932 -120.96766 0.0000 0.0000 0.0000 0.0000
|
|
Elct. dipole 1 15.386663 Ionic dipole 1 1.099481
|
|
9 ******** 0.0 11.5 -463.67927 -463.66254 -463.65904 -191.43269 0.0000 0.0000 0.0000 0.0000
|
|
Elct. dipole 1 15.611830 Ionic dipole 1 1.110825
|
|
10 46.50437 0.0 13.2 -436.56730 -436.55098 -436.54696 -390.04260 0.0000 0.0000 0.0000 0.0000
|
|
Elct. dipole 1 15.223543 Ionic dipole 1 1.093967
|
|
11 ******** 0.0 9.3 -327.05866 -327.04220 -327.03936 -195.45104 0.0000 0.0000 0.0000 0.0000
|
|
Elct. dipole 1 15.423859 Ionic dipole 1 1.036924
|
|
12 ******** 0.0 17.3 -510.73047 -510.71403 -510.70876 -342.58784 0.0000 0.0000 0.0000 0.0000
|
|
Elct. dipole 1 15.444400 Ionic dipole 1 0.996913
|
|
13 29.07614 0.0 9.4 -419.77978 -419.76345 -419.76059 -390.68445 0.0000 0.0000 0.0000 0.0000
|
|
Elct. dipole 1 15.358016 Ionic dipole 1 0.979651
|
|
14 ******** 0.0 10.1 -417.88262 -417.86579 -417.86273 -289.11423 0.0000 0.0000 0.0000 0.0000
|
|
Elct. dipole 1 15.868829 Ionic dipole 1 0.960172
|
|
15 92.26172 0.0 9.3 -516.89817 -516.88144 -516.87860 -424.61688 0.0000 0.0000 0.0000 0.0000
|
|
Elct. dipole 1 15.819083 Ionic dipole 1 0.913716
|
|
16 34.60029 0.0 10.1 -431.93807 -431.92158 -431.91850 -397.31820 0.0000 0.0000 0.0000 0.0000
|
|
Elct. dipole 1 15.666908 Ionic dipole 1 0.829551
|
|
17 ******** 0.0 9.9 -477.49924 -477.48266 -477.47964 -373.22210 0.0000 0.0000 0.0000 0.0000
|
|
Elct. dipole 1 15.828772 Ionic dipole 1 0.755094
|
|
18 48.50876 0.0 6.1 -510.96635 -510.94983 -510.94796 -462.43921 0.0000 0.0000 0.0000 0.0000
|
|
Elct. dipole 1 15.813695 Ionic dipole 1 0.702685
|
|
19 41.06200 0.0 6.9 -458.62227 -458.63735 -458.63524 -417.57323 0.0000 0.0000 0.0000 0.0000
|
|
Elct. dipole 1 -15.724229 Ionic dipole 1 0.650587
|
|
20 74.14651 0.0 6.2 -509.38649 -509.40125 -509.39936 -435.25285 0.0000 0.0000 0.0000 0.0000
|
|
Elct. dipole 1 -15.342691 Ionic dipole 1 0.582394
|
|
21 28.02337 0.0 7.5 -507.03551 -507.05024 -507.04798 -479.02461 0.0000 0.0000 0.0000 0.0000
|
|
Elct. dipole 1 -15.219003 Ionic dipole 1 0.482692
|
|
|
|
* Physical Quantities at step: 22
|
|
|
|
|
|
|
|
total energy = -486.58027 Hartree a.u.
|
|
kinetic energy = 291.56641 Hartree a.u.
|
|
electrostatic energy = -728.32071 Hartree a.u.
|
|
esr = 0.00000 Hartree a.u.
|
|
eself = 1021.29224 Hartree a.u.
|
|
pseudopotential energy = -22.19572 Hartree a.u.
|
|
n-l pseudopotential energy = 105.27030 Hartree a.u.
