hello siesta user,
i am calculating for Sn liq by using nose algorithm. Here i arrange 125 atoms
in cube and doing MD Nose
I calculate for target temperature of 100 k.....
and final MD step till 500
but after 500 MD's the structure get very very less distorted and looks very
similar to cubic.....
So my question is 1. why the atoms dont move to appreciable extend....
2. in my fdf file what else i add or modified to get the correct answer....
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Why delete messages? Unlimited storage is just a click away.# $Id: ptn.fdf,v 1.1 1999/04/20 14:43:44 emilio Exp $
# -----------------------------------------------------------------------------
# FDF fo
#
# E. Artacho, April 1999
# -----------------------------------------------------------------------------
SystemName Sn
SystemLabel Sn
NumberOfAtoms 125
NumberOfSpecies 1
%block ChemicalSpeciesLabel
1 50 Sn
%endblock ChemicalSpeciesLabel
PAO.BasisType split
#PAO.BasisSize DZP
PAO.EnergyShift 0.1 eV
PAO.SplitNorm 0.2000
%block PAO.Basis # Define Basis set
Sn 3 # Species label, number of l-shells
n=5 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
5.830 4.597
1.000 1.000
n=5 1 2 # n, l, Nzeta
7.675 5.545
1.000 1.000
n=4 2 1 # n, l, Nzeta
3.449
1.000
%endblock PAO.Basis
LatticeConstant 3.0445262 Ang
#LatticeConstant 26.02763754 Ang
#%block SuperCell
# 6 0 0
# 0 5 0
# 0 0 5
#%endblock SuperCell
%block LatticeVectors
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
%endblock LatticeVectors
MeshCutoff 315.0 Ry
# SCF options
MaxSCFIterations 500 # Maximum number of SCF iter
DM.MixingWeight 0.3 # New DM amount for next SCF cycle
DM.Tolerance 1.d-4 # Tolerance in maximum difference
DM.NumberPulay 8 # Number of pulay mixing steps
DM.UseSaveDM .false. # tells if already existing density
matrix is to be used or not
WriteCoorXmol .true.
WriteMullikenPop 1
WriteForces .true.
ElectronicTemperature 30 meV
xc.functional LDA
xc.authors CA
WriteCoorStep .true.
AtomCoorFormatOut Ang
SolutionMethod Diagon # OrderN or Diagon
#AtomicCoordinatesFormat Fractional
#%block AtomicCoordinatesAndAtomicSpecies
# 0.0000 0.0000 0.0000 1
#%endblock AtomicCoordinatesAndAtomicSpecies
# 0.2500 0.2500 0.2500 1
MD.UseSaveXV .true.
MD.UseStructFile .true.
MD.TypeOfRun Nose # Type of dynamics:
MD.LengthTimeStep 0.1 fs
MD.InitialTimeStep 195
MD.FinalTimeStep 500
MD.InitialTemperature 100 K
MD.TargetTemperature 100 K
MD.TauRelax 100 fs
Diag.ParallelOverK .true.
#MD.UseSaveXV .true.
#%block kgrid_Monkhorst_Pack
# 8 0 0 0.0
# 0 8 0 0.0
# 0 0 8 0.0
#%endblock kgrid_Monkhorst_Pack
