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 magnet
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 analy
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
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 every
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 firs
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