[Wien] SOC PDOS
Paresh Chandra Rout
pareshchandra at iiserb.ac.in
Thu Mar 3 07:31:38 CET 2016
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>
> 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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>>> --
>>>
>>> P.Blaha
>>>
>>> --------------------------------------------------------------------------
>>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>>> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
>>> Email: blaha at theochem.tuwien.ac.at
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>> --
>>
>> P.Blaha
>> --------------------------------------------------------------------------
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
>> Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
>> WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
>> --------------------------------------------------------------------------
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>
>
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