[Wien] OPTIC-HFSOC

[tran at theochem.tuwien.ac.at]

Hi,

If you are using WIEN2k_14, then case.vectorhf and case.energyhf are
for the full Brillouin zone (fbz) and you need to do
cp case.klist_fbz case.klist
cp case.kgen_fbz case.kgen

This is different with WIEN2k_16, since case.vectorhf and case.energyhf
are for the ibz, such that you have to do
cp case.klist_ibz case.klist
cp case.kgen_ibz case.kgen


FT

On Wednesday 2017-06-21 15:25, Osama Yassin wrote:

>Date: Wed, 21 Jun 2017 15:25:55
>From: Osama Yassin <oayassin63 at outlook.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <Wien at zeus.theochem.tuwien.ac.at>
>Subject: [Wien] OPTIC-HFSOC
>
>
>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
>
>
>