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

[Gavin Abo]

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-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*
> >
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at 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.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW: http://www.imc.tuwien.ac.at
> -------------------------------------------------------------------------
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