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
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 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

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] 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 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

2016-03-02 Thread Paresh Chandra Rout
Hi Sir, I did the calculation using *x qtl -p -so* . In the case.qtlup file it's showing all kind of splitting. But I am unable to configure it in case.int. It is only picking for total s,p,d not p1/2,p(-1/2)... etc while running x tetra . I edited the case.int file manually as follows -0.50

Re: [Wien] SOC PDOS

2016-03-02 Thread Paresh Chandra Rout
Hello Sir, I read the UG and followed the steps you had suggested . But one thing I found in my case.inq file is that the QSPLIT value is -2 for all the atom, which is for general dos as per UG . Shall I modify it to 0 or -1 as mentioned in UG ? Can you little bit explain what it does basically ?

Re: [Wien] SOC PDOS

2016-03-02 Thread Peter Blaha
First of all your sequence is anyway wrong, because you get a DOS WITHOUT spin-orbit. You need to add -so to the lapw2 steps. And secondly, as I said before: Instead of the x lapw2 -qtl ... steps, you need to use the qtl program (x qtl ) And NO: you cannot use configure_int

Re: [Wien] SOC PDOS

2016-03-02 Thread Paresh Chandra Rout
Thank you for the reply . I ran the following commands for the SOC pdos x lapw1 -up -p x lapw1 -dn -p x lapwso -up -p x lapw2 -qtl -up -p x lapw2 -qtl -dn -p x tetra -up -p x tetra -dn -p But my confusion is how to set the 1/2,3/2,5/2 values for various orbitals (S,P,D) of different atom. Can I

Re: [Wien] SOC PDOS

2016-03-02 Thread Peter Blaha
You have to use theqtl program for that. Please read the UG how to set the input. And of course, you have to edit case.int manually and set the proper column values. On 03/02/2016 08:17 AM, Paresh Chandra Rout wrote: Dear all, I want to calculate PDOS in SOC case . I do not know how to