mirror of https://gitlab.com/QEF/q-e.git
537 lines
27 KiB
Plaintext
537 lines
27 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: 16:10:18 28Apr2008
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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/pseudo/O_US.van
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file type is 1: Vanderbilt US PP
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============================================================
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| pseudopotential report for atomic species: 1 |
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| pseudo potential version 7 3 2 |
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------------------------------------------------------------
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| oxygen PBE exchange-corr |
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| z = 8. zv( 1) = 6. exfact = 5.00000 |
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| ifpcor = 0 atomic energy = -31.58351 Ry |
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| index orbital occupation energy |
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| 1 200 2.00 -1.76 |
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| 2 210 4.00 -0.66 |
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| rinner = 0.7000 0.7000 0.7000 |
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| new generation scheme: |
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| nbeta = 4 kkbeta = 519 rcloc = 1.0000 |
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| ibeta l epsilon rcut |
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| 1 0 -1.76 1.20 |
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| 2 0 -0.66 1.20 |
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| 3 1 -1.76 1.20 |
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| 4 1 -0.66 1.20 |
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============================================================
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Reading pseudopotential for specie # 2 from file :
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/home/giannozz/espresso/pseudo/H_US.van
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file type is 1: Vanderbilt US PP
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============================================================
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| pseudopotential report for atomic species: 2 |
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| pseudo potential version 7 3 2 |
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------------------------------------------------------------
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| hydrogen PBE exchange-corr |
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| z = 1. zv( 2) = 1. exfact = 5.00000 |
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| ifpcor = 0 atomic energy = -0.91772 Ry |
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| index orbital occupation energy |
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| 1 100 1.00 -0.48 |
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| rinner = 0.5000 |
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| new generation scheme: |
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| nbeta = 1 kkbeta = 271 rcloc = 0.6000 |
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| ibeta l epsilon rcut |
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| 1 0 -0.48 0.80 |
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============================================================
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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 = 100
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Print out every 100 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 = 4.00
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Electronic fictitious mass (emass) = 350.00
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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) = 2770.46 [AU]
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ibrav = 1
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alat = 20.00000000
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a1 = 20.00000000 0.00000000 0.00000000
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a2 = 0.00000000 20.00000000 0.00000000
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a3 = 0.00000000 0.00000000 20.00000000
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b1 = 0.05000000 0.00000000 0.00000000
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b2 = 0.00000000 0.05000000 0.00000000
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b3 = 0.00000000 0.00000000 0.05000000
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omega = 8000.00000000
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Energy Cut-offs
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---------------
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Ecutwfc = 25.0 Ry, Ecutrho = 100.0 Ry, Ecuts = 100.0 Ry
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Gcutwfc = 15.9 , Gcutrho = 31.8 Gcuts = 31.8
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NOTA BENE: refg, mmx = 0.050000 2400
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Eigenvalues calculated without the kinetic term contribution
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Orthog. with lagrange multipliers : eps = 0.50E-07, max = 250
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verlet algorithm for electron dynamics
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with friction frice = 0.1500 , 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= 0.020000
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Electronic states
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-----------------
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Number of Electron = 8, of States = 4
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Occupation numbers :
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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 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 = PBE (1434)
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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 = 1 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 0.50 (a.u.)
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10.000000 10.000000 10.000000
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Species 2 atoms = 2 mass = 3645.78 (a.u.), 2.00 (amu) rcmax = 0.50 (a.u.)
