[Wien] lapw5.def

[shahnaz sehati]

Dear all

 

The purpose of my calculations is to get quantity “mean inner potential of GaN”. So I need coulomb potential, I calculate it by running ‘x lapw0’. And I need ‘r’ for each coulomb potential, so I edit the file ‘lapw5.def’ and replace ‘GaN.clmval’ by ‘GaN.vcoul’ also change ‘npy’ in ‘GaN.in5c’ to “1”. But I couldn't find ‘r’ for each coulomb potential. I can’t understand what ‘L’ and ‘M’ means in ‘GaN.vcoul’.  

 

Regards   




		
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