The files you send are much too large.
Anyway, case.ene and case.latparam must look like:
-12035.77743100
-12035.75697968
-12035.79115863
and
12.44102 9.30176 15.97764 1.277
12.44102 9.30176 15.81786 1.277
12.56668 9.30176 15.97764 1.277
12.69235 9.30176
From the error message, it looks like the program (eosfit6) encounters
an issue reading in the energy values in your opt_bZn2V2O7_0.7GPa.ene file.
As Lyudmila has already mentioned [1], if you need additional help with
that, you would need to provide the opt_bZn2V2O7_0.7GPa.ene file.
[1]
htt
22.11.2022 11:35, ma.azadparvar wrote:
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 variab
ow to fix it.
Best regards.
Maliheh Azadparvar
From: Wien on behalf of Gavin Abo
Sent: Tuesday, November 22, 2022 6:32:08 AM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Error in parabolfit_lapw for 4D optimization of monoclinic
structure
CAUTION
Please guide me to solve it.
*Maliheh Azadparvar*
*From:* Wien on behalf of
Peter Blaha
*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 op
mail.com>
From: Wien on behalf of Peter Blaha
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 o
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
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 FIL
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