Re: [Wien] (no subject)

2016-03-03 Thread Karel Vyborny
Dear Said, your question is too general for anyone here to answer in detail - interpreting optical properties of solids can easily be a one-semester course for 3rd-year physics students or so. The central quantity is the frequency-dependent permittivity calculated in WIEN using Eq. (14) of

Re: [Wien] SOC PDOS

2016-03-03 Thread Gavin Abo
No, don't put the txt(1,-1) line in case.int. The qtltext.f file contains the labels that are printed to case.qtl depending on how QSPLIT and l are set in case.inq. The qtltext.f can just be used as a reference to help determine what QSPLIT and Ls to set in case.inq. In case.int, jcol needs

Re: [Wien] (no subject)

2016-03-03 Thread said chibani
have you courses for explained interpretation of optical properties? parce que j'ai calculer les propriétés optique avec wien_14 I need to interpret this measurement so give me a solution 2016-03-03 11:49 GMT+01:00 Karel Vyborny : > Dear Said, > your question is too general

Re: [Wien] SOC PDOS

2016-03-03 Thread Gavin Abo
For example, did you set QSPLIT to -1 and L to 1 for p1/2(-1/2),p1/2(1/2) in case.inq as described in the QTL technical report ($WIENROOT/SRC_qtl/QTL-tehnical-report.pdf), which is mentioned in the UG. Though, it might be easier to reference $WIENROOT/SRC_qtl/qtltext.f, where you can see

Re: [Wien] SOC PDOS

2016-03-03 Thread Paresh Chandra Rout
Thank you for the reply. Yes, I set QSPLIT to -1 and L to 1 in case.inq file. Shall I put txt(1,-1)='p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2), relativistic' in case.int file ? I am confused how to get these density of states in case.dosevup file . I also checked the

Re: [Wien] SOC PDOS

2016-03-03 Thread Paresh Chandra Rout
Sorry sir, actually jcol=7 for d . Hence can I write for other d as jcol descrip 7d 8d5/2(-5/2) 9d3/2(-3/2) 10 d1/2(-1/2) 11 d1/2(1/2) 12 d3/2(3/2) 13 d5/2(5/2) On Thu, Mar 3, 2016 at 5:44 PM, Paresh Chandra Rout < pareshchan...@iiserb.ac.in> wrote: > Thank you very much

Re: [Wien] SOC PDOS

2016-03-03 Thread Gavin Abo
Thank you very much for the prompt reply . I have one more query . How to set the jcol values for the p3/2 and the rest d values . Can I configure case.int manually by running *configure_int_lapw -b ?* No, you cannot currently use configure_int_lapw to automatically create

Re: [Wien] SOC PDOS

2016-03-03 Thread Paresh Chandra Rout
Thank you very much for the prompt reply . I have one more query . How to set the jcol values for the p3/2 and the rest d values . Can I configure case.int manually by running *configure_int_lapw -b ?* As we know for d case jcol=6 so can i write jcol for other d as 6 d 7 d5/2(-5/2) 8

[Wien] Non linear optical susceptibilities

2016-03-03 Thread Tuan Vu
Dear all I want to know WIEN2k can calculate Non linear optical susceptibilities (Second harmonic generation) ? If can, could tell me how i can get it. Kind Regards Tuan Vu PhD. Student in Don State Technical University. ___ Wien mailing list