[Pw_forum] wfcdir and oldwfc

[Paolo Giannozzi]

Javier Fuhr wrote:

> I set wfcdir pointing to directories in the local hard drives 
> of the machines. However, the big *.oldwfc* and *.old2wfc* files, 
> necessary for the wfc extrapolation (I set wfc_extrapolation = 
> 'second_order'), are written in outdir [...] Is there a way to 
> write these files in the local directories?

yes, but you have to modify the code. See how variables 'wfc_dir'
and 'tmp_dir' are used in PW/openfilf90, do the same where files
'oldwfc' and 'old2wfc' are opened in PW/update_pot.f90 . It is
clumsy and obscure, it will be fixed sooner or later

> or is it  advised not to use wfc_extrapolation?

it doesn't make a big difference. Note that wavefunction
extrapolation doesn't work for USPP in versions < 4.

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy