What version of WIEN2k are you using?
In the Linux terminal, try entering the command:
parabolfit_lapw -h
If the WIEN2k version you are using has the old buggy script, it should
return:
parabolfit_lapw [ -t 2/3/4 ] [ -f FILEHEAD ] [ -scf '*xxx*.scf' ]
If it is using the new WIEN2k 21.1 script, it should return the new -g
option:
parabolfit_lapw [ -t 2/3/4 ] [ -f FILEHEAD ] [ -scf '*xxx*.scf' ] [-a/b/g]
If I recall correctly, another user got a monoclinic calculation work in
WIEN2k 21.1 using commands similar to:
cd case
parabolfit_lapw -t 4 -f case -g
For your calculation, that would likely be:
cd opt_bZn2V2O7_0.7GPa
parabolfit_lapw -t 4 -f opt_bZn2V2O7_0.7GPa -g
I don't have monoclinc files to test it, but "-t 2/3/4" in the command
of your email below instead of "-t 4" could maybe lead to errors.
Kind Regards,
Gavin
WIEN2k user
On 11/21/2022 5:46 PM, ma.azadparvar wrote:
Dear prof. Blaha,
Thank you for your reply. “Case” is not a real name. I wrote “case”
to avoid writing a long name.
The folder name is opt_bZn2V2O7_0.7GPa and the automatic name of the
SCF files is opt_bZn2V2O7_0.7GPa_mon___number of structure_defult.scf.
Maybe it's not correct?!
Anyway, I repeat “parabolfit_lapw “ without (-f FILEHEAD) and that
error exists.
Also, I changed the parabolfit script to “echo $type | x_lapw -f $file
eosfit6” and the error exists too.
I cannot solve this problem. Please guide me to solve it.
*Maliheh Azadparvar*
------------------------------------------------------------------------
*From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of
Peter Blaha <peter.bl...@tuwien.ac.at>
*Sent:* Sunday, November 20, 2022 6:32:35 PM
*To:* wien@zeus.theochem.tuwien.ac.at
*Subject:* Re: [Wien] Error in parabolfit_lapw for 4D optimization of
monoclinic structure
CAUTION: This email originated from outside the organization.
Are your files "Case*" or "case*" ?
What is the name of your directory ?
The capital letter makes a big difference.
Otherwise, I believe you used -f FILEHEAD in a wrong way (and this
option may even not work).
If our directory is called "case" and all your files also start with
"case", you should not use -f filehead. This option is only used
when the files are named differently than the directory.
I suggest you repeat parabolfit without this option.
Otherwise it could be that you should edit the following line in
parabolfit:
echo $type | x_lapw eosfit6
change to:
echo $type | x_lapw -f $file eosfit6
Am 20.11.2022 um 10:22 schrieb ma.azadparvar:
> Dear Wien2k users,
>
> I have optimized a monoclinic structure with option 7 "vary A, B, C ,
> and gamma (4D-case) monoclinic lattice". After optimization without any
> error (using 7 81 1%), I want to obtain lattice parameters. So by
> running the “parabolfit_lapw”:
>
>>>>>parabolfit_lapw -t 2/3/4 -f FILEHEAD -scf '*case*.scf' -g
>
> After running, I have faced with following error:
>
> /bin/ls:no match.
>
> The following scf files were used for analysis:
>
> Case_1_defult.scf
>
> .
>
> .
>
> .
>
> Case_81_defult.scf
>
> FILEHEAD.ene and FILEHEAD.latparam generated
>
> ERROR IN OPENING UNIT: 10
>
> FILE NAME:
>
> Case.ene
>
> STATUS:old
>
> FORM:formatted
>
> OPEN FAILED
>
> 0.008u 0.004s 0:00.01 0.0% 0+0k 0+0io 0pf+0w
>
>
> Please let me know how to solve this problem?
>
> Thank you in advance.
>
>
>
> *Maliheh Azadparvar*
>
>
> _______________________________________________
> 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
--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
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