[Wien] SOC PDOS

Thu Mar 3 10:18:31 CET 2016

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> 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 <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> 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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