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

[Gavin Abo]

 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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