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

[Peter Blaha]

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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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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