Re: [Wien] How to calculate Band structure and DOS by the onsite hybrid method

Thanks again Dr Gavin * I see that the procedure in w2web is different from that of terminal * I couldn't understand why use x lapw1 -band -dn -orb when up is selected and use x lapw1 -band -up -orb when dn is selected * Do we make one plot for both spins or one plot for every spin? Best

Re: [Wien] How to calculate Band structure and DOS by the onsite hybrid method

Your procedure looks like it would likely work fine. However, as I mentioned before [ http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15331.html ], I would follow the bandstructure steps that w2web gives, which is most likely the following (as w2web might change them depending

Re: [Wien] How to calculate Band structure and DOS by the onsite hybrid method

Thank you Dr Gavin for the detailed explanation Can we adopt this procedure for band structure x lapw1(c) -band -up -orb # eece potential is included by orb x lapw1(c) -band -dn -orb x spaghetti (-c) -up x spaghetti (-c) -dn Best regards -- Mr: A.Reggad Laboratoire de Génie

Re: [Wien] How to calculate Band structure and DOS by the onsite hybrid method

Thank you again Dr Gavin for the answer Effectively what you have said The adding of the flag "-eece" doesn't make error but it doesn't make change Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel:

Re: [Wien] How to calculate Band structure and DOS by the onsite hybrid method

As you have said, putting -eece after x spaghetti should make no calculation difference, such that it does no harm (similar to adding -orb [1]) as the switch currently seems to do nothing for spaghetti, except for maybe wasting your own time from continually typing those extra unneeded

Re: [Wien] How to calculate Band structure and DOS by the onsite hybrid method

I am sorry I have made mistake The main script x_lapw has a flag " -eece " and the script x lapw1 doesn't I don't know what's the difference between them And about the difference between the x lapw1 and x lapw1 -eece commands lies in the fact that the first is for standard method (gga or lda )

Re: [Wien] How to calculate Band structure and DOS by the onsite hybrid method

Do you mean x_lapw or x lapw ? Sometimes an underscore makes a difference ! and what was the difference between x lapw1 -eece and x lapw1, when you tried it ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you

Re: [Wien] How to calculate Band structure and DOS by the onsite hybrid method

Thanks Dr Gavin for your answer - The the -eece flag exists for the script x lapw ( page 58 of the usetguide ( http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ) and I tried it and it works well. - Even for spaghetti I have executed the following command and it doesn't give

Re: [Wien] How to calculate Band structure and DOS by the onsite hybrid method

In a terminal ($ is a bash shell): $ x -h lapw1 | tail -1 x lapw1 [-c -up/-dn -it -noHinv -noHinv0 -p -nohns -orb -band -nmat_only -nmr -scratch dir] $ x -h spaghetti | tail -1 x spaghetti [-up/-dn -so -p -hf -enefile] Using "x -h PROGRAMNAME" above, the -eece flag is not given as a valid

Re: [Wien] How to calculate Band structure and DOS by the onsite hybrid method

Hello again I have found the procedure for DFT+U and I have deduct that for onsite hybrid as follows and I want to know if it's correct: - *Band Structure* 1. copy case.klist (case= hcp,fcc,bcc,sc) 2. copy case.insp and enter the value of Efermi in case.scf2 3. verify Emin Emax

[Wien] How to calculate Band structure and DOS by the onsite hybrid method

Dear wien users What's the procedure used to calculate the band structure and DOS using the onsite hybrid method. Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie