Re: [Wien] Is it possible to do parallel calculation with the FSM procedure ?

You may want to check that -p is available in the fsm program of the WIEN2k version that you are using, e.g.: username@computername:~/wiendata/test$ cat $WIENROOT/WIEN2k_VERSION WIEN2k_19.1 (Release 25/6/2019) username@computername:~/wiendata/test$ runfsm_lapw -h hup: Command not found.

Re: [Wien] How to make our package referenced in the articles?

To cite that, they should follow the style guide for the journal they are submitting to. Take the "Computer Physics Communications" journal for example, you should be able to go to https://www.elsevier.com/journals/computer-physics-communications/0010-4655/guide-for-authors Then, on the

Re: [Wien] Is it possible to do parallel calculation with the FSM procedure ?

Yes On Sat, Nov 23, 2019 at 1:12 PM Abderrahmane Reggad wrote: > Hello wien2k users > > Is it possible to do parallel calculation with the FSM procedure ? > > Best regards > > -- > Dr. Abderrahmane Reggad > Engineering Physics Laboratory > Faculty of Material Sciences, Ibn Khaldoun University,

[Wien] How to make our package referenced in the articles?

Hello wien2k users I and my colleague Dr Benabdellah have created a new package for making convergence tests automatic with the wien2k code. Many researchers use our package and ask to reference our package in their articles. To check our package click on the following link on my blog:

[Wien] Is it possible to do parallel calculation with the FSM procedure ?

Hello wien2k users Is it possible to do parallel calculation with the FSM procedure ? Best regards -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria

Re: [Wien] Problem in Bandstructure plot

Dear Tran, Fabien, My system is semiconducting system having band gap 2 eV. Thanks and regards Peeyush Kumar Kamlesh On Sat, Nov 23, 2019 at 10:46 AM Peeyush kumar kamlesh < peeyush.physik@gmail.com> wrote: > Dear Users, > Greetings! > Generally when we plot bandstructure in WIEN2k, it

Re: [Wien] Problem in Bandstructure plot

Dear Bhamu Sir, I used following commands: 1. init_lapw -p 2. run_lapw -p 3. init_hf_lapw -p 4. run_lapw -p -hf 5. Then create case.klist_band as usual 6. run_bandplothf_lapw -p -qtl 7. edit case.insp 8. x spaghetti -p 9. plot bandstrucure So, Is there any need to run lapw2 and spaghetti again?

Re: [Wien] Problem in Bandstructure plot

Hi, First question: Is it supposed to be a non-metallic system? What is the value of :GAP in case.scf? FT From: Wien on behalf of Peeyush kumar kamlesh Sent: Saturday, November 23, 2019 6:16 AM To: wien-requ...@zeus.theochem.tuwien.ac.at;