Dear Prof. Blaha,
Thanks for your quick response. The job is running ok now.
I would however like to know the relationship(if any) between removal of
RLO and SO calculation. Specifically, has the removal of RLO any effect on
SO calculation?
Best regards
Chukwuemeka Okoye
You have to remove the line:
1 -4.23 .0001 atom number,e-lo,de (case.in1), repeat NX
On 05/02/2017 10:31 AM, Chukwuemeka Okoye wrote:
Dear Wien Users,
I am running a spin -orbit calculation in which I removed RLO as shown
in case.inso below:
WFFIL
4 1 0
Is this a cubic structure or not ???
with cubic symmetry c/a optimization is not allowed without breaking the
symmetry.
Otherwise: k-mesh ? Fermi method ? starting density (restart form dstart) ?
Am 18.06.2013 16:09, schrieb mouhamed mahdi:
Dearwien2k users
i m performing a E vs C/a
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