It seems that case.energy files (energyup/dn, energysoup) are not
printed when using SUPWF option. Is that correct? Do I need to read
eigenvalues from case.output files?
Yes.
I have another question:
Can I limit the energy range when calculating bands for dense k-point
mesh (e.g. only get eigenvalues near the Fermi level)? Will it increase
the speed per k-point?
Try it out for a few k-points. There is a substantial difference when
using all eigenvalues against the commonly used 10-20 percent, but the
improvement is probably small when reducing it "a bit". Definitely, some
steps in the diagonalization are independent on the number of eigenvalues.
Regards,
Lukasz
On 5/15/2018 10:55 AM, Peter Blaha wrote:
You can avoid the vector file by an option in case.in1. See UG
On 05/15/2018 09:58 AM, Lukasz Plucinski wrote:
Dear All,
Could you let me know how to avoid saving huge vector files during
dense mesh calculations? I am trying to do this for
spin-polarized+SOC calculations. Perhaps someone could share a script
that would only save eigenvalues?
Best,
Lukasz
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