mirror of https://gitlab.com/QEF/q-e.git
370 lines
14 KiB
Plaintext
370 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: 4.0 - 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: 16:21:53 28Apr2008
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Serial Build
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Message from routine system_checkin :
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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/giannozz/espresso/pseudo/Si.pbe-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 = 5
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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) = 7781.11 [AU]
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ibrav = 8
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alat = 10.00000000
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a1 = 10.00000000 0.00000000 0.00000000
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a2 = 0.00000000 10.00000000 0.00000000
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a3 = 0.00000000 0.00000000 15.00000000
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b1 = 0.10000000 0.00000000 0.00000000
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b2 = 0.00000000 0.10000000 0.00000000
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b3 = 0.00000000 0.00000000 0.06666667
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omega = 1500.00000000
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========================================
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| CONJUGATE GRADIENT |
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========================================
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| iterations = 250 |
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| conv_thr = 0.00000100000 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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ensemble-DFT calculation = T
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grand-canonical calculation = F
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=====================================
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| ensemble-DFT parameters |
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=====================================
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| ninner = 8 |
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| etemp = 0.02500 a.u. |
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| ismear = 2 |
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| fermi energy = 0.00000 a.u. |
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=====================================
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Energy Cut-offs
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---------------
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Ecutwfc = 15.0 Ry, Ecutrho = 60.0 Ry, Ecuts = 60.0 Ry
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Gcutwfc = 6.2 , Gcutrho = 12.3 Gcuts = 12.3
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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 = 51197.65 (a.u.), 28.09 (amu) 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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internal stress tensor calculated
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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 10.0000 0.0000 0.0000 1.0000 0.0000 0.0000
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2 0.0000 10.0000 0.0000 0.0000 1.0000 0.0000
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3 0.0000 0.0000 15.0000 0.0000 0.0000 0.6667
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Stick Mesh
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----------
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nst = 241, nstw = 61, nsts = 241
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PEs n.st n.stw n.sts n.g n.gw n.gs
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1 481 121 481 11725 1467 11725
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0 481 121 481 11725 1467 11725
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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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25 25 40 25 25 40 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 25 25 40
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Local number of cell to store the grid ( nnrx ) = 25000
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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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25 25 40 25 25 40 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 25 25 40
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Local number of cell to store the grid ( nnrx ) = 25000
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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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8.0000 0.0000 0.0000 1.0000 0.0000 0.0000
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0.0000 8.0000 0.0000 0.0000 1.0000 0.0000
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0.0000 0.0000 7.5000 0.0000 0.0000 1.0667
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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 5863 5863 5863
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Smooth Mesh
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PE Global(ngst) Local(ngs) MaxLocal(ngsx)
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1 5863 5863 5863
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Wave function Mesh
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PE Global(ngwt) Local(ngw) MaxLocal(ngwx)
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1 734 734 734
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Small box Mesh
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ngb = 1880 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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Si 0.000000E+00 0.000000E+00 0.000000E+00
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Si 0.000000E+00 0.000000E+00 0.366667E+00
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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 [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 = 8
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1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
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formf: eself= 15.95769
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formf: vps(g=0)= -0.0030619 rhops(g=0)= -0.0026667
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formf: sum_g vps(g)= 0.1655508 sum_g rhops(g)= -0.7026660
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Delta V(G=0): 0.010723Ry, 0.291796eV
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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 -7.56896 -7.70161 -7.70161 57
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Step 2 0 -7.56896 -7.70162 -7.70161 6
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Step 3 0 -7.56896 -7.70162 -7.70161 6
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Step 4 1 -7.56897 -7.70163 -7.70161 6
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* Physical Quantities at step: 5
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Occupations :
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1.999949 1.999451 1.627654 0.933501 0.933495 0.245845 0.245843 0.014262
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total energy = -7.56899 Hartree a.u.
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kinetic energy = 2.49378 Hartree a.u.
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electrostatic energy = -9.31510 Hartree a.u.
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esr = 0.00000 Hartree a.u.
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eself = 15.95769 Hartree a.u.
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pseudopotential energy = -0.50588 Hartree a.u.
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n-l pseudopotential energy = 1.77984 Hartree a.u.
