mirror of
https://github.com/triqs/dft_tools
synced 2024-07-16 08:00:35 +02:00
23 lines
662 B
ReStructuredText
23 lines
662 B
ReStructuredText
Frequently-Asked Questions
|
|
==========================
|
|
|
|
wien2k: FERMI ERROR when running `x lapw2 -almd -band`
|
|
------------------------------------------------------
|
|
In some versions of Wien2k, there is a problem in running `x lapw2 -almd -band`.
|
|
|
|
A hack solution is as follows:
|
|
1) `x lapw1 -band`
|
|
2) edit in2 file: replace 'TOT' with 'QTL', 'TETRA' with 'ROOT'
|
|
3) `x lapw2 -almd -band`
|
|
4) `dmftproj -band` (add the fermi energy to file, it can be found by running `grep :FER *.scf`)
|
|
|
|
How do I do ..this..?
|
|
---------------------
|
|
|
|
This is how you do this.
|
|
|
|
Why is my calculation not working?
|
|
----------------------------------
|
|
|
|
Are you running in the right shell?
|