mirror of
https://github.com/triqs/dft_tools
synced 2024-10-31 11:13:46 +01:00
dfa10dffda
* Adapt the AC parts to the new TRIQS/maxent package * Restructure the explaination on how to run the scripts * Corrections of many typos and pytriqs occurences.
37 lines
1.3 KiB
ReStructuredText
37 lines
1.3 KiB
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 plot the output of `spaghettis`?
|
|
-----------------------------------------
|
|
|
|
In python, you can do the following for example. You should pass the name of
|
|
the file written out by the spaghettis function. Of course, you should change
|
|
the parameters as desired.
|
|
|
|
.. literalinclude:: plotting_spaghettis.py
|
|
|
|
x optic does not write a case.pmat file
|
|
---------------------------------------
|
|
|
|
Make sure that you set line 6 to "ON" and put a "1" to the following line.
|
|
The "1" is undocumented in Wien2k, but needed to have `case.pmat` written.
|
|
However, we are working on reading directly the `case.mommat2` file.
|
|
|
|
How do I get real-frequency quantities?
|
|
---------------------------------------
|
|
|
|
:program:`DFTTools` does not provide functions to perform analytic
|
|
continuations. However, within the TRIQS environment there are
|
|
different :ref:`tools<ac>` available.
|