[Wien] vector file

[Yundi Quan]

Thanks. I'm trying to produce a smooth band structure plot. When the k-mesh
is not dense enough, the band structure, in the narrow energy window near
the Fermi level, is not very smooth.




On Wed, Nov 18, 2015 at 10:53 AM, Laurence Marks <laurence.marks at gmail.com>
wrote:

> N.B., you are probably using a unreasonable number k-points and
> unreasonable convergence parameters.. Changes in the energy with k-points
> of 0.1mRyd have no significance.
>
> ---
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> http://www.numis.northwestern.edu
> Corrosion in 4D http://MURI4D.numis.northwestern.edu
> Co-Editor, Acta Cryst A
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought"
> Albert Szent-Gyorgi
> On Nov 17, 2015 20:47, "Laurence Marks" <laurence.marks at gmail.com> wrote:
>
>> If you are trying to converge a calculation with many k-points, there is
>> nothing you can do.
>>
>> If you are just trying to run lapw1 you can edit the definition file so
>> instead of going to case.vector it goes to /dev/null, for instance. (Don't
>> set SCRATCH as /dev/null, that is a sin.)
>>
>> x lapw1 -d
>> edit lapw1.def
>> lapw1 lapw1.def
>>
>> Be aware that you won't be able to do much after this, all you will have
>> is the case.scf1 and output files which you will need to edit to find what
>> you want.
>>
>> Or buy a USB drive.
>>
>> ---
>> Professor Laurence Marks
>> Department of Materials Science and Engineering
>> Northwestern University
>> http://www.numis.northwestern.edu
>> Corrosion in 4D http://MURI4D.numis.northwestern.edu
>> Co-Editor, Acta Cryst A
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought"
>> Albert Szent-Gyorgi
>> On Nov 17, 2015 20:31, "Yundi Quan" <quanyundi at gmail.com> wrote:
>>
>>> Is it possible to turn off writing the vector file in the scf run? I'm
>>> trying to do a calculation with very fine k-mesh. But the disk space of my
>>> computer is limited.
>>>
>>>
>>> Thanks.
>>>
>>>
>>>
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