[Pw_forum] (no subject)

[Paolo Giannozzi]

On Jun 25, 2012, at 17:43 , Ranber Thakur wrote:

> Does anybody know about ¨from calbec : error #   1  size mismatch¨

it's an error I have fixed many times, but it shows up again all the  
time.
Not a big deal, actually, since it shows up only if you have no nonlocal
pseudopotentials. V.5.0? in line 97 of file PW/src/allocate_nlpot.f90,
remove "if ( nkb > 0 )"

P.

>
> I tried to use coulomb potential for H. I simply run for bond  
> length optimization of H2 molecule.
> But it stops with the above error message after finishng the scf run.
>
> Thanks in advance
> Ranber
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---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222