|
|
exchange-correlation energy = -132.91518 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-14.61 -14.03 -13.98 -13.91 -13.89 -13.86 -13.81 -13.60 -13.57 -13.54
|
|
-13.52 -13.45 -13.44 -13.42 -13.39 -13.35 -13.34 -13.31 -13.29 -13.25
|
|
-13.23 -13.20 -13.12 -13.11 -13.03 -12.97 -12.96 -12.90 -12.86 -12.82
|
|
-12.75 -12.72 -0.42 -0.40 -0.35 -0.32 -0.02 0.02 0.10 0.49
|
|
0.51 0.53 0.56 0.56 0.60 0.61 0.65 0.65 0.67 0.71
|
|
0.77 0.93 0.99 1.00 1.03 1.05 1.08 1.10 1.12 1.15
|
|
1.17 1.18 1.19 1.43 1.48 1.53 1.54 1.57 1.63 1.85
|
|
1.88 1.92 1.95 1.98 1.99 2.01 2.03 2.06 2.10 2.11
|
|
2.16 2.18 2.24 2.26 2.29 2.31 2.36 2.50 2.52 2.54
|
|
2.57 2.58 2.63 3.00 3.02 3.04 3.09 3.11 3.11 3.12
|
|
3.15 3.18 3.20 3.22 3.23 3.26 3.27 3.29 3.31 3.33
|
|
3.34 3.36 3.38 3.39 3.41 3.41 3.42 3.43 3.46 3.47
|
|
3.48 3.49 3.54 3.56 3.58 3.86 3.89 3.91
|
|
|
|
Allocated memory (kb) = 102760
|
|
|
|
CELL_PARAMETERS
|
|
15.91200000 0.00000000 0.00000000
|
|
0.00000000 15.91200000 0.00000000
|
|
0.00000000 0.00000000 15.91200000
|
|
|
|
System Density [g/cm^3] : 0.1780
|
|
|
|
|
|
Center of mass square displacement (a.u.): 0.453232
|
|
|
|
ATOMIC_POSITIONS
|
|
Mg 0.660389E-01 0.256654E-01 0.624755E-01
|
|
Mg 0.404507E+01 0.406287E+01 0.616278E-01
|
|
Mg 0.403987E+01 0.990396E-01 0.403392E+01
|
|
Mg 0.838879E-01 0.405050E+01 0.405167E+01
|
|
Mg 0.915091E-01 0.754846E-01 0.802758E+01
|
|
Mg 0.407284E+01 0.405261E+01 0.804993E+01
|
|
Mg 0.402746E+01 0.501929E-01 0.120126E+02
|
|
Mg 0.636661E-01 0.406525E+01 0.119812E+02
|
|
Mg 0.741049E-01 0.801005E+01 0.645271E-01
|
|
Mg 0.406247E+01 0.120157E+02 0.630357E-01
|
|
Mg 0.407064E+01 0.802320E+01 0.404975E+01
|
|
Mg 0.545012E-01 0.120141E+02 0.405504E+01
|
|
Mg 0.865111E-01 0.801520E+01 0.803986E+01
|
|
Mg 0.405032E+01 0.119971E+02 0.801860E+01
|
|
Mg 0.401364E+01 0.803122E+01 0.119946E+02
|
|
Mg 0.657897E-01 0.120176E+02 0.120124E+02
|
|
Mg 0.803004E+01 0.521666E-01 0.934236E-01
|
|
Mg 0.119887E+02 0.406172E+01 0.748960E-01
|
|
Mg 0.119881E+02 0.776124E-01 0.403526E+01
|
|
Mg 0.800064E+01 0.404133E+01 0.406345E+01
|
|
Mg 0.801610E+01 0.492847E-01 0.802486E+01
|
|
Mg 0.119869E+02 0.404066E+01 0.801544E+01
|
|
Mg 0.119995E+02 0.779150E-01 0.120083E+02
|
|
Mg 0.801940E+01 0.404413E+01 0.119664E+02
|
|
Mg 0.801865E+01 0.801059E+01 0.732317E-01
|
|
Mg 0.120090E+02 0.120053E+02 0.850118E-01
|
|
Mg 0.119879E+02 0.802642E+01 0.407177E+01
|
|
Mg 0.802902E+01 0.120243E+02 0.406350E+01
|
|
Mg 0.800776E+01 0.803216E+01 0.801418E+01
|
|
Mg 0.119889E+02 0.120148E+02 0.803888E+01
|
|
Mg 0.119727E+02 0.802758E+01 0.120182E+02
|
|
Mg 0.802062E+01 0.119764E+02 0.120105E+02
|
|
O 0.624022E-01 0.485161E-01 0.402869E+01
|
|
O 0.404712E+01 0.404118E+01 0.402464E+01
|
|
O 0.404328E+01 0.625856E-01 0.802501E+01
|
|
