I am investgating the interaction between H2S and Pd111.
I want to get the DOS in adsorbed state.
So I tried to do as the vasp manual.
Before the calculation of DOS in slab model, I calculate the DOS of H2S in isolated state. The only Kpoint ( Gamma ) was used for H2S molecular model. And I did calculation for slab model.
At first, I did SC calculation. The Kpoints of 3X3X1 was used.
At second, I did non-SC calculation ( ICHARG = 11 ). The Kpoints of 10X10X1 was used.
I compared the DOS of H2S, however, the S bend(about -19eV) of sulfur was disappeared.
So I don't know what is problem.
p.s)
The size of unit cell is
2.1210 0.000 0.000
1.06054693 1.83681278 0.0000
0.0000 0.0000 4.444000
Thanks
Kpoints and DOS Calculation
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sch28181
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Kpoints and DOS Calculation
Last edited by sch28181 on Fri Feb 19, 2010 3:55 am, edited 1 time in total.
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support_vasp
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Re: Kpoints and DOS Calculation
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