Inlined, but I am asking you questions so you think (Sokratic method). When
you answer them, you probably have answered your own questions.
--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what
Dear Wien2k users ,
I'm a beginner at WIEN2k, a graduate student in physics.
I watched Peter Blaha's TiC sample video. In the video, energy convergence
is selected in scf calculations and its value is 0.0001 , charge
convergence is selected in the user manual and its value is 0.0001 .
My
Just one additional note:
The convergence criteria depend a bit on two things:
1) What accuracy you like. Eg. or a magnetic moment with 3 digits after
the comma, a very good -cc is necessary. Just for a DOS neither -ec nor
-cc need to be particular small.
2) What systems you calculate. Small
I have used before the OPTICS code in WIEN2k to calculate magnetooptics,
i.e., nondiagonal elements of optical conductivity generated in some
magnetic structures by spin-orbit. Before, I used only orthorhombic
symmetry or higher, and the results were in perfect agreement with the
symmetry
Dear Peter Blaha and Laurence Marks,
Thank you both for your help and guidance.
Best regards,
Hülya Gürçay
Peter Blaha , 27 Ara 2022 Sal, 17:38 tarihinde
şunu yazdı:
> Just one additional note:
> The convergence criteria depend a bit on two things:
>
> 1) What accuracy you like. Eg. or a
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