mirror of https://gitlab.com/QEF/q-e.git
Added reference files.
P.U. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2354 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
umari
parent
95c88fde41
commit
2db7d71fe0
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&CONTROL
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calculation = 'cp',
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restart_mode = 'from_scratch',
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nstep = 20,
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iprint = 10,
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isave = 10,
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tstress = .FALSE.,
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tprnfor = .TRUE.,
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dt = 10.0d0,
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prefix = 'Si_dimer',
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pseudo_dir = '/home/puma/espresso/pseudo/',
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outdir='/home/puma/tmp/'
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/
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&SYSTEM
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ibrav = 1,
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celldm(1) = 15.,
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celldm(2) = 0.0,
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celldm(3) = 0.0,
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celldm(4) = 0.0,
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celldm(5) = 0.0,
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celldm(6) = 0.0,
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nbnd=8,
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nelec=8,
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nat =2,
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ntyp =1,
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ecutwfc = 15,
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ecutrho = 60,
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nr1b=20,nr2b=20,nr3b=20
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occupations = 'ensemble',
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smearing='fd',
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degauss=0.025,
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nspin=1,
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nelup=4,
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neldw=4,
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/
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&ELECTRONS
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emass = 1000.d0,
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emass_cutoff = 4.d0,
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orthogonalization = 'Gram-Schmidt',
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startingwfc = 'random',
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ampre = 0.02,
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n_inner = 8,
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tcg = .true.,
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passop=0.3,
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maxiter = 250,
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etresh=1.d-6
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/
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&IONS
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ion_dynamics = 'damp',
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ion_damping = 0.,
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ion_positions = 'from_input',
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greasp=1.0,
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ion_radius(1) = 0.8d0,
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ion_temperature = 'not_controlled',
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/
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ATOMIC_SPECIES
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Si 28.086 Si.pbe-rrkj.UPF
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ATOMIC_POSITIONS (bohr)
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Si 0. 0. 0. 1 1 1
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Si 0. 0. 5.5 1 1 1
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@ -0,0 +1,391 @@
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=------------------------------------------------------------------------------=
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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: 3.0 - Tue May 24 14:33:50 EDT 2005
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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: 19:22:55 22Oct2005
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Serial Build
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from system_checkin : info # -1
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degauss is not used in CP
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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/puma/espresso/pseudo/Si.pbe-rrkj.UPF
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file type is 20
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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 10 MD Steps
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Reads from unit = 50
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Writes to unit = 50
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MD Simulation time step = 10.00
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Electronic fictitious mass (emass) = 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) = 7781.12 [AU]
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ibrav = 1
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alat = 15.00000000
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a1 = 15.00000000 0.00000000 0.00000000
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a2 = 0.00000000 15.00000000 0.00000000
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a3 = 0.00000000 0.00000000 15.00000000
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b1 = 0.06666667 0.00000000 0.00000000
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b2 = 0.00000000 0.06666667 0.00000000
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b3 = 0.00000000 0.00000000 0.06666667
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omega = 3375.00000000
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=====================================
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| CONJUGATE GRADIENT |
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=====================================
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| iterations = 250 |
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| etresh = 0.00000 a.u. |
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| passop = 0.30000 a.u. |
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=====================================
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Energy Cut-offs
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---------------
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Ecutwfc = 15.0 Ryd., Ecutrho = 60.0 Ryd., Ecuts = 60.0 Ryd.
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Gcutwfc = 9.2 , Gcutrho = 18.5 Gcuts = 18.5
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NOTA BENE: refg, mmx = 0.050000 1440
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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 = 8, of States = 8
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Occupation numbers :
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1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
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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 WANG
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Using Generalized Gradient Corrections with
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Exchange functional: PERDEW BURKE ERNZERHOF
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Correlation functional: PERDEW BURKE ERNZERHOF
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Exchange-correlation = SLA PW PBE PBE (1434)
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Ions Simulation Parameters
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--------------------------
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Ions are allowed to move
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Ions dynamics with newton equations
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the temperature is computed for 6 degrees of freedom
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ion dynamics with fricp = 0.0000 and greasp = 1.0000
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Ionic position (from input)
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sorted by specie, and converted to real a.u. coordinates
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Species 1 atoms = 2 mass = 51197.69 (a.u.), 28.09 (uma) rcmax = 0.80 (a.u.)
