mirror of https://gitlab.com/QEF/q-e.git
727 lines
30 KiB
Plaintext
727 lines
30 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: 16:30:16 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 = 1
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Print out every 1 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 = 1.00
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Electronic fictitious mass (emass) = 1000.00
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emass cut-off = 4.00
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Simulation Cell Parameters (from input)
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external pressure = 0.00 [GPa]
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wmass (calculated) = 160952.54 [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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========================================
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| CONJUGATE GRADIENT |
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========================================
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| iterations = 250 |
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| conv_thr = 0.00000001000 a.u. |
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| passop = 0.30000 a.u. |
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| niter_cg_restart = 20 |
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========================================
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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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Orthog. with Gram-Schmidt
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Electron dynamics with newton equations
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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 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 = 32 mass = 21892.89 (a.u.), 12.01 (amu) rcmax = 0.80 (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 = 44296.19 (a.u.), 24.30 (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 read from input file
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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 0.091 sec.
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nprint_nfi= -2
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nprint_nfi= 1
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formf: eself= 676.60611
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formf: vps(g=0)= -0.0020774 rhops(g=0)= -0.0014893
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formf: sum_g vps(g)= -1.4455266 sum_g rhops(g)= -1.0530008
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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): 0.108296Ry, 2.946897eV
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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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* Physical Quantities at step: 2
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PERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. STATES
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total energy = -547.28628 Hartree a.u.
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kinetic energy = 235.43095 Hartree a.u.
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electrostatic energy = -588.81023 Hartree a.u.
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esr = 0.00000 Hartree a.u.
|
|
eself = 676.60611 Hartree a.u.
|
|
pseudopotential energy = -167.87987 Hartree a.u.
|
|
n-l pseudopotential energy = 108.84068 Hartree a.u.
|
|
