Dear Prof. Blaha,
Thank you for your reply.
Best,
Bin
On Tue, Aug 4, 2015 at 5:01 PM, Peter Blaha pbl...@theochem.tuwien.ac.at
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 mailto:binshao1...@gmail.com
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P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Bin Shao
Postdoc
Department of Physics, Tsinghua University
Beijing 100084, P. R. China
Email: binshao1...@gmail.com
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