[QE-users] CASINO pseudopotentials - RAM overflow?

[Paolo Giannozzi]

On 8/27/25 07:00, Christoph Wolf via users wrote:

> I wonder if there are some CASINO users active on here?

so do I

>       Etot:   -236.68185780 Ry from PWscf vs   -236.71696199 Ry from 
> pw2casino!
> 
>       Error in routine pw2casino (1):
>       Mismatch in computed energy
> 
> I think this is because casino uses different PPs as far as I can tell

I don't think so. The "pw2casino" routine simply takes data from QE and 
writes it into a CASINO-readable file, if I remember correctly. In doing 
that, it computes some  additional energy terms and checks that the 
re-computed energy matches the one previously computed by QE. The error 
message means that this is not happening. Hard to say why without a test.

> so I downloaded the Ti pp from CASINO and use casino2upf to convert it; 
> However, when using that PP (which looks fine at a glance...) pw 
> estimates a huge amount of RAM:

The amount of RAM does not depend upon the specific PP, as long as the 
two PPs are of the same type. There must be either something very very 
wrong in the PP conversion, or something else happening. Again, hard to 
say more without a test.

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216