exchange-correlation energy = -134.85134 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-14.79 -14.01 -14.01 -14.01 -14.01 -14.01 -14.01 -13.53 -13.53 -13.53
|
|
-13.53 -13.53 -13.53 -13.53 -13.53 -13.53 -13.53 -13.53 -13.53 -13.47
|
|
-13.47 -13.47 -13.47 -13.14 -13.14 -13.14 -13.11 -13.11 -13.11 -13.11
|
|
-13.11 -13.11 -2.27 -2.27 -2.27 -2.27 -1.83 -1.83 -1.83 -1.15
|
|
-1.15 -1.15 -1.15 -1.15 -1.15 -1.15 -1.15 -1.15 -1.15 -1.15
|
|
-1.15 -0.69 -0.69 -0.69 -0.69 -0.69 -0.69 -0.69 -0.69 -0.69
|
|
-0.69 -0.69 -0.69 -0.21 -0.21 -0.21 -0.21 -0.21 -0.21 0.33
|
|
0.33 0.33 0.33 0.33 0.33 0.33 0.33 0.33 0.33 0.33
|
|
0.33 0.63 0.63 0.63 0.63 0.63 0.63 1.02 1.02 1.02
|
|
1.02 1.02 1.02 1.75 1.75 1.75 1.75 1.75 1.75 1.75
|
|
1.75 1.75 1.75 1.75 1.75 1.87 1.87 1.87 1.87 1.87
|
|
1.87 1.87 1.87 1.87 1.87 1.87 1.87 1.92 1.92 1.92
|
|
1.92 1.92 1.92 1.92 1.92 2.46 2.46 2.46
|
|
|
|
Allocated memory (kb) = 119232
|
|
|
|
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] : 3.2319
|
|
|
|
|
|
Center of mass square displacement (a.u.): 0.000000
|
|
|
|
ATOMIC_POSITIONS
|
|
Mg 0.663000E-01 0.663000E-01 0.663000E-01
|
|
Mg 0.404430E+01 0.404430E+01 0.663000E-01
|
|
Mg 0.404430E+01 0.663000E-01 0.404430E+01
|
|
Mg 0.663000E-01 0.404430E+01 0.404430E+01
|
|
Mg 0.663000E-01 0.663000E-01 0.802230E+01
|
|
Mg 0.404430E+01 0.404430E+01 0.802230E+01
|
|
Mg 0.404430E+01 0.663000E-01 0.120003E+02
|
|
Mg 0.663000E-01 0.404430E+01 0.120003E+02
|
|
Mg 0.663000E-01 0.802230E+01 0.663000E-01
|
|
Mg 0.404430E+01 0.120003E+02 0.663000E-01
|
|
Mg 0.404430E+01 0.802230E+01 0.404430E+01
|
|
Mg 0.663000E-01 0.120003E+02 0.404430E+01
|
|
Mg 0.663000E-01 0.802230E+01 0.802230E+01
|
|
Mg 0.404430E+01 0.120003E+02 0.802230E+01
|
|
Mg 0.404430E+01 0.802230E+01 0.120003E+02
|
|
Mg 0.663000E-01 0.120003E+02 0.120003E+02
|
|
Mg 0.802230E+01 0.663000E-01 0.663000E-01
|
|
Mg 0.120003E+02 0.404430E+01 0.663000E-01
|
|
Mg 0.120003E+02 0.663000E-01 0.404430E+01
|
|
Mg 0.802230E+01 0.404430E+01 0.404430E+01
|
|
Mg 0.802230E+01 0.663000E-01 0.802230E+01
|
|
Mg 0.120003E+02 0.404430E+01 0.802230E+01
|
|
Mg 0.120003E+02 0.663000E-01 0.120003E+02
|
|
Mg 0.802230E+01 0.404430E+01 0.120003E+02
|
|
Mg 0.802230E+01 0.802230E+01 0.663000E-01
|
|
Mg 0.120003E+02 0.120003E+02 0.663000E-01
|
|
Mg 0.120003E+02 0.802230E+01 0.404430E+01
|
|
Mg 0.802230E+01 0.120003E+02 0.404430E+01
|
|
Mg 0.802230E+01 0.802230E+01 0.802230E+01
|
|
Mg 0.120003E+02 0.120003E+02 0.802230E+01
|
|
Mg 0.120003E+02 0.802230E+01 0.120003E+02
|
|
Mg 0.802230E+01 0.120003E+02 0.120003E+02
|
|
O 0.663000E-01 0.663000E-01 0.404430E+01
|
|
O 0.404430E+01 0.404430E+01 0.404430E+01
|
|
O 0.404430E+01 0.663000E-01 0.802230E+01
|
|
O 0.663000E-01 0.404430E+01 0.802230E+01
|
|
O 0.663000E-01 0.663000E-01 0.120003E+02
|
|
O 0.404430E+01 0.404430E+01 0.120003E+02
|
|
O 0.404430E+01 0.663000E-01 0.159783E+02
|
|
O 0.663000E-01 0.404430E+01 0.159783E+02
|
|
O 0.663000E-01 0.802230E+01 0.404430E+01
|
|
O 0.404430E+01 0.120003E+02 0.404430E+01
|
|
O 0.404430E+01 0.802230E+01 0.802230E+01
|
|
O 0.663000E-01 0.120003E+02 0.802230E+01
|
|
O 0.663000E-01 0.802230E+01 0.120003E+02
|
|
O 0.404430E+01 0.120003E+02 0.120003E+02
|
|
O 0.404430E+01 0.802230E+01 0.159783E+02
|
|
O 0.663000E-01 0.120003E+02 0.159783E+02
|
|
O 0.802230E+01 0.663000E-01 0.404430E+01
|
|
O 0.120003E+02 0.404430E+01 0.404430E+01
|
|
O 0.120003E+02 0.663000E-01 0.802230E+01
|
|
O 0.802230E+01 0.404430E+01 0.802230E+01
|
|
O 0.802230E+01 0.663000E-01 0.120003E+02
|
|
O 0.120003E+02 0.404430E+01 0.120003E+02
|
|
O 0.120003E+02 0.663000E-01 0.159783E+02
|
|
O 0.802230E+01 0.404430E+01 0.159783E+02
|
|
O 0.802230E+01 0.802230E+01 0.404430E+01
|
|
O 0.120003E+02 0.120003E+02 0.404430E+01
|
|
O 0.120003E+02 0.802230E+01 0.802230E+01
