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

2017-01-17 Thread Abderrahmane Reggad
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

2017-01-16 Thread Gavin Abo
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

2017-01-16 Thread Abderrahmane Reggad
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

2017-01-16 Thread Gavin Abo
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 x_lapw is a C shell (csh) [1] script. Refer to what is given under section "5.1.1 Main execution script (x _lapw)" on page 60 in the WIEN2k 16.1 usersguide:

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

2017-01-16 Thread Abderrahmane Reggad
Hello again According to the notes of Elias Assmann ( http://susi.theochem.tuwien.ac.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/ldau.pdf) the program flow of the EECE method is as follows: runsp -eece - lapw0 lapw1 -orb -up,dn -lapw2 -up,dn - lcore -up,dn -lapwdm -up,dn - lapw2 -eece

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

2017-01-16 Thread Abderrahmane Reggad
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

2017-01-16 Thread Gavin Abo
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

2017-01-16 Thread Abderrahmane Reggad
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

2017-01-16 Thread Fecher, Gerhard
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

2017-01-16 Thread Abderrahmane Reggad
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

2017-01-15 Thread Gavin Abo
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

2017-01-14 Thread Abderrahmane Reggad
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