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exchange-correlation energy = -2.02163 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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-9.73 -8.12 -3.55 -2.45 -2.45 -1.20 -1.20 0.82
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Allocated memory (kb) = 19788
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CELL_PARAMETERS
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10.00000000 0.00000000 0.00000000
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0.00000000 10.00000000 0.00000000
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0.00000000 0.00000000 15.00000000
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System Density [g/cm^3] : 0.4196
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Center of mass square displacement (a.u.): 0.000000
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Total stress (GPa)
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0.27247551 -0.00021012 0.00031682
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-0.00021012 0.27231049 -0.00011295
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0.00031682 -0.00011294 -4.63131119
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ATOMIC_POSITIONS
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Si 0.142692E-06 0.371963E-06 0.507901E-03
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Si -0.142692E-06 -0.371963E-06 0.549949E+01
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ATOMIC_VELOCITIES
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Si 0.923356E-09 0.915024E-08 0.228535E-04
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Si -0.923356E-09 -0.915024E-08 -0.228535E-04
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Forces acting on atoms (au):
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Si -0.135878E-04 -0.104167E-04 0.259769E-01
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Si 0.135878E-04 0.104167E-04 -0.259769E-01
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Partial temperatures (for each ionic specie)
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Species Temp (K) Mean Square Displacement (a.u.)
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1 2.81 0.0000
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Step 5 2 -7.56899 -7.70164 -7.70162 6
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writing restart file: /Si_dimer_50.save
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restart file written in 0.037 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 : 2.49365 2.49365 (AU)
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epot : -11.84246 -11.84246 (AU)
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total energy : -7.56897 -7.56897 (AU)
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temperature : 1.14681 1.14681 (K )
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enthalpy : 0.00000 0.00000 (AU)
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econs : -7.70161 -7.70161 (AU)
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pressure : -1.36311 -1.36311 (Gpa)
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volume : 1500.00000 1500.00000 (AU)
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initialize : 0.41s CPU
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total_time : 72.39s CPU ( 5 calls, 14.477 s avg)
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formf : 0.03s CPU
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rhoofr : 12.98s CPU ( 2115 calls, 0.006 s avg)
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vofrho : 55.02s CPU ( 2115 calls, 0.026 s avg)
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dforce : 3.45s CPU ( 2916 calls, 0.001 s avg)
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calphi : 0.01s CPU ( 81 calls, 0.000 s avg)
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gram : 0.02s CPU ( 161 calls, 0.000 s avg)
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newd : 0.01s CPU ( 729 calls, 0.000 s avg)
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calbec : 0.07s CPU ( 560 calls, 0.000 s avg)
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prefor : 0.00s CPU ( 92 calls, 0.000 s avg)
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strucf : 0.00s CPU ( 6 calls, 0.000 s avg)
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nlfl : 0.00s CPU ( 5 calls, 0.000 s avg)
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nlfq : 0.00s CPU ( 5 calls, 0.000 s avg)
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nlsm1 : 0.07s CPU ( 560 calls, 0.000 s avg)
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nlsm2 : 0.00s CPU ( 10 calls, 0.000 s avg)
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fft : 15.34s CPU ( 16920 calls, 0.001 s avg)
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ffts : 3.78s CPU ( 4230 calls, 0.001 s avg)
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fftw : 7.14s CPU ( 14292 calls, 0.000 s avg)
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runcg_uspp : 72.38s CPU ( 5 calls, 14.477 s avg)
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inner_loop : 66.42s CPU ( 81 calls, 0.820 s avg)
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rotate : 0.23s CPU ( 2115 calls, 0.000 s avg)
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calcmt : 0.00s CPU ( 157 calls, 0.000 s avg)
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pc2 : 0.04s CPU ( 228 calls, 0.000 s avg)
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pcdaga2 : 0.02s CPU ( 76 calls, 0.000 s avg)
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xminus1 : 0.00s CPU ( 152 calls, 0.000 s avg)
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emass_p_tpa : 0.00s CPU ( 5 calls, 0.000 s avg)
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CP : 1m12.84s CPU time, 1m18.47s wall time
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This run was terminated on: 16:23:12 28Apr2008
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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