I want to access the point group of special k-point in reciprocal lattice space. I know WIEN2K package can do it, but I want to know how?
Any other DFT code can do it like the openMX package?
Usually we use k-point greater than 1000 for crystalline compounds ternairs or binaires, so that the image becomes clear when calculating : optimization, DOS, Band structural, optic
keywords! ab-initio, DFT, Wien2k code .
After a normal SCF calculation, run x irrep and check the output in case.outputirrep.
In case spin-orbit coupling is included, run: x irrep -so
Thank you Farouk Ladjailia and Mohammad Saeed Bahramy
I know Wien2k can do it, also Quantum espresso does it but we can't specify a special k-point for calculation IRREP.
That's easy. After doing a standard SCF calculation, generate a simple case.klist_band containing all spatial k-points you want to analyse and then run the following commands:
x lapw1 -band
x lapwso -band (in case, spin-orbit coupling is included)
x irrep (or x irrep -so, if the spin-orbit coupling is included)
The outputs are reported in case.outputirrep (or case.outputirso, if the spin-orbit coupling is included).
You can generate case.klist_band, either manually, or using XCRYSDEN: http://www.xcrysden.org
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