|
|
O 0.802230E+01 0.120003E+02 0.802230E+01
|
|
O 0.802230E+01 0.802230E+01 0.120003E+02
|
|
O 0.120003E+02 0.120003E+02 0.120003E+02
|
|
O 0.120003E+02 0.802230E+01 0.159783E+02
|
|
O 0.802230E+01 0.120003E+02 0.159783E+02
|
|
|
|
ATOMIC_VELOCITIES
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
|
|
Forces acting on atoms (au):
|
|
Mg -0.649832E-05 -0.628798E-05 0.195571E-02
|
|
Mg -0.630989E-05 -0.645165E-05 0.195565E-02
|
|
Mg -0.653127E-05 -0.649702E-05 0.195561E-02
|
|
Mg -0.637109E-05 -0.657283E-05 0.195564E-02
|
|
Mg -0.651775E-05 -0.627099E-05 0.195564E-02
|
|
Mg -0.664243E-05 -0.651217E-05 0.195581E-02
|
|
Mg -0.636087E-05 -0.640417E-05 0.195556E-02
|
|
Mg -0.637183E-05 -0.641185E-05 0.195556E-02
|
|
Mg -0.642386E-05 -0.648346E-05 0.195559E-02
|
|
Mg -0.650301E-05 -0.640031E-05 0.195551E-02
|
|
Mg -0.659315E-05 -0.657916E-05 0.195562E-02
|
|
Mg -0.656403E-05 -0.629709E-05 0.195549E-02
|
|
Mg -0.647184E-05 -0.646337E-05 0.195575E-02
|
|
Mg -0.649410E-05 -0.641195E-05 0.195564E-02
|
|
Mg -0.640628E-05 -0.658838E-05 0.195562E-02
|
|
Mg -0.643621E-05 -0.656990E-05 0.195557E-02
|
|
Mg -0.635782E-05 -0.635625E-05 0.195564E-02
|
|
Mg -0.631268E-05 -0.623755E-05 0.195569E-02
|
|
Mg -0.648748E-05 -0.638138E-05 0.195564E-02
|
|
Mg -0.633606E-05 -0.650411E-05 0.195551E-02
|
|
Mg -0.635631E-05 -0.653026E-05 0.195567E-02
|
|
Mg -0.629815E-05 -0.646136E-05 0.195563E-02
|
|
Mg -0.654692E-05 -0.629069E-05 0.195566E-02
|
|
Mg -0.645116E-05 -0.646623E-05 0.195567E-02
|
|
Mg -0.638365E-05 -0.644341E-05 0.195558E-02
|
|
Mg -0.647191E-05 -0.639863E-05 0.195553E-02
|
|
Mg -0.643854E-05 -0.633238E-05 0.195555E-02
|
|
Mg -0.646869E-05 -0.642115E-05 0.195550E-02
|
|
Mg -0.633885E-05 -0.638086E-05 0.195564E-02
|
|
Mg -0.642009E-05 -0.653014E-05 0.195564E-02
|
|
Mg -0.631911E-05 -0.641705E-05 0.195555E-02
|
|
Mg -0.641786E-05 -0.643383E-05 0.195547E-02
|
|
O -0.771989E-04 -0.780493E-04 -0.204013E-02
|
|
O -0.784301E-04 -0.779739E-04 -0.203989E-02
|
|
O -0.776212E-04 -0.787391E-04 -0.203973E-02
|
|
O -0.777262E-04 -0.782079E-04 -0.203983E-02
|
|
O -0.782545E-04 -0.777601E-04 -0.204004E-02
|
|
O -0.771697E-04 -0.786720E-04 -0.204023E-02
|
|
O -0.776499E-04 -0.781590E-04 -0.203907E-02
|
|
O -0.785355E-04 -0.781766E-04 -0.204020E-02
|
|
O -0.778548E-04 -0.785407E-04 -0.204076E-02
|
|
O -0.787347E-04 -0.784281E-04 -0.203964E-02
|
|
O -0.774420E-04 -0.787714E-04 -0.203966E-02
|
|
O -0.793503E-04 -0.784549E-04 -0.203928E-02
|
|
O -0.773382E-04 -0.778549E-04 -0.204029E-02
|
|
O -0.786335E-04 -0.779923E-04 -0.203940E-02
|
|
O -0.779783E-04 -0.784798E-04 -0.204032E-02
|
|
O -0.780622E-04 -0.782377E-04 -0.204013E-02
|
|
O -0.782255E-04 -0.786974E-04 -0.203988E-02
|
|
O -0.778113E-04 -0.784045E-04 -0.203978E-02
|
|
O -0.784041E-04 -0.782231E-04 -0.204003E-02
|
|
O -0.776132E-04 -0.781861E-04 -0.203986E-02
|
|
O -0.788691E-04 -0.786263E-04 -0.203972E-02
|
|
O -0.774608E-04 -0.786141E-04 -0.203932E-02
|
|
O -0.786061E-04 -0.779920E-04 -0.204014E-02
|
|
O -0.781905E-04 -0.773731E-04 -0.204037E-02
|
|
O -0.773647E-04 -0.783484E-04 -0.204021E-02
|
|
O -0.791976E-04 -0.782701E-04 -0.204051E-02
|
|
O -0.780675E-04 -0.777471E-04 -0.203984E-02
|
|
O -0.778008E-04 -0.779806E-04 -0.203978E-02
|
|
O -0.781168E-04 -0.787094E-04 -0.203980E-02
|
|
O -0.778605E-04 -0.783572E-04 -0.204067E-02
|
|
O -0.779739E-04 -0.778978E-04 -0.203909E-02
|
|
O -0.778582E-04 -0.781345E-04 -0.204018E-02
|
|
|
|
|
|
|
|
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
|
|
|
|
nfi tempp E -T.S-mu.nbsp +K_p #Iter
|
|
Step 2 0 -547.28628 -547.28628 -547.28628 27
|
|
Elct. dipole 1 15.415051 Ionic dipole 1 1.060800
|
|
|
|
writing restart file: /mgo_50.save
|
|
restart file written in 0.175 sec.