O 0.919435E-01 0.401740E+01 0.803578E+01
|
|
O 0.691829E-01 0.578024E-01 0.119932E+02
|
|
O 0.403349E+01 0.402977E+01 0.119869E+02
|
|
O 0.406493E+01 0.652587E-01 0.159974E+02
|
|
O 0.418564E-01 0.405971E+01 0.159839E+02
|
|
O 0.855375E-01 0.801666E+01 0.405397E+01
|
|
O 0.404740E+01 0.119738E+02 0.403875E+01
|
|
O 0.404069E+01 0.801563E+01 0.799143E+01
|
|
O 0.626846E-01 0.120433E+02 0.802874E+01
|
|
O 0.850875E-01 0.801270E+01 0.119718E+02
|
|
O 0.401541E+01 0.120142E+02 0.120264E+02
|
|
O 0.407870E+01 0.802314E+01 0.159316E+02
|
|
O 0.909728E-01 0.120166E+02 0.159728E+02
|
|
O 0.806165E+01 0.419888E-01 0.403454E+01
|
|
O 0.120214E+02 0.404563E+01 0.404783E+01
|
|
O 0.119871E+02 0.435655E-01 0.803704E+01
|
|
O 0.803123E+01 0.405163E+01 0.796526E+01
|
|
O 0.800297E+01 0.586275E-01 0.119822E+02
|
|
O 0.120110E+02 0.404051E+01 0.120192E+02
|
|
O 0.119789E+02 0.342947E-01 0.159622E+02
|
|
O 0.803558E+01 0.404287E+01 0.159821E+02
|
|
O 0.803293E+01 0.800660E+01 0.403544E+01
|
|
O 0.119464E+02 0.119662E+02 0.403879E+01
|
|
O 0.120041E+02 0.801791E+01 0.803697E+01
|
|
O 0.803655E+01 0.120459E+02 0.798749E+01
|
|
O 0.799222E+01 0.799937E+01 0.119682E+02
|
|
O 0.119479E+02 0.120317E+02 0.120190E+02
|
|
O 0.119938E+02 0.805264E+01 0.160021E+02
|
|
O 0.805467E+01 0.119855E+02 0.159816E+02
|
|
|
|
ATOMIC_VELOCITIES
|
|
Mg -0.305461E-05 -0.102806E-03 0.127173E-04
|
|
Mg 0.310724E-04 0.945726E-04 -0.474535E-04
|
|
Mg 0.258182E-04 0.127368E-03 -0.165691E-05
|
|
Mg 0.553865E-04 0.464165E-04 0.735403E-04
|
|
Mg 0.122992E-03 0.562817E-04 0.684142E-04
|
|
Mg 0.130535E-03 0.557619E-05 0.156158E-03
|
|
Mg -0.582295E-04 -0.458851E-04 0.148423E-03
|
|
Mg -0.819937E-05 0.341428E-04 -0.561882E-05
|
|
Mg 0.480707E-04 -0.349921E-04 0.110727E-03
|
|
Mg 0.193831E-03 -0.139787E-06 0.158749E-03
|
|
Mg 0.193045E-03 0.748128E-05 -0.487704E-04
|
|
Mg -0.520424E-04 0.211364E-04 0.113756E-03
|
|
Mg 0.862722E-04 -0.522909E-04 0.346822E-04
|
|
Mg 0.608433E-04 0.422542E-04 0.261283E-04
|
|
Mg -0.140661E-03 -0.118312E-05 0.354017E-04
|
|
Mg -0.122132E-03 0.120500E-03 0.898615E-04
|
|
Mg 0.805091E-04 -0.554851E-04 0.152982E-03
|
|
Mg -0.509226E-04 0.699404E-04 0.146077E-03
|
|
Mg -0.450366E-04 0.419210E-04 0.149758E-04
|
|
Mg -0.271036E-04 -0.578848E-04 0.668898E-04
|
|
Mg -0.293825E-04 -0.382525E-04 0.520187E-04
|
|
Mg 0.545578E-05 -0.674454E-04 0.364080E-04
|
|
Mg -0.509725E-04 0.795943E-04 0.116109E-03
|
|
Mg 0.329122E-04 -0.133407E-03 -0.844921E-04
|
|
Mg 0.484340E-04 -0.524177E-04 0.881745E-04
|
|
Mg 0.531053E-04 -0.352285E-04 0.198818E-03
|
|
Mg -0.108950E-04 -0.396601E-04 0.203619E-03
|
|
Mg 0.435835E-04 0.949406E-04 0.632886E-04
|
|
Mg -0.464158E-05 0.633450E-04 -0.844134E-04
|
|
Mg -0.458045E-04 0.102042E-03 0.154498E-03
|
|
Mg -0.120402E-03 0.164157E-04 0.201310E-03
|
|