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11.732500 9.675700 10.000000
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9.675700 11.732500 10.000000
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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 = 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 20.0000 0.0000 0.0000 1.0000 0.0000 0.0000
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2 0.0000 20.0000 0.0000 0.0000 1.0000 0.0000
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3 0.0000 0.0000 20.0000 0.0000 0.0000 1.0000
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Stick Mesh
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----------
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nst = 1591, nstw = 397, nsts = 1591
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PEs n.st n.stw n.sts n.g n.gw n.gs
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1 3181 793 3181 135043 16879 135043
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0 3181 793 3181 135043 16879 135043
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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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64 64 64 64 64 64 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 64 64 64
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Local number of cell to store the grid ( nnrx ) = 262144
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Number of x-y planes for each processors:
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nr3l = 64
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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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64 64 64 64 64 64 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 64 64 64
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Local number of cell to store the grid ( nnrx ) = 262144
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Number of x-y planes for each processors:
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nr3sl = 64
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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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10 10 10 10 10 10 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 10 10 10
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Local number of cell to store the grid ( nnrx ) = 1000
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unit vectors of box grid cell
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in real space: in reciprocal space:
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3.1250 0.0000 0.0000 1.0000 0.0000 0.0000
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0.0000 3.1250 0.0000 0.0000 1.0000 0.0000
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0.0000 0.0000 3.1250 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 67522 67522 67522
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Smooth Mesh
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PE Global(ngst) Local(ngs) MaxLocal(ngsx)
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1 67522 67522 67522
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Wave function Mesh
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PE Global(ngwt) Local(ngw) MaxLocal(ngwx)
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1 8440 8440 8440
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Small box Mesh
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ngb = 243 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 0.500000E+00 0.500000E+00 0.500000E+00
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H 0.586625E+00 0.483785E+00 0.500000E+00
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H 0.483785E+00 0.586625E+00 0.500000E+00
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Pseudopotentials initialization
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-------------------------------
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nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 243 1
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519 3
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qqq
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-0.2814 -0.1752 0.0000 0.0000
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-0.1752 -0.1519 0.0000 0.0000
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0.0000 0.0000 3.4543 -1.8676
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0.0000 0.0000 -1.8676 0.9140
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nlinit nh(is), ngb, is, kkbeta, lmaxq = 1 243 2
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271 1
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qqq
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9.4958
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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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1.1855 -0.0482 0.0000 0.0000
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-0.0482 -0.1194 0.0000 0.0000
