NEB wfn RESTART FILES

carlo antonio pignedoli c.pig... at gmail.com
Tue Oct 11 08:32:39 UTC 2016


Dear all, sorry for bothering you,
I have a problem with NEB, a problem that was fixed years ago
and now seems to appear again (probably I didn't notice a change in the
input structure):

In DFT NEB calculations it is FUNDAMENTAL that each replica is able to read
its own
.wfn file e.g.

 PROJ-BANDXX-RESTART.wfn

wit XX e.g. 01,02, .. ,16


This was achieved with the following input lines:

    &QS
      METHOD GPW
      EXTRAPOLATION USE_GUESS


    &SCF
      SCF_GUESS RESTART

    &GLOBAL
       PROJECT PROJ


Now, DESPITE in my working dir
I have all PROJ-BANDXX-RESTART.wfn files

and ADDITIONALLY the file  PROJ-RESTART.wfn

When i start the NEB calculation I waste a huge amount of time due to:

*** WARNING in qs_initial_guess.F:277 :: User requested to restart the
 ***
 *** wavefunction from the file named: ./PROJ-RESTART.wfn. This file does
 ***
 *** not exist. Please check the existence of the file or change properly
 ***
 *** the value of the keyword WFN_RESTART_FILE_NAME. Calculation continues
***
 *** using ATOMIC GUESS.

Can anybody help me with this?


Kind regards

Carlo Pignedoli
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