Mg -0.234437E-04 -0.628823E-04 0.146845E-03
|
|
O -0.173538E-04 -0.844996E-04 -0.884949E-04
|
|
O 0.808068E-04 0.313593E-05 -0.164958E-03
|
|
O -0.153719E-04 -0.672773E-04 -0.247530E-04
|
|
O 0.430306E-04 0.435958E-04 0.635952E-05
|
|
O 0.529380E-04 0.544257E-04 -0.107496E-03
|
|
O -0.122648E-03 -0.673664E-04 -0.336681E-04
|
|
O 0.502736E-04 0.209890E-04 -0.355115E-04
|
|
O -0.939554E-04 0.870670E-04 -0.136054E-03
|
|
O 0.838509E-04 -0.415286E-04 0.950933E-04
|
|
O 0.688004E-04 -0.155587E-03 -0.198923E-04
|
|
O -0.644731E-04 0.110636E-03 -0.274602E-03
|
|
O 0.339713E-04 0.553352E-04 -0.325032E-04
|
|
O 0.101302E-05 0.518201E-04 -0.193508E-03
|
|
O -0.262071E-04 0.503649E-04 -0.119565E-04
|
|
O 0.110903E-03 -0.246910E-04 -0.179782E-03
|
|
O -0.164296E-04 0.521498E-06 -0.153563E-03
|
|
O 0.200245E-03 -0.558496E-04 -0.934852E-04
|
|
O 0.173796E-03 0.373234E-04 -0.240780E-04
|
|
O -0.642303E-04 -0.280725E-04 -0.829919E-05
|
|
O 0.156362E-03 -0.113794E-03 -0.217837E-03
|
|
O -0.131608E-03 0.973482E-04 -0.500339E-04
|
|
O -0.107861E-03 0.110240E-03 0.691245E-04
|
|
O -0.112140E-03 -0.200308E-03 -0.152356E-03
|
|
O -0.404761E-04 0.600633E-04 -0.716473E-04
|
|
O 0.358444E-04 0.100032E-03 -0.677679E-04
|
|
O -0.171281E-03 -0.199042E-03 -0.317762E-04
|
|
O 0.155576E-04 -0.133670E-03 0.621869E-04
|
|
O -0.100742E-03 0.831535E-04 -0.203468E-03
|
|
O -0.150862E-03 -0.721145E-04 -0.193438E-03
|
|
O -0.272855E-03 0.264380E-05 0.397652E-04
|
|
O -0.696591E-04 0.131283E-03 -0.713060E-04
|
|
O 0.518194E-04 -0.100146E-03 -0.284593E-04
|
|
|
|
Forces acting on atoms (au):
|
|
Mg -0.347720E-02 0.568593E-02 -0.659991E-02
|
|
Mg -0.782887E-02 -0.440153E-02 -0.199013E-02
|
|
Mg -0.798408E-03 -0.306629E-02 0.520466E-02
|
|
Mg -0.781342E-02 -0.210506E-02 -0.438225E-02
|
|
Mg -0.305106E-02 0.275323E-02 0.384377E-02
|
|
Mg -0.136219E-02 0.265297E-02 -0.152452E-02
|
|
Mg -0.339899E-02 0.492335E-02 -0.485395E-02
|
|
Mg -0.294823E-02 -0.252547E-02 0.615778E-02
|
|
Mg -0.791501E-04 -0.366715E-02 0.100091E-02
|
|
Mg -0.220045E-02 -0.261860E-02 0.266270E-02
|
|
Mg -0.658118E-02 0.364524E-03 -0.460346E-02
|
|
Mg -0.561936E-02 -0.673616E-02 -0.441652E-03
|
|
Mg -0.157846E-02 -0.180874E-02 -0.377086E-02
|
|
Mg -0.565965E-02 -0.560945E-02 -0.193421E-02
|
|
Mg 0.111533E-02 -0.898543E-02 -0.501330E-02
|
|
Mg -0.554556E-02 0.173850E-02 -0.163860E-02
|
|
Mg -0.389857E-03 -0.577908E-02 -0.258546E-02
|
|
Mg -0.365538E-02 -0.355615E-02 0.879379E-03
|
|
Mg 0.241120E-02 -0.700821E-02 -0.658010E-02
|
|
Mg 0.430104E-02 -0.300901E-02 -0.587089E-02
|
|
Mg 0.103019E-02 0.411386E-02 -0.696069E-02
|
|
Mg -0.216877E-02 -0.257811E-02 -0.821319E-02
|
|
Mg 0.467673E-03 -0.638302E-02 -0.581700E-02
|
|
Mg -0.380756E-02 -0.251007E-02 -0.413170E-02
|
|
Mg 0.673168E-02 -0.266437E-02 0.412061E-02
|
|
