[QE-users] CASINO pseudopotentials - RAM overflow?

[Christoph Wolf]

Hi guys,

I wonder if there are some CASINO users active on here? I am trying (mostly
out of curiosity) to calculate the QMC correction to a QE solution of a ti
atom (we have some issues stabilizing Ti+ in 3d14s2 <-> 3d24s1
configurations and are not sure what the ground state is); anyway I am just
running a silly test of 1 Ti atom;

When I use a QE norm-conserving (ONCV) PP the calculation tells me that:

     Program PWSCF v.7.5 starts on 27Aug2025 at 13:53: 8

     This program is part of the open-source Quantum ESPRESSO suite
...
..
     number of k points=     1  Gaussian smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   1.0000000
     Dense  grid:   632851 G-vectors     FFT dimensions: ( 108, 108, 108)
     Estimated max dynamical RAM per process >     791.56 MB

The calculation finishes nicely, but then:

     convergence has been achieved in  29 iterations
     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; 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:

     number of k points=     1  Gaussian smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   1.0000000
     Dense  grid:   632851 G-vectors     FFT dimensions: ( 108, 108, 108)
     Estimated max dynamical RAM per process >  159237.43 GB
     Estimated total dynamical RAM >  955424.60 GB

If anyone has experience with the combination of QE + CASINO and can help
me out here I would be very thankful!

Best,
Chris

--
Christoph Wolf
Group Leader "Theory of Quantum Systems at Surfaces"
IBS Center for Quantum Nanoscience
Seoul, South Korea
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250827/605f2177/attachment.html>