Re: [Wien] SOC PDOS

[Peter Blaha]

You have to use theqtl program for that.

Please read the UG how to set the input.

And of course, you have to edit 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
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Re: [Wien] SOC PDOS

[Paresh Chandra Rout]

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 <
pareshchan...@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 
> 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
>>> >
>>> wrote:
>>>
>>> You have to use theqtl program for that.
>>>
>>> Please read the UG how to set the input.
>>>
>>> And of course, you have to edit 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
>>>
>>>
>>> ___
>>> Wien mailing list
>>> Wien@zeus.theochem.tuwien.ac.at
>>> 
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> SEARCH the MAILING-LIST at:
>>>
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>
>>>
>>> --
>>>
>>>P.Blaha
>>>
>>> --
>>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>>> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
>>> Email: bl...@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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>>>
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>
>>>
>>>
>>>
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>> --
>>
>>   P.Blaha
>> --
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, 

[Wien] (no subject)

[said chibani]

Dear Wien Users ,
how to interpret the graphs of the optical properties   ( The imaginary
part of the complex dielectric and real part , the reflectivity R( w ),the
refractive index n( w ),the absorption coefficients, the electron
energy-loss function L( w )).

Please, could you help me?

Best wishes.
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Re: [Wien] SOC PDOS

[Paresh Chandra Rout]

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 
wrote:

> You have to use theqtl program for that.
>
> Please read the UG how to set the input.
>
> And of course, you have to edit 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
>>
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>
> --
>
>   P.Blaha
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
> --
> ___
> Wien mailing list
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
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Re: [Wien] SOC PDOS

[Peter Blaha]

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
> wrote:

You have to use theqtl program for that.

Please read the UG how to set the input.

And of course, you have to edit 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: bl...@theochem.tuwien.ac.at
WIEN2k: http://www.wien2k.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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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Re: [Wien] SOC PDOS

[Paresh Chandra Rout]

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 
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
>> >
>> wrote:
>>
>> You have to use theqtl program for that.
>>
>> Please read the UG how to set the input.
>>
>> And of course, you have to edit 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
>>
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> 
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>>
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>
>> --
>>
>>P.Blaha
>>
>> --
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
>> Email: bl...@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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>> SEARCH the MAILING-LIST at:
>>
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>
>>
>>
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>> SEARCH the MAILING-LIST 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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
> --
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Re: [Wien] Error in lapw2

[Lyudmila Dobysheva]

02.03.2016 14:44, hüsnü kara wrote:

I'm trying to do structure optimization for cubic CH3NH3PbI3. The
program was failed in lapw2:

...

Please, could you help me?


I am afraid nobody can help you. You should send much more information.

Best wishes
  Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 432045(office), 722529(Fax)
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