mirror of https://gitlab.com/QEF/q-e.git
455 lines
19 KiB
Plaintext
455 lines
19 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: 4.2CVS - Sat Mar 14 02:50:54 CET 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: 8: 1:29 21Mar2010
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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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/scratch/daily_test/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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/scratch/daily_test/espresso/pseudo/Si.pz-rrkj.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 from_scratch
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Number of MD Steps = 20
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Print out every 20 MD Steps
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Reads from unit = 90
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Writes to unit = 91
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MD Simulation time step = 5.00
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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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initial random displacement of el. coordinates with amplitude= 0.010000
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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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EXX-fraction = 0.00
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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 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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Constant VOLUME Molecular dynamics
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cell parameters are not allowed to move
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Verbosity: iprsta = 2
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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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n.st n.stw n.sts n.g n.gw n.gs
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min 1783 239 951 47285 2305 18431
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max 1783 239 951 47285 2305 18431
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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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24 24 24 24 24 24 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 24 24 24
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Local number of cell to store the grid ( nnrx ) = 13824
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unit vectors of box grid cell
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in real space: in reciprocal space:
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5.5739 0.0000 0.0000 1.0000 0.0000 0.0000
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0.0000 6.0340 0.0000 0.0000 0.9238 0.0000
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0.0000 0.0000 6.1288 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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Global(ngmt) MinLocal MaxLocal Average
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23643 23643 23643 23643.00
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Smooth Mesh
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Global(ngst) MinLocal MaxLocal Average
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9216 9216 9216 9216.00
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Wave function Mesh
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Global(ngwt) MinLocal MaxLocal Average
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1153 1153 1153 1153.00
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Small box Mesh
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ngb = 3183 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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Pseudopotentials initialization
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-------------------------------
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nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 3183 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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0.3001 0.0000
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0.0000 0.1270
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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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Wave Initialization: random initial wave-functions
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Occupation number from init
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nbnd = 48
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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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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)= -0.0075483 rhops(g=0)= -0.0026197
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formf: sum_g vps(g)= -0.5132699 sum_g rhops(g)= -0.3604841
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Delta V(G=0): 0.197520Ry, 5.374779eV
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from rhoofr: total integrated electronic density
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in g-space = 96.000000 in r-space = 96.000000
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nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
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1 9.19692 0.0 0.0 52.58108 52.58108 52.58108 61.77800 0.0000 0.0000 0.0000 0.0000
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2 22.75379 0.0 0.0 25.74921 25.74921 25.74921 48.50300 0.0000 0.0000 0.0000 0.0000
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3 35.34382 0.0 0.0 -10.86446 -10.86446 -10.86446 24.47936 0.0000 0.0000 0.0000 0.0000
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4 43.09853 0.0 0.0 -50.87737 -50.87737 -50.87737 -7.77884 0.0000 0.0000 0.0000 0.0000
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5 44.62193 0.0 0.0 -88.14413 -88.14413 -88.14413 -43.52221 0.0000 0.0000 0.0000 0.0000
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6 40.79485 0.0 0.0 -118.73736 -118.73736 -118.73736 -77.94251 0.0000 0.0000 0.0000 0.0000
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7 33.90421 0.0 0.0 -141.64305 -141.64305 -141.64305 -107.73884 0.0000 0.0000 0.0000 0.0000
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8 26.29848 0.0 0.0 -157.86551 -157.86551 -157.86551 -131.56703 0.0000 0.0000 0.0000 0.0000
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9 19.53173 0.0 0.0 -169.14857 -169.14857 -169.14857 -149.61685 0.0000 0.0000 0.0000 0.0000
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10 14.24474 0.0 0.0 -177.13567 -177.13567 -177.13567 -162.89093 0.0000 0.0000 0.0000 0.0000
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11 10.44351 0.0 0.0 -183.04140 -183.04140 -183.04140 -172.59789 0.0000 0.0000 0.0000 0.0000
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12 7.83290 0.0 0.0 -187.63420 -187.63420 -187.63420 -179.80130 0.0000 0.0000 0.0000 0.0000
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13 6.05414 0.0 0.0 -191.34658 -191.34658 -191.34658 -185.29244 0.0000 0.0000 0.0000 0.0000
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14 4.80650 0.0 0.0 -194.40548 -194.40548 -194.40548 -189.59898 0.0000 0.0000 0.0000 0.0000
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15 3.88392 0.0 0.0 -196.93468 -196.93468 -196.93468 -193.05076 0.0000 0.0000 0.0000 0.0000
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16 3.16506 0.0 0.0 -199.01710 -199.01710 -199.01710 -195.85204 0.0000 0.0000 0.0000 0.0000
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17 2.58645 0.0 0.0 -200.72367 -200.72367 -200.72367 -198.13722 0.0000 0.0000 0.0000 0.0000
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18 2.11645 0.0 0.0 -202.12140 -202.12140 -202.12140 -200.00495 0.0000 0.0000 0.0000 0.0000
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19 1.73703 0.0 0.0 -203.27195 -203.27195 -203.27195 -201.53492 0.0000 0.0000 0.0000 0.0000
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* Physical Quantities at step: 20
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from rhoofr: total integrated electronic density
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in g-space = 96.000000 in r-space = 96.000000
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total energy = -204.22832 Hartree a.u.
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kinetic energy = 101.39680 Hartree a.u.
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electrostatic energy = -198.66298 Hartree a.u.
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esr = 0.42693 Hartree a.u.
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eself = 210.64152 Hartree a.u.
