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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