[DFTB-Plus-User] (no subject)
veerpal kaur dhiman
v.veerpal.h at gmail.com
Mon Jan 19 13:03:40 CET 2015
Dear sir,
i have done lattice optimization of As2S3 with following program :
Geometry = GenFormat {
5 S
As S
1 1 0.2647 0.1917 0.862
2 1 0.4868 0.3212 0.3607
3 2 0.4015 0.1213 0.5081
4 2 0.3474 0.3972 0.0101
5 2 0.1223 0.2935 0.5590
0.000 0.000 0.000
11.474 0 0
0 9.577 0
0 0 4.256
}
Driver = ConjugateGradient {
MovedAtoms = 1:-1
MaxForceComponent = 1e-4
MaxSteps = 500
LatticeOpt = Yes
FixAngles = Yes
OutputPrefix = "geom.out"
}
Hamiltonian = DFTB {
SCC = No
SlaterKosterFiles {
As-As = "As-As.skf"
As-S = "As-S.skf"
S-As = "S-As.skf"
S-S = "S-S.skf"
}
MaxAngularMomentum {
As = "p"
S = "p"
}
Filling = Fermi {
Temperature [Kelvin] = 0
}
KPointsAndWeights = SupercellFolding {
1 0 0
0 1 0
0 0 2
0.5 0.5 0.5
}
}
Options {}
ParserOptions {
ParserVersion = 4
}
and i got the optimized coordinates in the "geom.out" file as given below :
5
** Geometry step: 309, Lattice step: 10
As -0.20642746 -0.34931126 1.07003390
As 2.55293747 0.33664524 -0.66736509
S 2.04306238 -1.10134525 1.07003321
S 0.33058893 1.07743972 -0.66736081
S -3.09805050 1.36105109 1.07240009
which are quite different from the given coorinates in the starting of the
program .
I learnt that the optimized coordinated should not much differ from the
original coordinates . Also the structure made in vesta with optimized
coorinates is wrong while that made with the given coordinates is correct.
My questions are:
1. Is my program is correct or not?
2. Is it necessary to give LatticeOpt=Yes and FixAngles =Yes in driver of
the program?
3. Is it correct to give SCC= No?
4. Are the given k points correct?
Kindly give me any ideas .
Thanks a lot
Veerpal Kaur
Panjab University
Chandigarh.
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