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0.000000 0.000000 0.000000
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0.000000 0.000000 5.500000
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Ionic position read from input file
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All atoms are allowed to move
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Ionic temperature is not controlled
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Cell Dynamics Parameters (from STDIN)
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-------------------------------------
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Starting cell generated from CELLDM
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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 15.0000 0.0000 0.0000 1.0000 0.0000 0.0000
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2 0.0000 15.0000 0.0000 0.0000 1.0000 0.0000
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3 0.0000 0.0000 15.0000 0.0000 0.0000 1.0000
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Stick Mesh
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----------
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nst = 543, nstw = 139, nsts = 543
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PEs n.st n.stw n.sts n.g n.gw n.gs
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1 1085 277 1085 26529 3287 26529
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0 1085 277 1085 26529 3287 26529
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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 40 40 40 40 40 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 40 40 40
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Local number of cell to store the grid ( nnrx ) = 64000
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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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40 40 40 40 40 40 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 40 40 40
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Local number of cell to store the grid ( nnrx ) = 64000
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Number of x-y planes for each processors:
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nr3sl = 40
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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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20 20 20 20 20 20 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 20 20 20
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Local number of cell to store the grid ( nnrx ) = 8000
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unit vectors of box grid cell
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in real space: in reciprocal space:
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7.5000 0.0000 0.0000 1.0000 0.0000 0.0000
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0.0000 7.5000 0.0000 0.0000 1.0000 0.0000
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0.0000 0.0000 7.5000 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 13265 13265 13265
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Smooth Mesh
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PE Global(ngst) Local(ngs) MaxLocal(ngsx)
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1 13265 13265 13265
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Wave function Mesh
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PE Global(ngwt) Local(ngw) MaxLocal(ngwx)
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1 1644 1644 1644
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Small box Mesh
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ngb = 1644 not distributed to processors
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System geometry initialization
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------------------------------
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Scaled atomic positions from standard input
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Species 1 atoms = 2
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Si 0.000000 0.000000 0.000000
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Si 0.000000 0.000000 0.366667
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Pseudopotentials initialization
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-------------------------------
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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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dion
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0.3316 0.7421 0.0000
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0.7421 1.6623 0.0000
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0.0000 0.0000 0.1215
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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 [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 [A.U.] - Scf total energy (Kohn-Sham hamiltonian)
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ENTHAL [A.U.] - Enthalpy ( ETOT + P * V )
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ECONS [A.U.] - Enthalpy + kinetic energy of ions and cell
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ECONT [A.U.] - Constant of motion for the CP lagrangian
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formf: eself= 15.95769
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formf: vps(g=0)= -0.0013609 rhops(g=0)= -0.0011852
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formf: sum_g vps(g)= 0.1659896 sum_g rhops(g)= -0.7019316
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PERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. STATES
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cg_sub: missed minimum, case 3, iteration 3
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nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
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nfi tempp E -T.S-mu.nbsp +K_p #Iter
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Step 1 0 -7.57720 -7.71503 -7.71503 36
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Step 2 0 -7.57720 -7.71503 -7.71503 6
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Step 3 0 -7.57721 -7.71504 -7.71503 6
|
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Step 4 1 -7.57722 -7.71505 -7.71503 6
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Step 5 2 -7.57723 -7.71506 -7.71503 7
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Step 6 4 -7.57725 -7.71508 -7.71503 7
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||||
Step 7 6 -7.57728 -7.71509 -7.71504 7
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Step 8 8 -7.57731 -7.71511 -7.71504 7
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Step 9 10 -7.57734 -7.71514 -7.71504 9
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* Physical Quantities at step: 10
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eigenvalues at k-point: 0.000 0.000 0.000
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-10.78 -9.17 -4.57 -3.85 -3.85 -2.54 -2.54 -0.27
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|
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|
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Occupations :
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1.999924 1.999193 1.484559 0.998406 0.998406 0.254642 0.254642 0.010227
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|
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|
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total energy = -7.57738 a.u.
|
||||
kinetic energy = 2.45303 a.u.
|
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electrostatic energy = -9.30597 a.u.
|
||||
esr = 0.00000 a.u.
|
||||
eself = 15.95769 a.u.
|
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pseudopotential energy = -0.50534 a.u.
|
||||
n-l pseudopotential energy = 1.78836 a.u.
|
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exchange-correlation energy = -2.00746 a.u.
|
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average potential = 0.00000 a.u.
|
||||
|
||||
|
||||
|
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CELL_PARAMETERS
|
||||
15.00000000 0.00000000 0.00000000
|
||||
0.00000000 15.00000000 0.00000000
|
||||
0.00000000 0.00000000 15.00000000
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||||
|
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Total stress (GPa)
|
||||
0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.00000000
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||||
|
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ATOMIC_POSITIONS
|
||||
Si -0.333051E-06 0.138173E-06 0.233340E-02
|
||||
Si 0.333051E-06 -0.138173E-06 0.549767E+01
|
||||
|
||||
ATOMIC_VELOCITIES
|
||||
Si -0.400883E-08 0.212528E-08 0.492513E-04
|
||||
Si 0.400883E-08 -0.212528E-08 -0.492513E-04
|
||||
|
||||
Forces acting on atoms (au):
|
||||
Si 0.275266E-05 -0.110627E-05 0.265324E-01
|
||||
Si -0.356257E-06 0.133833E-05 -0.265456E-01
|
||||
|
||||
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
||||
|
||||
nfi tempp E -T.S-mu.nbsp +K_p #Iter
|
||||
Step 10 13 -7.57738 -7.71516 -7.71504 9
|
||||
Step 11 15 -7.57743 -7.71519 -7.71504 10
|
||||
Step 12 19 -7.57748 -7.71522 -7.71504 6
|
||||
Step 13 22 -7.57754 -7.71525 -7.71504 6
|
||||
Step 14 26 -7.57760 -7.71529 -7.71504 6
|
||||
Step 15 30 -7.57767 -7.71533 -7.71504 6
|
||||
Step 16 34 -7.57774 -7.71537 -7.71504 6
|
||||
Step 17 39 -7.57782 -7.71541 -7.71504 6
|
||||
Step 18 44 -7.57790 -7.71546 -7.71504 6
|
||||
cg_sub: missed minimum, case 2, iteration 3
|
||||
Step 19 49 -7.57797 -7.71551 -7.71504 6
|
||||
|
||||
* Physical Quantities at step: 20
|
||||
|
||||
|
||||
eigenvalues at k-point: 0.000 0.000 0.000
|
||||
-10.79 -9.16 -4.57 -3.85 -3.85 -2.54 -2.54 -0.25
|
||||
|
||||
|
||||
Occupations :
|
||||
1.999925 1.999182 1.484846 1.000959 1.000959 0.252111 0.252111 0.009907
|
||||
|
||||
|
||||
total energy = -7.57808 a.u.
