mirror of https://gitlab.com/QEF/q-e.git
359 lines
14 KiB
Plaintext
359 lines
14 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: 4.1 - Sat Jul 11 09:12:31 CEST 2009
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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: 10:45:23 18Jul2009
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Serial Build
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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/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/espresso/pseudo/Si.pz-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 = 0 reset_counters
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Number of MD Steps = 50
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Print out every 50 MD Steps
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Reads from unit = 91
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Writes to unit = 92
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MD Simulation time step = 15.00
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Electronic fictitious mass (emass) = 700.00
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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) = 49868.25 [AU]
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ibrav = 8
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alat = 9.28990000
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a1 = 9.28990000 0.00000000 0.00000000
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a2 = 0.00000000 16.09066419 0.00000000
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a3 = 0.00000000 0.00000000 10.21470954
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b1 = 0.10764379 0.00000000 0.00000000
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b2 = 0.00000000 0.06214784 0.00000000
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b3 = 0.00000000 0.00000000 0.09789804
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omega = 1526.90153773
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Energy Cut-offs
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---------------
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Ecutwfc = 20.0 Ry, Ecutrho = 150.0 Ry, Ecuts = 80.0 Ry
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Gcutwfc = 6.6 , Gcutrho = 18.1 Gcuts = 13.2
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modified kinetic energy functional, with parameters:
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ecutz = 150.0000 ecsig = 2.0000 ecfix = 16.00
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NOTA BENE: refg, mmx = 0.050000 6000
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Eigenvalues calculated without the kinetic term contribution
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Orthog. with lagrange multipliers : eps = 0.10E-07, max = 20
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verlet algorithm for electron dynamics
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with friction frice = 0.2000 , grease = 1.0000
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Electron dynamics : the temperature is not controlled
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Electronic states
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-----------------
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Number of Electron = 96, of States = 48
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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
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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 = 12 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 1.00 (a.u.)
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3.188294 14.832370 1.228830
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7.832315 6.787040 1.228830
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2.074435 5.995380 4.737583
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6.720314 14.042319 4.737583
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3.963071 11.269898 7.878606
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8.608021 3.222959 7.878606
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3.963071 4.819153 9.146251
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8.608021 12.864483 9.146251
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3.187365 1.256681 5.580296
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7.833244 9.302011 5.580296
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2.075364 10.092062 2.073586
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6.719385 2.046732 2.073586
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Species 2 atoms = 6 mass = 51040.88 (a.u.), 28.00 (amu) rcmax = 1.00 (a.u.)
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0.288916 8.045330 3.404563
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4.933866 0.000000 3.404563
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2.133890 12.277174 -0.041880
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6.778840 4.231844 -0.041880
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2.133890 3.813486 6.852027
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6.778840 11.858816 6.852027
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Ionic position will be re-read from restart 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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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 9.2899 0.0000 0.0000 1.0000 0.0000 0.0000
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2 0.0000 16.0907 0.0000 0.0000 0.5773 0.0000
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3 0.0000 0.0000 10.2147 0.0000 0.0000 0.9095
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Stick Mesh
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----------
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nst = 892, nstw = 120, nsts = 476
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PEs n.st n.stw n.sts n.g n.gw n.gs
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1 1783 239 951 47285 2305 18431
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0 1783 239 951 47285 2305 18431
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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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40 64 40 40 64 40 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 40 64 40
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Local number of cell to store the grid ( nnrx ) = 102400
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Number of x-y planes for each processors:
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nr3l = 40
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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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27 45 30 27 45 30 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 45 30
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Local number of cell to store the grid ( nnrx ) = 36450
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Number of x-y planes for each processors:
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nr3sl = 30
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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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16 16 16 16 16 16 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 16 16 16
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Local number of cell to store the grid ( nnrx ) = 4096
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unit vectors of box grid cell
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in real space: in reciprocal space:
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3.7160 0.0000 0.0000 1.0000 0.0000 0.0000
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0.0000 4.0227 0.0000 0.0000 0.9238 0.0000
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0.0000 0.0000 4.0859 0.0000 0.0000 0.9095
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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 23643 23643 23643
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Smooth Mesh
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PE Global(ngst) Local(ngs) MaxLocal(ngsx)
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1 9216 9216 9216
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Wave function Mesh
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PE Global(ngwt) Local(ngw) MaxLocal(ngwx)
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1 1153 1153 1153
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Small box Mesh
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ngb = 948 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 0.343200E+00 0.921800E+00 0.120300E+00
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O 0.843100E+00 0.421800E+00 0.120300E+00
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O 0.223300E+00 0.372600E+00 0.463800E+00
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O 0.723400E+00 0.872700E+00 0.463800E+00
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O 0.426600E+00 0.700400E+00 0.771300E+00
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O 0.926600E+00 0.200300E+00 0.771300E+00
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O 0.426600E+00 0.299500E+00 0.895400E+00
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O 0.926600E+00 0.799500E+00 0.895400E+00
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O 0.343100E+00 0.781000E-01 0.546300E+00
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O 0.843200E+00 0.578100E+00 0.546300E+00
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O 0.223400E+00 0.627200E+00 0.203000E+00
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O 0.723300E+00 0.127200E+00 0.203000E+00
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Si 0.311000E-01 0.500000E+00 0.333300E+00
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Si 0.531100E+00 0.000000E+00 0.333300E+00
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Si 0.229700E+00 0.763000E+00 -0.410000E-02
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Si 0.729700E+00 0.263000E+00 -0.410000E-02
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Si 0.229700E+00 0.237000E+00 0.670800E+00
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Si 0.729700E+00 0.737000E+00 0.670800E+00
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ibrav = 8 cell parameters
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9.28990 0.00000 0.00000
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0.00000 16.09066 0.00000
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0.00000 0.00000 10.21471
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Pseudopotentials initialization
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-------------------------------
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nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 948 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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0.7619 0.0000
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0.0000 1.8417
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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: /home/giannozz/tmp//cp_91.save
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WARNING lambda0 not read from restart file
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WARNING lambdam not read from restart file
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restart file read in 0.056 sec.
