mirror of https://github.com/triqs/dft_tools
30 lines
1.1 KiB
ReStructuredText
30 lines
1.1 KiB
ReStructuredText
Frequently-Asked Questions
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==========================
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wien2k: FERMI ERROR when running `x lapw2 -almd -band`
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In some versions of Wien2k, there is a problem in running `x lapw2 -almd -band`.
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A hack solution is as follows:
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1) `x lapw1 -band`
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2) edit in2 file: replace 'TOT' with 'QTL', 'TETRA' with 'ROOT'
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3) `x lapw2 -almd -band`
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4) `dmftproj -band` (add the Fermi energy to file, it can be found by running `grep :FER *.scf`)
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How do I plot the output of `spaghettis`?
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In python, you can do the following for example. You should pass the name of
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the file written out by the spaghettis function. Of course, you should change
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the parameters as desired.
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.. literalinclude:: plotting_spaghettis.py
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x optic does not write a case.pmat file
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Make sure that you set line 6 to "ON" and put a "1" to the following line.
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The "1" is undocumented in Wien2k, but needed to have `case.pmat` written.
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However, we are working on reading directly the `case.mommat2` file.
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