Ciao Paolo, hi all, I can confirm that the example provided with CASINO (twistav/si_betatin) works without any issues with recent versions of QE - seems that something went really, really wrong with the pseudo I tried to convert - I will look into it!
Thanks for your help Paolo! Chris On Wed, 27 Aug 2025 at 21:30, Paolo Giannozzi <[email protected]> wrote: > 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 > > -- Group Leader "Theory of Quantum Systems at Surfaces" IBS Center for Quantum Nanoscience Seoul, South Korea
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