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
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]
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
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
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
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
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
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