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formf: eself= 210.64152
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formf: vps(g=0)= -0.0099256 rhops(g=0)= -0.0039295
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formf: sum_g vps(g)= -2.2959144 sum_g rhops(g)= -0.5407261
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formf: vps(g=0)= -0.0098400 rhops(g=0)= -0.0026197
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formf: sum_g vps(g)= -2.3753533 sum_g rhops(g)= -0.3604841
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Delta V(G=0): 0.197519Ry, 5.374775eV
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nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
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1 0.00000 0.0 0.0 -211.98185 -211.98185 -211.98185 -211.98185 0.0000 0.0000 0.0000 0.0000
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2 0.00000 0.0 0.0 -211.98210 -211.98210 -211.98210 -211.98209 0.0000 0.0000 0.0000 0.0000
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3 0.00000 0.0 0.0 -211.98210 -211.98210 -211.98210 -211.98209 0.0000 0.0000 0.0000 0.0000
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4 0.00000 0.0 0.0 -211.98210 -211.98210 -211.98210 -211.98210 0.0000 0.0000 0.0000 0.0000
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MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
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MAIN: 0.566001D-06 0.1D-05 0.196281D-07 0.1D-03 0.000000D+00 0.1D+11
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MAIN: convergence achieved for system relaxation
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* Physical Quantities at step: 5
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5 0.00000 0.0 0.0 -211.98210 -211.98210 -211.98210 -211.98210 0.0000 0.0000 0.0000 0.0000
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MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
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MAIN: 0.581217D-06 0.1D-05 0.798482D-06 0.1D-03 0.000000D+00 0.1D+11
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MAIN: convergence achieved for system relaxation
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writing restart file: /home/giannozz/tmp//cp_92.save
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restart file written in 0.075 sec.
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Averaged Physical Quantities
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accomulated this run
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ekinc : 0.00000 0.00000 (AU)
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ekin : 94.60086 94.60086 (AU)
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epot : -343.04822 -343.04822 (AU)
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total energy : -211.98205 -211.98205 (AU)
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temperature : 0.00000 0.00000 (K )
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enthalpy : -211.98205 -211.98205 (AU)
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econs : -211.98205 -211.98205 (AU)
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pressure : 0.00000 0.00000 (Gpa)
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volume : 1526.90154 1526.90154 (AU)
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initialize : 2.75s CPU
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total_time : 0.65s CPU ( 5 calls, 0.130 s avg)
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formf : 0.10s CPU
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rhoofr : 0.13s CPU ( 5 calls, 0.027 s avg)
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vofrho : 0.10s CPU ( 5 calls, 0.019 s avg)
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dforce : 0.21s CPU ( 120 calls, 0.002 s avg)
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calphi : 0.01s CPU ( 5 calls, 0.003 s avg)
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ortho : 0.06s CPU ( 5 calls, 0.013 s avg)
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ortho_iter : 0.01s CPU ( 5 calls, 0.002 s avg)
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rsg : 0.00s CPU ( 5 calls, 0.001 s avg)
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rhoset : 0.01s CPU ( 5 calls, 0.001 s avg)
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updatc : 0.01s CPU ( 5 calls, 0.001 s avg)
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newd : 0.10s CPU ( 5 calls, 0.021 s avg)
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calbec : 0.01s CPU ( 6 calls, 0.002 s avg)
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prefor : 0.00s CPU ( 6 calls, 0.001 s avg)
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strucf : 0.00s CPU
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rhov : 0.02s CPU ( 5 calls, 0.004 s avg)
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nlsm1 : 0.04s CPU ( 16 calls, 0.003 s avg)
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fft : 0.05s CPU ( 20 calls, 0.002 s avg)
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ffts : 0.01s CPU ( 10 calls, 0.001 s avg)
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fftw : 0.21s CPU ( 360 calls, 0.001 s avg)
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fftb : 0.04s CPU ( 1110 calls, 0.000 s avg)
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CP : 3.48s CPU time, 3.57s wall time
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This run was terminated on: 10:45:26 18Jul2009
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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