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0.0000 0.0000 24.3757 -18.2972
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0.0000 0.0000 -18.2972 13.6557
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Specie: 2
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1 indv= 1 ang. mom= 0
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dion
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3.3279
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------------------------DYNAMICS IN THE WANNIER BASIS--------------------------
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DYNAMICS PARAMETERS
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FICTITIOUS MASS PARAMETER USED FOR SPREAD OPTIMIZATION = 1500.0
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TIME STEP USED FOR DAMPED DYNAMICS = 5.0000000
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DAMPING COEFFICIENT USED FOR WANNIER FUNCTION SPREAD OPTIMIZATION = 0.3000000
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10 STEPS OF DAMPED MOLECULAR DYNAMICS FOR OPTIMIZATION OF THE SPREAD
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AVERAGE WANNIER FUNCTION SPREAD WRITTEN TO FORT.24
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INDIVIDUAL WANNIER FUNCTION SPREAD WRITTEN TO /h2o_mol.spr
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WANNIER CENTERS WRITTEN TO /h2o_mol.wfc
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SOME PERTINENT RUN-TIME INFORMATION WRITTEN TO FORT.27
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-------------------------------------------------------------------------------
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IBRAV SELECTED: 1
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WANNIER SETUP : check G vectors and weights
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inw = 1: 1 0 0 1.000000
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inw = 2: 0 1 0 1.000000
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inw = 3: 0 0 1 1.000000
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Translations to be done 3
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ibrav selected: 1
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1 : 1 0 0
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2 : 0 1 0
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3 : 0 0 1
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Translation 1 for 8440 G vectors
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Translation 2 for 8440 G vectors
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Translation 3 for 8440 G vectors
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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 = 4
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2.00 2.00 2.00 2.00
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formf: eself= 30.31961
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formf: vps(g=0)= -0.0002325 rhops(g=0)= -0.0007500
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formf: sum_g vps(g)= -0.4490836 sum_g rhops(g)= -4.2852036
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formf: vps(g=0)= -0.0000709 rhops(g=0)= -0.0001250
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formf: sum_g vps(g)= -0.7398336 sum_g rhops(g)= -0.7142006
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Delta V(G=0): 0.000785Ry, 0.021372eV
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from rhoofr: total integrated electronic density
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in g-space = 8.000000 in r-space = 8.000000
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nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
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1 1.25829 0.0 0.0 25.44319 25.44319 25.44319 26.70148 0.0000 0.0000 0.0000 0.0000
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2 15.17700 0.0 0.0 23.33716 23.33716 23.33716 38.51415 0.0000 0.0000 0.0000 0.0000
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3 3.49778 0.0 0.0 21.14457 21.14457 21.14457 24.64235 0.0000 0.0000 0.0000 0.0000
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4 5.21321 0.0 0.0 17.51144 17.51144 17.51144 22.72465 0.0000 0.0000 0.0000 0.0000
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5 7.78105 0.0 0.0 12.22781 12.22781 12.22781 20.00886 0.0000 0.0000 0.0000 0.0000
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6 10.61853 0.0 0.0 5.11692 5.11692 5.11692 15.73545 0.0000 0.0000 0.0000 0.0000
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7 12.06949 0.0 0.0 -2.92099 -2.92099 -2.92099 9.14850 0.0000 0.0000 0.0000 0.0000
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8 10.60587 0.0 0.0 -8.87104 -8.87104 -8.87104 1.73484 0.0000 0.0000 0.0000 0.0000
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9 7.37142 0.0 0.0 -11.26294 -11.26294 -11.26294 -3.89152 0.0000 0.0000 0.0000 0.0000
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10 4.55446 0.0 0.0 -11.71980 -11.71980 -11.71980 -7.16534 0.0000 0.0000 0.0000 0.0000
