Thanks for the reply.
The problem is that the energy level of 3p and 3p* orbial as valence state of
Co atom were not show in my case.dos1eVup file.
I already change the Emin in the case.inst file. Still the 3p and 3p* about
-4.5 Ry were not show.
I checked the case.qtlup file, the energy start
Dear Wien2k users,
Previously I was running Wien2k on a serial mode. Now I tried to running
jobs on a parallel mode. I have a 16 core system with Xeon(R) CPU E5-2683
v4 processor and RAM of 32gb. How do modify the .machine file for faster
performance?
Best regards
--
Riyajul Islam
If you grep for :EIG in case.scf, you can see where the 3p states are.
On Friday 2019-07-12 09:30, 杨柯 wrote:
Date: Fri, 12 Jul 2019 09:30:51
From: 杨柯
Reply-To: A Mailing list for WIEN2k users
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] 3p or 4p PDOS for 3d transition metal
Hi,
In WIEN2k, the plotting of the DOS is only for the valence states
(the core states are not shown). If they were plotted, each core
state would just correspond to a vertical line.
In the case where two sets of states with same angular momentum,
but different quantum number were both treated
Dear WIEN2k developers and users,
This problem is simply solved by extending the L,M list.
I am sorry for bothering you.
with Best Regards,
Nishimura
> 2019/07/12 16:27、西村 真一 のメール:
>
> Dear WIEN2k developers and users,
>
> I am using WIEN2k 19.1.
> When I calculate electron density
If I remember correctly I had some some similar problems in the past if
the deep lying states width was too thin (with respect to the energy
step). Try to reduce the energy step in tetra, or maybe increase the
broadening...
Best regards
Pavel
On Fri, 2019-07-12 at 15:30 +0800, 杨柯 wrote:
> Thanks
thanks all of you.
I made it. It is very sharpen at about -60 eV below the Fermi level.
Bests!
ke
> -原始邮件-
> 发件人: t...@theochem.tuwien.ac.at
> 发送时间: 2019-07-12 15:51:02 (星期五)
> 收件人: "A Mailing list for WIEN2k users"
> 抄送:
> 主题: Re: [Wien] 3p or 4p PDOS for 3d transition metal
>
> If
There is no such information.
What you can do is switching off selectively the SO contribution for
individual atoms. When you then compare your anisotropy energies, you
can find out the contributions from different atoms.
PS: In most cases it is trivial due to the heavy atom , when you
Dear Oleg and wien2k users,
i am currently working with wien2wannierfor my spin polarized(orb applied)
casei did the fowling steps:
prepare_w2wdir WANN
cd WANN
init_w2w -upselected energy range and band indicesx wannier -pp (done) then in
job file i submittedx lapw1 -up -orb -px lapw1 -dn -orb
9 matches
Mail list logo
