also label on the plot such
as tot if jtype 1 was used in case.insp.
On 7/8/2012 7:17 AM, guohuaihong wrote:
Dear Wien2K users and Prof. Blaha:
When calculating band structure with band character for plotting, we need to
change
case.insp file accordingly. I have two questions concerning
Dear Wien2K users and Prof. Blaha:
When calculating band structure with band character for plotting, we need to
change
case.insp file accordingly. I have two questions concerning with 'jtype':
1. Is jtype (0,1,2,3) correspoding to orbital (s,p,d,f) for each atom
speficified ?
2. How to
Dear wien2k users:
case.energy file contains eigenvalues of all k-points as we know. But some
lines
are puzzling to me.
i.e. in the case.energy as given below,
(1) What does the 1st two lines mean?
(2) The 1st K vector is given in 3rd line, followed by index number 1, 66,
# of bands
and
Dear Stefaan
Thank you very much.
H.H.GUO
--
???: Stefaan Cottenier Stefaan.Cottenier at UGent.be
: 2011?3?1? ???
???: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
??:
??: Re: [Wien] continue to restart WIEN2K from an existing charge density
Dear all:
As we know, we can continue to restart soft(such as:VASP)
from an existing charge density, when your job is killed or you don't want to
calculate your job form sctatch.
So my question is : Does WIEN2K can also have the ability to run a job from
the existing charge density?
Dear all
I would like to perform a scf calculation with small kpoints,and then do
nonscf calculation
with a large kpoints. So my questions is :
1 what to do when I want a nonscf calculation with a larger kpoints.
2 when I only do scf calculation with too large kpoins.
The warning is
Hi there,
In my calculation, I got the case.energy files,but I find that
case.energy file is empty,while some of the case.energy_* is not
empty,so my questions is as followed:
how to do can get the file:case.energy?
Any help is appreciated.
Kind regards
H.H.GUO
--
???:
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