Mg -0.618444E-03 0.109584E-02 -0.365649E-02
|
|
Mg -0.188992E-02 -0.236950E-02 -0.198629E-02
|
|
Mg -0.465007E-02 -0.144756E-02 -0.102558E-01
|
|
Mg 0.417411E-04 -0.302922E-02 -0.320516E-02
|
|
Mg -0.395854E-03 -0.635220E-02 -0.278203E-02
|
|
Mg -0.266423E-03 0.524488E-02 0.666620E-03
|
|
Mg -0.519139E-02 0.176970E-02 -0.164427E-02
|
|
O -0.256733E-01 -0.629069E-03 -0.911397E-02
|
|
O -0.177117E-01 -0.104073E-01 0.356992E-01
|
|
O 0.681614E-02 0.122515E-01 -0.281036E-01
|
|
O 0.132773E-03 -0.504310E-03 0.949289E-02
|
|
O -0.910989E-02 0.285363E-01 -0.265592E-01
|
|
O -0.580501E-02 -0.938788E-02 0.203972E-01
|
|
O 0.219846E-02 -0.106193E-01 -0.392249E-01
|
|
O 0.527853E-01 -0.758342E-02 0.309352E-01
|
|
O -0.384604E-01 0.709262E-02 -0.163522E-01
|
|
O 0.225742E-01 0.608150E-02 -0.105324E-01
|
|
O -0.795814E-02 0.209298E-01 0.417628E-01
|
|
O 0.334637E-01 -0.213508E-01 -0.208023E-02
|
|
O -0.313984E-01 -0.179734E-01 0.171153E-01
|
|
O 0.370250E-01 0.265395E-02 -0.260000E-01
|
|
O 0.109637E-01 0.156222E-01 0.308409E-01
|
|
O -0.320313E-01 -0.236809E-02 -0.391626E-01
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O -0.370746E-01 0.876217E-02 0.474921E-01
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O -0.127873E-01 0.488981E-01 0.105210E-01
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O 0.102211E-01 0.313907E-01 -0.231131E-02
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O 0.770595E-02 0.275079E-02 -0.396254E-02
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O 0.336798E-01 0.431208E-01 -0.515762E-02
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O -0.359668E-01 -0.186491E-01 0.632383E-02
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O -0.510462E-02 0.602229E-02 0.554702E-01
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O 0.103651E-02 -0.437442E-01 0.157514E-01
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O 0.583616E-02 0.273044E-01 -0.260586E-01
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O 0.562909E-01 0.199407E-01 0.104943E-01
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O 0.295910E-01 -0.114197E-01 0.182555E-02
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O -0.531215E-02 -0.398358E-01 0.917451E-02
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O -0.197945E-01 0.179979E-01 0.121019E-01
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O 0.212810E-01 0.119475E-01 -0.614206E-02
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O 0.112181E-01 -0.708724E-01 -0.226768E-01
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O 0.624516E-02 0.119092E-01 -0.160548E-01
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Partial temperatures (for each ionic specie)
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Species Temp (K) Mean Square Displacement (a.u.)
