The forces are in eV/Ang (per iofa.f)
Daniel J. Backlund
Texas Tech University - Physics
[email protected]
________________________________________
From: Руслан Жачук [[email protected]]
Sent: Thursday, March 18, 2010 7:19 AM
To: [email protected]
Subject: [SIESTA-L] unit of forces in *.FA file
Dear siesta users,
Can you please tell me what are units used (Ry/Bohr or eV/Ang) in FA file
below:
6
1 0.000005 0.000029 0.793345
2 -0.000005 -0.000031 -0.790512
3 0.000027 0.000026 0.790686
4 -0.000024 -0.000028 -0.790683
5 0.000012 -0.000006 0.790512
6 -0.000012 0.000004 -0.793389
The *.fdf file used is below:
SystemName Si-bulk-1x1
SystemLabel Si-bulk-1x1
# Basis
PAO.BasisType split
PAO.EnergyShift 100 meV
%block PAO.BasisSizes
Si-lda DZP
%endblock PAO.BasisSizes
PAO.SplitNorm 0.25
%block kgrid_Monkhorst_Pack
16 0 0 0.5
0 16 0 0.5
0 0 4 0.5
%endblock kgrid_Monkhorst_Pack
XC.functional LDA
XC.authors CA
MeshCutoff 200. Ry
# SCF options
MaxSCFIterations 500
DM.MixingWeight 0.1
DM.Tolerance 1.d-6
DM.UseSaveDM .true.
DM.NumberPulay 6
Diag.DivideAndConquer .false.
SolutionMethod diagon
ElectronicTemperature 20 meV
LatticeConstant 1.0 Ang
%block LatticeVectors
3.640893 0.0 0.0
1.820446 3.153106 0.0
0.0 0.0 9.387715
%endblock LatticeVectors
NumberOfAtoms 6
NumberOfSpecies 1
%block ChemicalSpeciesLabel
1 14 Si-lda
%endblock ChemicalSpeciesLabel
AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
0 0 7.040794 1
1.820446 1.051036 6.258482 1
1.820446 1.051036 3.911553 1
3.640893 2.102072 3.129241 1
3.640893 2.102072 0.782312 1
0 0 0 1
%endblock AtomicCoordinatesAndAtomicSpecies
