Re: [Wien] SO+HF calculations

I'm not an expert on hf calculations, but the WIEN2k 19.1 (19.2) UG [1] has on page 53 under Spin-orbit coupling has: run(sp)lapw -hf -so... I'm not seeing your command with the combined "-hf -so" options like in the UG and post at [2]. [1]

[Wien] SO+HF calculations

Dear Wien2k team and developers I would like to run SO + hf calculations for semiconducting material , so, I ask about the steps of computations For instance: it could be         1- Normal PBE initialization and scf run.     2- Initi_so         3- run_lapw -so         4- init_lapw

Re: [Wien] about effective mass

> I examined the mstar code you suggest. But I noticed that this code is not > compatible with gfortran. Actually, I installed wien2k code with gfortran. I > am not using ifort. Do you know any method to solve this problem. I do not have personal experience with gfortran, but Dr. Blaha

Re: [Wien] [SPAM?] Re: about effective mass

Thank you for your comments. This is exactly what I want. I examined the mstar code you suggest. But I noticed that this code is not compatible with gfortran. Actually, I installed wien2k code with gfortran. I am not using ifort. Do you know any method to solve this problem. - Original

[Wien] (no subject)

israr ahmad ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] [SPAM?] Re: about effective mass

Let me share a few comments. I attach a quick calculation of GaAs band structure as an example to work with. The conduction band of that material is #15 so one possibility to get the effective mass (which is known to be approximatelly 0.07 times vacuum mass) is to cut that data from the