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11 2.82583 0.0 0.0 -11.84430 -11.84430 -11.84430 -9.01847 0.0000 0.0000 0.0000 0.0000
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12 2.23533 0.0 0.0 -12.31820 -12.31820 -12.31820 -10.08287 0.0000 0.0000 0.0000 0.0000
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13 2.12535 0.0 0.0 -13.14270 -13.14270 -13.14270 -11.01735 0.0000 0.0000 0.0000 0.0000
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14 1.88229 0.0 0.0 -14.02649 -14.02649 -14.02649 -12.14420 0.0000 0.0000 0.0000 0.0000
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15 1.52290 0.0 0.0 -14.73330 -14.73330 -14.73330 -13.21041 0.0000 0.0000 0.0000 0.0000
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16 1.18944 0.0 0.0 -15.20365 -15.20365 -15.20365 -14.01421 0.0000 0.0000 0.0000 0.0000
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17 0.94438 0.0 0.0 -15.49497 -15.49497 -15.49497 -14.55059 0.0000 0.0000 0.0000 0.0000
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18 0.80024 0.0 0.0 -15.69271 -15.69271 -15.69271 -14.89247 0.0000 0.0000 0.0000 0.0000
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19 0.73833 0.0 0.0 -15.85982 -15.85982 -15.85982 -15.12149 0.0000 0.0000 0.0000 0.0000
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20 0.72165 0.0 0.0 -16.02451 -16.02451 -16.02451 -15.30287 0.0000 0.0000 0.0000 0.0000
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21 0.69948 0.0 0.0 -16.18980 -16.18980 -16.18980 -15.49033 0.0000 0.0000 0.0000 0.0000
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22 0.62064 0.0 0.0 -16.34849 -16.34849 -16.34849 -15.72786 0.0000 0.0000 0.0000 0.0000
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23 0.48480 0.0 0.0 -16.49381 -16.49381 -16.49381 -16.00901 0.0000 0.0000 0.0000 0.0000
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24 0.34951 0.0 0.0 -16.62277 -16.62277 -16.62277 -16.27326 0.0000 0.0000 0.0000 0.0000
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25 0.26224 0.0 0.0 -16.73507 -16.73507 -16.73507 -16.47283 0.0000 0.0000 0.0000 0.0000
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26 0.22268 0.0 0.0 -16.83117 -16.83117 -16.83117 -16.60849 0.0000 0.0000 0.0000 0.0000
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27 0.20360 0.0 0.0 -16.91158 -16.91158 -16.91158 -16.70798 0.0000 0.0000 0.0000 0.0000
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28 0.18219 0.0 0.0 -16.97705 -16.97705 -16.97705 -16.79485 0.0000 0.0000 0.0000 0.0000
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29 0.15210 0.0 0.0 -17.02890 -17.02890 -17.02890 -16.87680 0.0000 0.0000 0.0000 0.0000
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30 0.11839 0.0 0.0 -17.06908 -17.06908 -17.06908 -16.95070 0.0000 0.0000 0.0000 0.0000
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31 0.08849 0.0 0.0 -17.09985 -17.09985 -17.09985 -17.01136 0.0000 0.0000 0.0000 0.0000
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32 0.06707 0.0 0.0 -17.12335 -17.12335 -17.12335 -17.05628 0.0000 0.0000 0.0000 0.0000
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33 0.05499 0.0 0.0 -17.14140 -17.14140 -17.14140 -17.08640 0.0000 0.0000 0.0000 0.0000
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34 0.05044 0.0 0.0 -17.15532 -17.15532 -17.15532 -17.10488 0.0000 0.0000 0.0000 0.0000
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35 0.05046 0.0 0.0 -17.16609 -17.16609 -17.16609 -17.11563 0.0000 0.0000 0.0000 0.0000
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36 0.05220 0.0 0.0 -17.17439 -17.17439 -17.17439 -17.12219 0.0000 0.0000 0.0000 0.0000
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37 0.05361 0.0 0.0 -17.18076 -17.18076 -17.18076 -17.12714 0.0000 0.0000 0.0000 0.0000
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38 0.05363 0.0 0.0 -17.18559 -17.18559 -17.18559 -17.13196 0.0000 0.0000 0.0000 0.0000
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39 0.05197 0.0 0.0 -17.18921 -17.18921 -17.18921 -17.13724 0.0000 0.0000 0.0000 0.0000
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40 0.04888 0.0 0.0 -17.19189 -17.19189 -17.19189 -17.14301 0.0000 0.0000 0.0000 0.0000
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41 0.04476 0.0 0.0 -17.19385 -17.19385 -17.19385 -17.14909 0.0000 0.0000 0.0000 0.0000
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42 0.04003 0.0 0.0 -17.19529 -17.19529 -17.19529 -17.15526 0.0000 0.0000 0.0000 0.0000
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43 0.03502 0.0 0.0 -17.19636 -17.19636 -17.19636 -17.16134 0.0000 0.0000 0.0000 0.0000
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44 0.02997 0.0 0.0 -17.19717 -17.19717 -17.19717 -17.16720 0.0000 0.0000 0.0000 0.0000
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45 0.02509 0.0 0.0 -17.19782 -17.19782 -17.19782 -17.17273 0.0000 0.0000 0.0000 0.0000
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46 0.02053 0.0 0.0 -17.19836 -17.19836 -17.19836 -17.17783 0.0000 0.0000 0.0000 0.0000
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47 0.01640 0.0 0.0 -17.19879 -17.19879 -17.19879 -17.18239 0.0000 0.0000 0.0000 0.0000
