[Wien] SOC PDOS
Gavin Abo
gsabo at crimson.ua.edu
Thu Mar 3 11:20:59 CET 2016
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 <http://case.int> file ? I am confused how
> to get these density of states in case.dosevup file . I also checked
> the $WIENROOT/SRC_qtl/qtltext.f file. Kindly guide me.
>
> On Thu, Mar 3, 2016 at 2:06 PM, Gavin Abo <gsabo at crimson.ua.edu
> <mailto:gsabo at crimson.ua.edu>> wrote:
>
> For example, did you set QSPLIT to -1 and L to 1 for
> p1/2(-1/2),p1/2(1/2) in case.inq as described in the QTL technical
> report ($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 <http://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 <http://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 <http://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 <mailto: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
>> <mailto: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
>> <mailto:pblaha at theochem.tuwien.ac.at>
>> <mailto:pblaha at theochem.tuwien.ac.at
>> <mailto: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> <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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