[Wien] OPTIC-HFSOC

[Osama Yassin]

Dear Tran and Wien2k users


In a previous post F. Tarn have given a procedure on how to run soc on top on hf calculations as explained in the following link.

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2016-August/025154.html


It works well when I tried  it with a low k-mesh. (N.B case.kgen_ibz is the one you mean and not case.kgen_fbz, Am I right?).


My query is related to the dense k-mesh when OPTIC is involved. If I followed the instructions on the OPTIC window I can increase the k-mesh and generating a new dense k-mesh. However, when proceeding to execute x OPTIC it give an error telling that the klist is different.


To avoid expensive calculation, is it possible and correct to increase k-mesh and go forward as follows:


1- repeat init_hf_lapw.

2- specify the new dense k-mesh by executing run_kgenhf_lapw.

3- run_lapw -hf -i 1 ... (Only one iteration) to generate new case.vectorhf and case.energyhf files.

4-Repeat steps 2 to 13 given as explain in the link shown above

2) cp case.klist_fbz case.klist
3) cp case.kgen_ibz case.kgen
4) cp case.vectorhf case.vector
5) cp case.energyhf case.energy
6) initso_lapw (do NOT add any relativistic LO)
7) x lapwso (WITHOUT -p)
8) x lapw2 -fermi -so (WITHOUT -p)
9) cp $WIENROOT/SRC_templates/case.inop case.inop (same for injoint and inkram)
10) modify case.in/op/joint/kram according to your needs.
11) x optic -so (WITHOUT -p)
12) x joint
13) x kram

Best regards


O A Yassin
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