[Wien] electron density plots

ali Saadi saadialiyahu at yahoo.com
Thu Feb 17 16:58:46 CET 2005


Dear Leonardo Pisani,
 
Thank you very much for your explanation. But i am still a little confused regarding the values of emin and eval that i should use to substitute in the case.in2. Is it right to take this values simple from the DOS plots or files in Ry units (emin=lower limit and eval=the highest limit)?  Or i have to check the emin in the case.scf, following the explanation in 3.11.1 for the TiC case, in this case how is the eval value should be determined?  
 
Thank you for your help,
Ali.

Leonardo Pisani <pisani at itp.uni-frankfurt.de> wrote:
Dear Ali Saadi,

in file case.in2, third line, substitute option TETRA with ALL and the next 
number (eval=0.000) with the upper value of your energy interval in Ryd.
At the beginning of the second line, substitute the first number (lower 
cut-off energy) with the lower value of your energy interval in Ryd.

Yours, 
Leonardo.

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