Re: [Wien] The correlation and exchange formulas of potential and energy for PBE functional

2017-01-16 Thread Abderrahmane Reggad
Thank you Dr Gavin for your ansswer It's what I am looking for . What about the formulas of the potentials Pc and Px? 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

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

2017-01-16 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] The correlation and exchange formulas of potential and energy for PBE functional

2017-01-16 Thread Abderrahmane Reggad
Yes I have read this subject but I am looking the formulas of GGA(PBE) functional Dr gavin has given a reference for the formulas for the energy parts but i am still waiting for the potential parts. Thank you Dr Gerhard for the effort Best regards -- Mr: A.Reggad Laboratoire de Génie Physique

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] The correlation and exchange formulas of potential and energy for PBE functional

2017-01-16 Thread Fecher, Gerhard
Did you read and understand https://en.wikipedia.org/wiki/Local-density_approximation ? 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 have never actually known what the question is."

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
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
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 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 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] The correlation and exchange formulas of potential and energy for PBE functional

2017-01-16 Thread Gavin Abo
From what I see at that link, the exchange-correlation energy is given by: Exc = Ex + Ec (1) The exchange-correlation potential [ http://susi.theochem.tuwien.ac.at/events/ws2015/Tran-talk_xc.pdf (slide 5) ] is: Vxc = d(Exc)/d(rho) (2) Plugging (1) into (2): Vxc = d(Ex + Ec)/d(rho) (3)