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 llma
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)
File is not attached here. Try again to upload files.
regards
Bhamu
On Sat, Jan 17, 2015 at 1:48 PM, Jyoti Thakur wrote:
>
> >
> > Dear WIEN2k users
> > I am doing calculations for doped graphene. I have tried the Dos
> calculations for same systems , terminal shows fermi erroe in it. I am
> at
>
> Dear WIEN2k users
> I am doing calculations for doped graphene. I have tried the Dos
calculations for same systems , terminal shows fermi erroe in it. I am
attaching (error showing in terminal) files also. Pls provide any
suggestion regarding in this matter.
>
> Thanks in advance!!!
>
> --
> -
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 optim
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:
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 me
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
> in
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:
run
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