RWIGS and Volume of Typ
Posted: Thu Jul 14, 2005 11:24 am
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
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