[Pw_forum] Errors in PW.x calculation

[Paolo Giannozzi]

On Thursday 21 July 2005 22:49, John B Burdette wrote:

> When I am running the pw.x program for certain values of
> celldm(1), since ibrav=2, I am receiving the following error:
> [...]
>      from cdiaghg : error #        12
>      info =/= 0
> [...]
> But only for celldm(1) < 5.00

i.e. d(K-O) < sqrt(3)*5.00/2*0.529177 = 2.3 A. Note that
this distance should be larger than the sum of the "core radii"
of the pseudopotentials. Is it?

> The pseudopotentials are of neutral Oxygen and K with one
> extra electron

strange choice: K- might be not bound with LDA or GGA,
like most negative ions

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
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