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]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22119.html
Kind Regards,
Gavin
WIEN2k user
On 11/22/2022 12:35 AM, ma.azadparvar wrote:
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*
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