No, don't put the txt(1,-1) line in 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, 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 [ ].

In your, 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 <> 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 < <>> 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):


    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 <>. It is only picking
    for total s,p,d  not p1/2,p(-1/2)... etc while running x tetra .
    I edited the <> 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 <> 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
    < <>>

        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
        <>> 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
                <>>> 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
                <> <> 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.

                        Kind Regards
                        Paresh Chandra Rout
                        Research Scolar
                        Indian Institute of Science education and
                Research Bhopal

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