Re: [Wien] eigenvalues of a particular k-point

2015-08-04 Thread Bin Shao 
Dear Prof. Blaha,

Thank you for your reply.

Best,

Bin

On Tue, Aug 4, 2015 at 5:01 PM, Peter Blaha 
wrote:

> If you want to get the eigenvalues look at:
>
> case.output1(up/dn)   or case.energy
>
> or with SO_
>
> case.outputsoup  or case.energysoup
>
> In k-parallel, the files have _X attached and you have to find your
> k-point in the corresponding file.
> 
>
> If you want the character of each state (partial charges), use
>
> x lapw2 -so -up/dn -p -qtl
>
> case.outputup  contains the partial charges of all eigenvalues.
>
> I don't think, you need the help files.
>
>
> On 08/04/2015 09:22 AM, Bin Shao wrote:
>
>> Dear all,
>>
>> I intend to get the eigenvalues of a particular k-point, so after the
>> scf calculation, I used the command "x lapw2 -up/dn -soc -c -p
>> -help_files" to get case.helpXXX.
>>
>> However, the case.helpXXX files I got just include the eigenvalues of
>> the occupied states without the eigenvalues of  unoccupied states. So
>> how to output all the eigenvalues of all the states in the case.helpXXX?
>>
>> Best,
>>
>> Bin
>>
>> --
>> Bin Shao
>> Postdoc
>> Department of Physics, Tsinghua University
>> Beijing 100084, P. R. China
>> Email: binshao1...@gmail.com 
>>
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>
> --
>
>   P.Blaha
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
> --
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>



-- 
Bin Shao
Postdoc
Department of Physics, Tsinghua University
Beijing 100084, P. R. China
Email: binshao1...@gmail.com
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] eigenvalues of a particular k-point

2015-08-04 Thread Peter Blaha 

If you want to get the eigenvalues look at:

case.output1(up/dn)   or case.energy

or with SO_

case.outputsoup  or case.energysoup

In k-parallel, the files have _X attached and you have to find your 
k-point in the corresponding file.



If you want the character of each state (partial charges), use

x lapw2 -so -up/dn -p -qtl

case.outputup  contains the partial charges of all eigenvalues.

I don't think, you need the help files.

On 08/04/2015 09:22 AM, Bin Shao wrote:

Dear all,

I intend to get the eigenvalues of a particular k-point, so after the
scf calculation, I used the command "x lapw2 -up/dn -soc -c -p
-help_files" to get case.helpXXX.

However, the case.helpXXX files I got just include the eigenvalues of
the occupied states without the eigenvalues of  unoccupied states. So
how to output all the eigenvalues of all the states in the case.helpXXX?

Best,

Bin

--
Bin Shao
Postdoc
Department of Physics, Tsinghua University
Beijing 100084, P. R. China
Email: binshao1...@gmail.com 


___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html



--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] eigenvalues of a particular k-point

2015-08-04 Thread Bin Shao 
Dear all,

I intend to get the eigenvalues of a particular k-point, so after the scf
calculation, I used the command "x lapw2 -up/dn -soc -c -p -help_files" to
get case.helpXXX.

However, the case.helpXXX files I got just include the eigenvalues of the
occupied states without the eigenvalues of  unoccupied states. So how to
output all the eigenvalues of all the states in the case.helpXXX?

Best,

Bin

-- 
Bin Shao
Postdoc
Department of Physics, Tsinghua University
Beijing 100084, P. R. China
Email: binshao1...@gmail.com
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html