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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