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48 0.01279 0.0 0.0 -17.19915 -17.19915 -17.19915 -17.18637 0.0000 0.0000 0.0000 0.0000
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49 0.00972 0.0 0.0 -17.19944 -17.19944 -17.19944 -17.18972 0.0000 0.0000 0.0000 0.0000
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50 0.00720 0.0 0.0 -17.19967 -17.19967 -17.19967 -17.19248 0.0000 0.0000 0.0000 0.0000
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51 0.00518 0.0 0.0 -17.19985 -17.19985 -17.19985 -17.19467 0.0000 0.0000 0.0000 0.0000
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52 0.00363 0.0 0.0 -17.20000 -17.20000 -17.20000 -17.19637 0.0000 0.0000 0.0000 0.0000
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53 0.00246 0.0 0.0 -17.20011 -17.20011 -17.20011 -17.19765 0.0000 0.0000 0.0000 0.0000
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54 0.00161 0.0 0.0 -17.20019 -17.20019 -17.20019 -17.19858 0.0000 0.0000 0.0000 0.0000
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55 0.00102 0.0 0.0 -17.20026 -17.20026 -17.20026 -17.19924 0.0000 0.0000 0.0000 0.0000
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56 0.00060 0.0 0.0 -17.20032 -17.20032 -17.20032 -17.19972 0.0000 0.0000 0.0000 0.0000
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57 0.00035 0.0 0.0 -17.20036 -17.20036 -17.20036 -17.20000 0.0000 0.0000 0.0000 0.0000
|
|
58 0.00020 0.0 0.0 -17.20039 -17.20039 -17.20039 -17.20019 0.0000 0.0000 0.0000 0.0000
|
|
59 0.00011 0.0 0.0 -17.20041 -17.20041 -17.20041 -17.20030 0.0000 0.0000 0.0000 0.0000
|
|
60 0.00006 0.0 0.0 -17.20043 -17.20043 -17.20043 -17.20036 0.0000 0.0000 0.0000 0.0000
|
|
61 0.00004 0.0 0.0 -17.20044 -17.20044 -17.20044 -17.20040 0.0000 0.0000 0.0000 0.0000
|
|
62 0.00003 0.0 0.0 -17.20045 -17.20045 -17.20045 -17.20042 0.0000 0.0000 0.0000 0.0000
|
|
63 0.00002 0.0 0.0 -17.20046 -17.20046 -17.20046 -17.20044 0.0000 0.0000 0.0000 0.0000
|
|
64 0.00002 0.0 0.0 -17.20046 -17.20046 -17.20046 -17.20044 0.0000 0.0000 0.0000 0.0000
|
|
65 0.00002 0.0 0.0 -17.20047 -17.20047 -17.20047 -17.20045 0.0000 0.0000 0.0000 0.0000
|
|
66 0.00002 0.0 0.0 -17.20047 -17.20047 -17.20047 -17.20045 0.0000 0.0000 0.0000 0.0000
|
|
67 0.00002 0.0 0.0 -17.20047 -17.20047 -17.20047 -17.20045 0.0000 0.0000 0.0000 0.0000
|
|
68 0.00001 0.0 0.0 -17.20047 -17.20047 -17.20047 -17.20046 0.0000 0.0000 0.0000 0.0000
|
|
69 0.00001 0.0 0.0 -17.20047 -17.20047 -17.20047 -17.20047 0.0000 0.0000 0.0000 0.0000
|
|
70 0.00000 0.0 0.0 -17.20047 -17.20047 -17.20047 -17.20047 0.0000 0.0000 0.0000 0.0000
|
|
71 0.00000 0.0 0.0 -17.20047 -17.20047 -17.20047 -17.20047 0.0000 0.0000 0.0000 0.0000
|
|
72 0.00000 0.0 0.0 -17.20047 -17.20047 -17.20047 -17.20047 0.0000 0.0000 0.0000 0.0000
|
|
73 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20047 0.0000 0.0000 0.0000 0.0000
|
|
74 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20047 0.0000 0.0000 0.0000 0.0000
|
|
75 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20047 0.0000 0.0000 0.0000 0.0000
|
|
76 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000
|
|
77 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000
|
|
78 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000
|
|
79 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000
|
|
80 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000
|
|
81 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000
|
|
82 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000
|
|
83 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000
|
|
84 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000
|
|
85 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000
|
|
86 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000
|
|
87 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000
|
|
88 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000
|
|
89 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000
|
|
90 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000
|
|
91 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000
|
|
92 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000
|
|
93 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000
|
|
94 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000
|
|
95 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000
|
|
96 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000
|
|
97 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000
|
|
98 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000
|
|
99 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000
|
|
|
|
* Physical Quantities at step: 100
|
|
|
|
from rhoofr: total integrated electronic density
|
|
in g-space = 8.000000 in r-space = 8.000000
|
|
|
|
|
|
|
|
total energy = -17.20048 Hartree a.u.
|
|
kinetic energy = 7.93847 Hartree a.u.
|
|
electrostatic energy = -23.67313 Hartree a.u.
|
|
esr = 0.00288 Hartree a.u.
|
|
eself = 30.31961 Hartree a.u.
|
|
pseudopotential energy = -1.79469 Hartree a.u.
|
|
n-l pseudopotential energy = 4.56995 Hartree a.u.
