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
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 llmax,ipr,kpot
-12. 3.5 emin,emax (output energy window)
0. 0. 1. direction of magnetization (lattice vectors)
Dear wien2k users
i m performing a E vs C/a optimisation of GdCo2 structure from -8% to 8%
and i got this error:
ERROR status in GdCo2_coa__-8.0
stop error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1:
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
Hi Prof Blaha and Wien2k users,
I am trying to calculate the spin polarized band structure of a
semiconducting supercell with a transition metal impurity.
It works fine when the calculation is performed without spin-orbit interaction
but for spin-orbit it gives me the following error:
You missed a step, see below:
Fhokrul Islam schrieb:
Hi Prof Blaha and Wien2k users,
I am trying to calculate the spin polarized band structure of a
semiconducting supercell with a transition metal impurity.
It works fine when the calculation is performed without spin-orbit
for WIEN2k users
Subject: Re: [Wien] Fermi - Error in Band structure calculation
You missed a step, see below:
Fhokrul Islam schrieb:
Hi Prof Blaha and Wien2k users,
I am trying to calculate the spin polarized band structure of a
semiconducting supercell with a transition metal impurity
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