[Wien] unit of eval in case.in2

[Gavin Abo]

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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