[Wien] scf2forces

[Gavin Abo]

I have almost no experience with the Phonopy package, but I did some 
looking into it.

What version of Phonopy are you using?

What scf2forces package are you using?  I was able to get the same error 
messages with the package SRC_scf2forces_old_format.tar.gz from the 
WIEN2k unsupported page [ http://www.wien2k.at/reg_user/unsupported/ ].  
So I suspect that you are likely using 
SRC_scf2forces_old_format.tar.gz.  That package requires that the 
version of Phonopy that you are using be before 0.9.4.

If you are using phonopy 0.9.4 or newer, you would need to use 
SRC_scf2forces.tar.gz on the WIEN2k unsupported page.  I tried 
SRC_scf2forces.tar.gz with the latest Phonopy 1.10.0 [ 
https://sourceforge.net/projects/phonopy/files/phonopy/phonopy-1.10/ ], 
but I don't know if the scf2forces package has been maintained to keep 
its compatibility with the Phonopy package as it crashed when I ran it 
with a forrtl: severe error.  Though, that might be because I gave it 
bad input or there could be a problem with my executable.

On the other hand, instead of using scf2forces, I used the experimental 
support option in Phonopy 1.10.0 [ 
http://atztogo.github.io/phonopy/wien2k.html#wien2k-interface ]:

phonopy --wien2k -f case-001.scf case-002.scf

I don't know if it produced the correct FORCE_SETS, but it ran fine 
(there were no errors) and created the FORCE_SETS file.

I hope that helps.

On 2/12/2016 6:23 AM, Rajneesh Chaurasiya wrote:
> ||||Dear sir,
>
> I installed the phonopy package for phonon calculation. I have used 
> the hexagonal ZnO structure for phonon calculation so i make a 
> supercell (2*2*2) and initialize the structure. after initialization 
> it required to find the force on the each atom so used scf2forces but 
> it showing some error which is give below.
>
>  error in opening DISP
>  error in opening FORCES
>  error in opening *.struct
>  error in opening *.scf
>
> so please give me your suggestion.
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