|
||||
kinetic energy = 2.45379 a.u.
|
||||
electrostatic energy = -9.30659 a.u.
|
||||
esr = 0.00000 a.u.
|
||||
eself = 15.95769 a.u.
|
||||
pseudopotential energy = -0.50538 a.u.
|
||||
n-l pseudopotential energy = 1.78826 a.u.
|
||||
exchange-correlation energy = -2.00816 a.u.
|
||||
average potential = 0.00000 a.u.
|
||||
|
||||
|
||||
|
||||
CELL_PARAMETERS
|
||||
15.00000000 0.00000000 0.00000000
|
||||
0.00000000 15.00000000 0.00000000
|
||||
0.00000000 0.00000000 15.00000000
|
||||
|
||||
Total stress (GPa)
|
||||
0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.00000000
|
||||
|
||||
ATOMIC_POSITIONS
|
||||
Si -0.680533E-06 0.311005E-06 0.985619E-02
|
||||
Si 0.680533E-06 -0.311005E-06 0.549014E+01
|
||||
|
||||
ATOMIC_VELOCITIES
|
||||
Si -0.350190E-08 0.175760E-08 0.101263E-03
|
||||
Si 0.350190E-08 -0.175760E-08 -0.101263E-03
|
||||
|
||||
Forces acting on atoms (au):
|
||||
Si 0.133819E-06 -0.887605E-07 0.267221E-01
|
||||
Si -0.139418E-06 0.142406E-06 -0.267329E-01
|
||||
|
||||
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
||||
|
||||
nfi tempp E -T.S-mu.nbsp +K_p #Iter
|
||||
Step 20 55 -7.57808 -7.71556 -7.71504 6
|
||||
|
||||
|
||||
averaged quantities :
|
||||
ekinc ekin epot etot tempp
|
||||
0.00000 2.45299 -11.81879 -7.57749 19.3
|
||||
initialize : 0.53s CPU
|
||||
total_time : 930.81s CPU ( 20 calls, 46.540 s avg)
|
||||
formf : 0.07s CPU
|
||||
rhoofr : 197.46s CPU ( 2620 calls, 0.075 s avg)
|
||||
vofrho : 561.84s CPU ( 2620 calls, 0.214 s avg)
|
||||
dforce : 158.26s CPU ( 9872 calls, 0.016 s avg)
|
||||
gram : 0.19s CPU ( 313 calls, 0.001 s avg)
|
||||
newd : 2.48s CPU ( 2612 calls, 0.001 s avg)
|
||||
calbec : 0.67s CPU ( 1224 calls, 0.001 s avg)
|
||||
prefor : 1.44s CPU ( 3805 calls, 0.000 s avg)
|
||||
strucf : 0.02s CPU ( 21 calls, 0.001 s avg)
|
||||
nlfl : 0.00s CPU ( 20 calls, 0.000 s avg)
|
||||
nlfq : 0.01s CPU ( 20 calls, 0.000 s avg)
|
||||
nlsm1 : 0.67s CPU ( 1224 calls, 0.001 s avg)
|
||||
nlsm2 : 0.04s CPU ( 40 calls, 0.001 s avg)
|
||||
fft : 302.31s CPU ( 20960 calls, 0.014 s avg)
|
||||
ffts : 92.14s CPU ( 5240 calls, 0.018 s avg)
|
||||
fftw : 171.44s CPU ( 30224 calls, 0.006 s avg)
|
||||
|
||||
|
||||
======================== end cp ========================
|
||||
|
||||
|
||||
|
||||
CP : 15m31.69s CPU time
|
||||
|
||||
|
||||
This run was terminated on: 19:40: 7 22Oct2005
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
ELAPSED SECONDS: 1032.0
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
||||
MEMORY STATISTICS FROM PE(1) :
|
||||
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Reference in New Issue