I am calculating the PDOS. I have tried different values for RWIGS but cannot make the Volume of Typ close to 100%. I have tried the vlaues in the POTCAR, the covalent radius from theperiodic table and half of the distance of nearest neighbours, but the volume of Typ keep at a very low value.
Here is a Typical eaxmple:
Volume of Typ 1: 30.4%
Volume of Typ 2: 28.8%
Volume of Typ 3: 12.3%
Can anyone give me a reason?
Thanks
RWIGS and Volume of Typ
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bruent
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RWIGS and Volume of Typ
Last edited by bruent on Thu Jul 14, 2005 11:24 am, edited 1 time in total.
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mqian
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RWIGS and Volume of Typ
Because of the overlapping between atoms
Last edited by mqian on Thu Jul 14, 2005 8:39 pm, edited 1 time in total.
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bruent
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RWIGS and Volume of Typ
problem is how to improve the volume close to 100%
Last edited by bruent on Fri Jul 15, 2005 7:43 am, edited 1 time in total.
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lazewski
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RWIGS and Volume of Typ
It is simple academic exercise. You have volume of the supercell and RWIGS, and you must solve equation like: V = a^3 * 4/3 * pi *(sum [N_i * RWIG_i^3]), where N_i and RWIG_i are number and radius of appropriate atom kind, respectively. a is wonted scaling factor of all RWIG_i defined in INCAR file.
Last edited by lazewski on Mon Jul 18, 2005 8:02 am, edited 1 time in total.