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pseudopotential energy = -96.34873 Hartree a.u.
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n-l pseudopotential energy = 37.25038 Hartree a.u.
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exchange-correlation energy = -47.86379 Hartree a.u.
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average potential = 0.00000 Hartree a.u.
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Eigenvalues (eV), kp = 1 , spin = 1
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-25.22 -24.64 -24.36 -23.93 -23.86 -23.47 -23.17 -22.75 -22.33 -22.16
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-21.88 -21.12 -12.21 -11.71 -11.32 -10.94 -9.52 -9.47 -9.00 -8.86
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-8.71 -8.32 -8.21 -7.50 -7.07 -6.86 -6.66 -6.56 -6.19 -5.83
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-5.51 -5.29 -5.00 -4.97 -4.84 -4.40 -4.17 -3.63 -3.24 -2.65
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-2.13 -1.42 -0.54 2.79 4.41 7.38 9.39 10.07
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Allocated memory (kb) = 25184
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CELL_PARAMETERS
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9.28990000 0.00000000 0.00000000
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0.00000000 16.09066419 0.00000000
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0.00000000 0.00000000 10.21470954
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System Density [g/cm^3] : 2.6421
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Center of mass square displacement (a.u.): 0.000000
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ATOMIC_POSITIONS
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O 0.318829E+01 0.148324E+02 0.122883E+01
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O 0.783231E+01 0.678704E+01 0.122883E+01
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O 0.207443E+01 0.599538E+01 0.473758E+01
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O 0.672031E+01 0.140423E+02 0.473758E+01
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O 0.396307E+01 0.112699E+02 0.787861E+01
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O 0.860802E+01 0.322296E+01 0.787861E+01
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O 0.396307E+01 0.481915E+01 0.914625E+01
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O 0.860802E+01 0.128645E+02 0.914625E+01
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O 0.318736E+01 0.125668E+01 0.558030E+01
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O 0.783324E+01 0.930201E+01 0.558030E+01
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O 0.207536E+01 0.100921E+02 0.207359E+01
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O 0.671938E+01 0.204673E+01 0.207359E+01
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Si 0.288916E+00 0.804533E+01 0.340456E+01
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Si 0.493387E+01 0.000000E+00 0.340456E+01
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Si 0.213389E+01 0.122772E+02 -0.418803E-01
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Si 0.677884E+01 0.423184E+01 -0.418803E-01
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Si 0.213389E+01 0.381349E+01 0.685203E+01
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Si 0.677884E+01 0.118588E+02 0.685203E+01
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ATOMIC_VELOCITIES
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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Si 0.000000E+00 0.000000E+00 0.000000E+00
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Si 0.000000E+00 0.000000E+00 0.000000E+00
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Si 0.000000E+00 0.000000E+00 0.000000E+00
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Si 0.000000E+00 0.000000E+00 0.000000E+00
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Si 0.000000E+00 0.000000E+00 0.000000E+00
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Si 0.000000E+00 0.000000E+00 0.000000E+00
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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 0.00 0.0000
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2 0.00 0.0000
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nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
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20 1.43420 0.0 0.0 -204.22832 -204.22832 -204.22832 -202.79412 0.0000 0.0000 0.0000 0.0000
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writing restart file: /scratch/daily_test/espresso/tmp//sio2_91.save
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restart file written in 0.135 sec.
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Averaged Physical Quantities
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accomulated this run
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ekinc : 16.69246 16.69246 (AU)
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ekin : 136.81538 136.81538 (AU)
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epot : -308.50900 -308.50900 (AU)
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total energy : -139.94053 -139.94053 (AU)
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temperature : 0.00000 0.00000 (K )
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enthalpy : -139.94053 -139.94053 (AU)
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econs : -139.94053 -139.94053 (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 : 3.59s CPU
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total_time : 5.10s CPU ( 20 calls, 0.255 s avg)
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formf : 0.13s CPU
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rhoofr : 0.86s CPU ( 21 calls, 0.041 s avg)
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vofrho : 0.46s CPU ( 21 calls, 0.022 s avg)
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dforce : 1.05s CPU ( 504 calls, 0.002 s avg)
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calphi : 0.05s CPU ( 21 calls, 0.003 s avg)
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ortho : 0.25s CPU ( 21 calls, 0.012 s avg)
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ortho_iter : 0.03s CPU ( 21 calls, 0.001 s avg)
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rsg : 0.01s CPU ( 21 calls, 0.000 s avg)
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rhoset : 0.02s CPU ( 21 calls, 0.001 s avg)
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updatc : 0.02s CPU ( 21 calls, 0.001 s avg)
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|
gram : 0.02s CPU
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newd : 2.58s CPU ( 21 calls, 0.123 s avg)
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|
calbec : 0.03s CPU ( 22 calls, 0.001 s avg)
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|
prefor : 0.02s CPU ( 21 calls, 0.001 s avg)
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|
strucf : 0.00s CPU
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rhov : 0.27s CPU ( 21 calls, 0.013 s avg)
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nlsm1 : 0.16s CPU ( 64 calls, 0.003 s avg)
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fft : 0.29s CPU ( 84 calls, 0.003 s avg)
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ffts : 0.05s CPU ( 42 calls, 0.001 s avg)
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fftw : 1.20s CPU ( 1512 calls, 0.001 s avg)
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|
fftb : 1.89s CPU ( 4662 calls, 0.000 s avg)
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CP : 8.80s CPU time, 9.02s wall time
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This run was terminated on: 8: 1:38 21Mar2010
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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