partial DOS & PROCAR WARNING

Problems running VASP: crashes, internal errors, "wrong" results.


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lahaye
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partial DOS & PROCAR WARNING

#1 Post by lahaye » Fri Aug 25, 2006 8:02 am

Dear all,

Accidentally I had NPAR = 2 in my INCAR file, while also wanting to
calculate the PDOS with LORBIT = 1. However, at the very end of the
calculation, I got the warning that PDOS cannot be generated:

Code: Select all

 
      The partial DOS and the PROCAR file are not evaluated for NPAR/=1
      please rerun with NPAR=1
I know I can rerun by reusing CHGCAR and WAVECAR, but still it
would be nice if this warning is given at the very beginning of the
calculation, instead of at the end.

Regards,
Rob.
Last edited by lahaye on Fri Aug 25, 2006 8:02 am, edited 1 time in total.

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partial DOS & PROCAR WARNING

#2 Post by admin » Wed Sep 06, 2006 8:23 am

thank you very much for your suggestion.
Last edited by admin on Wed Sep 06, 2006 8:23 am, edited 1 time in total.

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