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
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