[Wien] Error in parabolfit_lapw for 4D optimization of monoclinic structure

[ma.azadparvar]

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

<mailto:m.azadparvar.87 at gmail.com>

________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <peter.blaha at tuwien.ac.at>
Sent: Sunday, November 20, 2022 6:32:35 PM
To: wien at 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*
>
>
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--
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