[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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