Dear All,
In the POTCAR build from default potpaw_GGA (POTCAR.Z) for Co the valance electrons (total 9) are given as d8 s1. I want to use d7 s2. How can i change it?? Is that, I have to modify V_RHFIN.Z ?? If so how can I rebuild the POTCAR for Co thereafter??
Need Help.
Regards,
Saurabh ..
About POTCAR
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saurabh@iacs
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About POTCAR
Last edited by saurabh@iacs on Thu Sep 20, 2007 8:35 pm, edited 1 time in total.
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About POTCAR
you cannot modify or change the POTCAR file, the generation package for the potentials is not distributed, without exception .
For different electronic configurations of free atoms, read the "Atoms"
chapter in the Examples part of the handbook how to do it. For bulk environment, d8s1 is the electronic ground state configuration
For different electronic configurations of free atoms, read the "Atoms"
chapter in the Examples part of the handbook how to do it. For bulk environment, d8s1 is the electronic ground state configuration
Last edited by admin on Tue Sep 25, 2007 11:12 am, edited 1 time in total.