ABINIT Discussion Forums

Hi,
I just obtained by completed .out and .log file.

I am scrolling through the files, and after each loop of each iteration I do not see
any change to the angles or acell.

Is this expected? I place no restraints on it this.

here is the relevant input file lines:
ntimimage 28
nimage 7
imgmov 5 #NEB
neb_algo 1 #Henkelsman
#neb_spring 0.05 0.05 #default why? who TF knows
mep_solver 1

chksymbreak 0
fxcartfactor 10.0
tolimg 1.d-3
istatimg 1 # need the energies -- a 0 gives no energies

dynimage 0 5*1 0

angdeg 8.9E+01 9.8E+01 8.9E+01
acell 1.15+01 2.00566290801334E+01 2.49374210709086E+01
xred
.....
.....

#angdeg_lastimg [commented out -- program bombs when included]
#acell_lastimg [commented out --program bombs when included]
xred_lastimg
.....
.....

....

Dear John,
The cell relaxation in PIMD is not yet implemented but it is planed (maybe on the way right now)... I think there is a missing stop/error message in the code if you want to do so, I'm going to check with the developer of that part of the code.
Best wishes,
Eric

No, it is no rush.
whenever it comes around is fine.
Just good to know that I am note doing anything wrong.
Love abinit.
Look fwd to the next code iteration.
tnx,
jb

Dear John,
Sorry I read to fast your email, cell relaxation is not ready in PIMD but should be OK for NEB...
Best wishes,
Eric