Sorry sir, actually jcol=7 for d .
Hence can I write for other d as
jcol  descrip
 7    d
 8    d5/2(-5/2)
 9    d3/2(-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 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
>>>>>>
>>>>>
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>>
>
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