|
|
exchange-correlation energy = -4.24107 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-25.51 -13.63 -8.89 -7.26
|
|
|
|
Allocated memory (kb) = 87980
|
|
|
|
CELL_PARAMETERS
|
|
20.00000000 0.00000000 0.00000000
|
|
0.00000000 20.00000000 0.00000000
|
|
0.00000000 0.00000000 20.00000000
|
|
|
|
System Density [g/cm^3] : 0.0280
|
|
|
|
|
|
Center of mass square displacement (a.u.): 0.000000
|
|
|
|
ATOMIC_POSITIONS
|
|
O 0.100000E+02 0.100000E+02 0.100000E+02
|
|
H 0.117325E+02 0.967570E+01 0.100000E+02
|
|
H 0.967570E+01 0.117325E+02 0.100000E+02
|
|
|
|
ATOMIC_VELOCITIES
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
|
1 0.00 0.0000
|
|
2 0.00 0.0000
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
|
100 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000
|
|
|
|
writing restart file: /h2o_mol_50.save
|
|
restart file written in 0.070 sec.
|
|
|
|
|
|
|
|
Averaged Physical Quantities
|
|
accomulated this run
|
|
ekinc : 0.97257 0.97257 (AU)
|
|
ekin : 8.73327 8.73327 (AU)
|
|
epot : -27.52343 -27.52343 (AU)
|
|
total energy : -14.45147 -14.45147 (AU)
|
|
temperature : 0.00000 0.00000 (K )
|
|
enthalpy : -14.45147 -14.45147 (AU)
|
|
econs : -14.45147 -14.45147 (AU)
|
|
pressure : 0.00000 0.00000 (Gpa)
|
|
volume : 8000.00000 8000.00000 (AU)
|
|
|
|
|
|
initialize : 1.52s CPU
|
|
total_time : 47.49s CPU ( 100 calls, 0.475 s avg)
|
|
formf : 0.05s CPU
|
|
rhoofr : 9.68s CPU ( 101 calls, 0.096 s avg)
|
|
vofrho : 32.04s CPU ( 101 calls, 0.317 s avg)
|
|
dforce : 5.38s CPU ( 202 calls, 0.027 s avg)
|
|
calphi : 0.10s CPU ( 101 calls, 0.001 s avg)
|
|
ortho : 0.30s CPU ( 101 calls, 0.003 s avg)
|
|
ortho_iter : 0.00s CPU ( 101 calls, 0.000 s avg)
|
|
rsg : 0.01s CPU ( 101 calls, 0.000 s avg)
|
|
rhoset : 0.01s CPU ( 101 calls, 0.000 s avg)
|
|
updatc : 0.02s CPU ( 101 calls, 0.000 s avg)
|
|
gram : 0.00s CPU
|
|
newd : 0.09s CPU ( 101 calls, 0.001 s avg)
|
|
calbec : 0.00s CPU ( 102 calls, 0.000 s avg)
|
|
prefor : 0.09s CPU ( 101 calls, 0.001 s avg)
|
|
strucf : 0.00s CPU
|
|
rhov : 2.31s CPU ( 101 calls, 0.023 s avg)
|
|
nlsm1 : 0.24s CPU ( 304 calls, 0.001 s avg)
|
|
fft : 14.72s CPU ( 909 calls, 0.016 s avg)
|
|
ffts : 3.29s CPU ( 202 calls, 0.016 s avg)
|
|
fftw : 6.05s CPU ( 606 calls, 0.010 s avg)
|
|
fftb : 0.22s CPU ( 15339 calls, 0.000 s avg)
|
|
|
|
|
|
|
|
CP : 49.89s CPU time, 53.25s wall time
|
|
|
|
|
|
This run was terminated on: 16:11:11 28Apr2008
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|
|
Wannier functions spreads...
|
|
0.5454020
|
|
0.5452435
|
|
0.4616614
|
|
0.4616525
|
|
Wannier functions centers...
|
|
9.816397 9.816372 9.505523
|
|
9.811334 9.811391 10.489287
|
|
9.885149 10.951626 10.002261
|
|
10.951626 9.885121 10.002329
|