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1 6.35 0.4618
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2 4.38 0.4467
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22 41.65340 0.0 5.4 -486.58027 -486.59490 -486.59327 -444.93987 0.0000 0.0000 0.0000 0.0000
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Elct. dipole 1 -15.011435 Ionic dipole 1 0.378438
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writing restart file: /mgo_50.save
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restart file written in 0.175 sec.
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Averaged Physical Quantities
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|
accomulated this run
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ekinc : 119.18890 131.10779 (AU)
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ekin : 348.21817 359.49688 (AU)
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epot : -882.94237 -882.08244 (AU)
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total energy : -427.57446 -415.60409 (AU)
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|
temperature : 11.61042 12.77147 (K )
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|
enthalpy : -377.81262 -415.59388 (AU)
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|
econs : -427.56165 -415.58999 (AU)
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|
pressure : -2.35854 0.00000 (Gpa)
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volume : 4028.78703 4028.78703 (AU)
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initialize : 2.76s CPU
|
|
total_time : 126.05s CPU ( 20 calls, 6.302 s avg)
|
|
formf : 0.06s CPU
|
|
rhoofr : 6.65s CPU ( 20 calls, 0.332 s avg)
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|
vofrho : 4.59s CPU ( 20 calls, 0.229 s avg)
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|
dforce : 21.41s CPU ( 1280 calls, 0.017 s avg)
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|
calphi : 0.97s CPU ( 20 calls, 0.048 s avg)
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|
ortho : 4.90s CPU ( 20 calls, 0.245 s avg)
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|
ortho_iter : 1.14s CPU ( 20 calls, 0.057 s avg)
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|
rsg : 0.10s CPU ( 20 calls, 0.005 s avg)
|
|
rhoset : 0.45s CPU ( 20 calls, 0.022 s avg)
|
|
updatc : 0.43s CPU ( 20 calls, 0.021 s avg)
|
|
gram : 0.70s CPU
|
|
newd : 20.09s CPU ( 20 calls, 1.004 s avg)
|
|
calbec : 2.47s CPU ( 41 calls, 0.060 s avg)
|
|
prefor : 0.56s CPU ( 41 calls, 0.014 s avg)
|
|
strucf : 0.19s CPU ( 21 calls, 0.009 s avg)
|
|
nlfl : 0.15s CPU ( 20 calls, 0.007 s avg)
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|
nlfq : 5.50s CPU ( 20 calls, 0.275 s avg)
|
|
set_cc : 0.72s CPU ( 20 calls, 0.036 s avg)
|
|
rhov : 1.82s CPU ( 20 calls, 0.091 s avg)
|
|
nlsm1 : 4.83s CPU ( 81 calls, 0.060 s avg)
|
|
nlsm2 : 5.41s CPU ( 20 calls, 0.271 s avg)
|
|
forcecc : 1.28s CPU ( 20 calls, 0.064 s avg)
|
|
fft : 2.17s CPU ( 100 calls, 0.022 s avg)
|
|
ffts : 0.17s CPU ( 40 calls, 0.004 s avg)
|
|
fftw : 9.88s CPU ( 3840 calls, 0.003 s avg)
|
|
fftb : 13.54s CPU ( 14080 calls, 0.001 s avg)
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|
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|
CP : 2m 8.96s CPU time, 2m 9.39s wall time
|
|
|
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This run was terminated on: 16:37: 1 28Apr2008
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=------------------------------------------------------------------------------=
|
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JOB DONE.
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=------------------------------------------------------------------------------=
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