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 d3/2(-3/2) 9 d1/2(-1/2) 10 d1/2(1/2) 11 d3/2(3/2) 12 d5/2(5/2)
On Thu, Mar 3, 2016 at 3:50 PM, Gavin Abo <gs...@crimson.ua.edu> wrote: > 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 to be specified for p1/2(-1/2) etc. The jcol > probably needs to be set to 4 for p1/2(-1/2). However, you have to check > and set it according to the labels in case.qtl [ > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07087.html > ]. > > In your case.int, you have 6 Number of DOS-cases. The lines from > total-DOS to p-1/2. However, it looks like you told the program the you > only want to use the first 4 Number of DOS-cases from total-DOS to p-O. > > > On 3/3/2016 2:18 AM, Paresh Chandra Rout wrote: > > 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 $WIENROOT/SRC_qtl/qtltext.f file. > Kindly guide me. > > On Thu, Mar 3, 2016 at 2:06 PM, Gavin Abo <gs...@crimson.ua.edu> wrote: > >> For example, did you set QSPLIT to -1 and L to 1 for p1/2(-1/2),p1/2(1/2) >> in case.inq as described in the QTL technical report >> ($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 p1/2(-1/2),p1/2(1/2) for txt(l=1,QSPLIT=-1): >> >> txt(1,-1)='p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2), >> relativistic' >> >> >> On 3/2/2016 11:31 PM, Paresh Chandra Rout wrote: >> >> 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 0.002 1.500 0.003 #Emin, DE, Emax, Gauss-Broad >> 4 N 0.000 #Number of DOS-cases,G/L/B broadening (Ry) >> 0 1 total-DOS >> 20 1 tot-O >> 20 2 s-O >> 20 3 p-O >> 20 4 p1/2 >> 20 5 p-1/2 >> SUM: 0 2 # NUMBER OF SUMMATIONS, max-nr-of summands >> 2 5 # this sums dos-cases 2+5 from the input above >> >> Kindly guide me how to set the case.int file such that It will pick up >> all orbital split values ( p1/2,p-1/2,d3/2,d5/2 ..) etc in the x tetra >> calculation. >> >> On Wed, Mar 2, 2016 at 4:44 PM, Paresh Chandra Rout < >> <pareshchan...@iiserb.ac.in>pareshchan...@iiserb.ac.in> wrote: >> >>> 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 ? >>> >>> On Wed, Mar 2, 2016 at 3:08 PM, Peter Blaha < >>> <pbl...@theochem.tuwien.ac.at>pbl...@theochem.tuwien.ac.at> wrote: >>> >>>> 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 >>>> >>>> On 03/02/2016 10:31 AM, Paresh Chandra Rout wrote: >>>> >>>>> 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 run as *configure_int_lapw -b total 1 tot, >>>>> s1/2,s-1/2,p1/2,p-1/2,p3/2,d5/2,d3/2 *... manually . I did not find >>>>> this >>>>> in UG. >>>>> >>>>> On Wed, Mar 2, 2016 at 2:24 PM, Peter Blaha >>>>> < <pbl...@theochem.tuwien.ac.at>pbl...@theochem.tuwien.ac.at <mailto: >>>>> <pbl...@theochem.tuwien.ac.at>pbl...@theochem.tuwien.ac.at>> wrote: >>>>> >>>>> You have to use the qtl program for that. >>>>> >>>>> Please read the UG how to set the input. >>>>> >>>>> And of course, you have to edit case.int <http://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 set >>>>> for the >>>>> various J-bands interactively like we are setting for the e-g >>>>> and t-2g bands >>>>> by running *configure_int_lapw -b *. I searched in UG but did >>>>> not find >>>>> there. Can anybody guide me how to set bands for SOC >>>>> interactively ? >>>>> Any help would be highly appreciated. >>>>> w >>>>> >>>>> Kind Regards >>>>> Paresh Chandra Rout >>>>> Research Scolar >>>>> Indian Institute of Science education and Research Bhopal >>>>> >>>> > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > >
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