[Wien] unit of eval in case.in2

[shamik chakrabarti]

Dear Prof. Gavin,

                     Thank you so much for your elaborate answer. I really
appreciate it.
Thanks once again.

with best regards,

On Sat, 11 May 2024 at 20:47, Gavin Abo <gabo13279 at gmail.com> wrote:

> To find the answer to your question, it might help to look at the WIEN2k
> 23.2 source code.
>
> In SRC_lapw2/fermi.F, lines 108 and 109 should have:
>
>          IF(myid.EQ.0) write(21,'(//,27h       TEMP.-SMEARING WITH
> ,f10.5,4h Ry )')  &
>               etemp
>
> In x_lapw, line 979 should have:
>
> 21,'$file.scf2$sc$hf$updn','unknown','formatted',0
>
> From the above, it looks like the file unit 21 would be a calculation case
> file having the file extension .scf2*, where * could be hf for .scf2hf for
> example depending on the type of calculation being ran.
>
> I would suggest setting eval as 0.0018 in case.in2, then check the
> case.scf2* file(s) after lapw2 finishes running to see if it prints
>
> TEMP.-SMEARING WITH 0.0018 Ry
>
> Then, do it again but with 0 in case.in2, then check the case.scf2*
> file(s) to see if it prints
>
> TEMP.-SMEARING WITH 0 Ry
>
> or if it instead prints
>
> TEMP.-SMEARING WITH 0.0018 Ry
>
> The WIEN2k 23.1 (or 23.2) userguide [1] on page 160 has
>
> eval         when efmod is set to TEMP(S) (eval=0 will lead to room
> temperature broadening, 0.0018 Ry ...
>
> If I interpreted the userguide correctly, by setting eval to 0, the
> program uses that as a shorter way to set 0.0018 for room temperature
> broadening in units of Rydberg (Ry) such that in the case.scf2* file you
> will likely find
>
> TEMP.-SMEARING WITH 0.0018 Ry
>
> In summary, if you inspect the case.scf2* output file, it looks like you
> could determine what the program is correctly using compared to the eval
> value you set.
>
> [1] http://wien2k.at/reg_user/textbooks/usersguide.pdf
>
> Hopefully that helps and kind regards,
> Gavin
> WIEN2k user
>
> On 5/9/2024 8:20 AM, shamik chakrabarti wrote:
>
> Is it that we have to use either 0 or 0.0018 for room temperature
> broadening?
>
> On Thu, 9 May 2024, 17:40 shamik chakrabarti, <shamik15041981 at gmail.com>
> wrote:
>
>> sorry the query should be eval to 0.00 or 0.0018?
>>
>> On Thu, 9 May 2024 at 17:39, shamik chakrabarti <shamik15041981 at gmail.com>
>> wrote:
>>
>>> Dear Wien2k users,
>>>
>>>                 I have a query. What is the unit of eval in case.in2. I
>>> want to change TETRA to TEMP in case.in2. Should I change the eval to 0.018
>>> or kept it to 0 ?
>>>
>>> Looking forward to your response in this regard.
>>>
>>> with regards,
>>>
>>> --
>>> Dr. Shamik Chakrabarti
>>> Research Fellow
>>> Department of Physics
>>> Indian Institute of Technology Patna
>>> Bihta-801103
>>> Patna
>>> Bihar, India
>>>
>>
>>
>> --
>> Dr. Shamik Chakrabarti
>> Research Fellow
>> Department of Physics
>> Indian Institute of Technology Patna
>> Bihta-801103
>> Patna
>> Bihar, India
>>
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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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