[Wien] Error in parabolfit_lapw for 4D optimization of monoclinic structure
ma.azadparvar
ma.azadparvar at hsu.ac.ir
Tue Nov 22 08:35:49 CET 2022
Dear Gavin,
Thanks for your reply. I am using WIEN2k 21.1.
The command << parabolfit_lapw -t 4 -f case -g >> is correct and generates case.ene and case.latparam.
Unfortunately, I have faced another error:
opt_bZn2V2O7_0.7GPa.ene and opt_bZn2V2O7_0.7GPa.latparam generated
Enter dimension of fit (number of variable lattice parameters, 1-6):
4 fitcase 15 parameter
forrtl: severe (59): list-directed I/O syntax error, unit 10, file /home/path/opt_bZn2V2O7_0.7GPa/opt_bZn2V2O7_0.7GPa.ene
Image PC Routine Line Source
eosfit6 000000000047B87B Unknown Unknown Unknown
eosfit6 000000000044A652 Unknown Unknown Unknown
eosfit6 000000000044907C Unknown Unknown Unknown
eosfit6 0000000000403EED MAIN__ 67 eosfit6.f
eosfit6 0000000000403822 Unknown Unknown Unknown
libc.so.6 000014D41DC01D90 Unknown Unknown Unknown
libc.so.6 000014D41DC01E40 __libc_start_main Unknown Unknown
eosfit6 0000000000403725 Unknown Unknown Unknown
0.000u 0.012s 0:00.01 100.0% 0+0k 0+0io 0pf+0w
error: command /home/path/wien2k/eosfit6 eosfit6.def failed
I have checked case.ene and case.scf files related to the pointed line (67) but I could not find any bad numbers or any errors.
Please let me know how to fix it.
Best regards.
Maliheh Azadparvar
________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Gavin Abo <gabo13279 at gmail.com>
Sent: Tuesday, November 22, 2022 6:32:08 AM
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.
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><mailto:wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <peter.blaha at tuwien.ac.at><mailto:peter.blaha at tuwien.ac.at>
Sent: Sunday, November 20, 2022 6:32:35 PM
To: wien at zeus.theochem.tuwien.ac.at<mailto: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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--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at<mailto:peter.blaha at tuwien.ac.at> WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
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