|
|
|
|
|
|
|
|
Averaged Physical Quantities
|
|
accomulated this run
|
|
ekinc : 0.00000 0.00000 (AU)
|
|
ekin : 235.43101 235.43095 (AU)
|
|
epot : -891.54169 -891.54144 (AU)
|
|
total energy : -547.27818 -547.28628 (AU)
|
|
temperature : 0.00000 0.00000 (K )
|
|
enthalpy : 0.00000 0.00000 (AU)
|
|
econs : -547.27818 -547.28628 (AU)
|
|
pressure : -25.94390 0.00000 (Gpa)
|
|
volume : 4028.78703 4028.78703 (AU)
|
|
|
|
|
|
initialize : 3.30s CPU
|
|
total_time : 267.86s CPU
|
|
formf : 0.06s CPU
|
|
rhoofr : 18.59s CPU ( 54 calls, 0.344 s avg)
|
|
vofrho : 12.60s CPU ( 53 calls, 0.238 s avg)
|
|
dforce : 29.29s CPU ( 1728 calls, 0.017 s avg)
|
|
calphi : 1.38s CPU ( 27 calls, 0.051 s avg)
|
|
gram : 42.23s CPU ( 54 calls, 0.782 s avg)
|
|
newd : 26.63s CPU ( 27 calls, 0.986 s avg)
|
|
calbec : 16.87s CPU ( 186 calls, 0.091 s avg)
|
|
prefor : 0.38s CPU ( 29 calls, 0.013 s avg)
|
|
strucf : 0.01s CPU
|
|
nlfl : 0.01s CPU
|
|
nlfq : 0.27s CPU
|
|
set_cc : 1.98s CPU ( 54 calls, 0.037 s avg)
|
|
rhov : 4.99s CPU ( 54 calls, 0.092 s avg)
|
|
nlsm1 : 16.87s CPU ( 186 calls, 0.091 s avg)
|
|
nlsm2 : 0.27s CPU
|
|
forcecc : 3.58s CPU ( 53 calls, 0.068 s avg)
|
|
fft : 5.90s CPU ( 267 calls, 0.022 s avg)
|
|
ffts : 0.48s CPU ( 107 calls, 0.004 s avg)
|
|
fftw : 17.80s CPU ( 6912 calls, 0.003 s avg)
|
|
fftb : 20.06s CPU ( 21120 calls, 0.001 s avg)
|
|
runcg_uspp : 267.76s CPU
|
|
calcmt : 0.00s CPU
|
|
pc2 : 7.18s CPU ( 78 calls, 0.092 s avg)
|
|
pcdaga2 : 17.60s CPU ( 26 calls, 0.677 s avg)
|
|
set_x_minus1 : 1.82s CPU ( 2 calls, 0.912 s avg)
|
|
xminus1 : 15.60s CPU ( 52 calls, 0.300 s avg)
|
|
emass_p_tpa : 0.00s CPU
|
|
|
|
|
|
|
|
CP : 4m31.33s CPU time, 4m35.07s wall time
|
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This run was terminated on: 16:34:51 28Apr2008
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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