[Wien] SOC PDOS
Paresh Chandra Rout
pareshchandra at iiserb.ac.in
Thu Mar 3 13:14:40 CET 2016
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 <gsabo at 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 $WIENROOT/SRC_qtl/qtltext.f file.
> Kindly guide me.
>
> On Thu, Mar 3, 2016 at 2:06 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote:
>
>> For example, did you set QSPLIT to -1 and L to 1 for p1/2(-1/2),p1/2(1/2)
>> in case.inq as described in the QTL technical report
>> ($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 <
>> <pareshchandra at iiserb.ac.in>pareshchandra at 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 <
>>> <pblaha at theochem.tuwien.ac.at>pblaha at 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
>>>>> < <pblaha at theochem.tuwien.ac.at>pblaha at theochem.tuwien.ac.at <mailto:
>>>>> <pblaha at theochem.tuwien.ac.at>pblaha at 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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