[Pw_forum] Required modifications for restarting NEB in QE V.4.3

[Chan-Woo Lee]

Dear QE users,

 

I need your help in figuring out how I can restart NEB calculations in new
QE V.4.3. In particular,

 

- As an initial step, based on advice from Dr. Lorenzo Paulatto
(http://www.quantum-espresso.org/user_guide/node29.html), all atoms except
moving (or problematic) atom are all fixed ( by adding 0 0 0 after
coordination of each atom) and NEB calculation was performed. For running
job, I used a single input file with command-line options "neb.x -inp ".
Luckily, I got converged images. 

 

- For next step, I needed to let all atoms for each image be relaxed. To do
so, 

 

   a. I modified initial input file (which contains both neb.dat and pw_*.in
files) as 0 0 0 --> 1 1 1  and added restart_mode = 'restart', line. This
didn't work. What I mean by this didn't work is that 0 0 0 was not changed
to 1 1 1. 

   b. I modified *.path as 0 0 0 --> 1 1 1. This also didn't work. Same as
case a.

   c. I modified pw_*.in as 0 0 0 --> 1 1 1. Now, it looks like working
fine. 

 

What I did to check whether the job is working fine is to see whether
coordinates in PW.out of each image directory are followed by 0 0 0 or not. 

 

My questions are:

 

1. "Exactly", what kind of files should be modified to restart NEB
calculations in new QE? (especially, 0 0 0-->1 1 1)

2. If I made mistakes in my calculations, which parts do I need to modify?

3. Any additional suggestions?

 

 

++++++++++++++++++++++++++++++++++++++

 

Chan-Woo Lee,  Ph. D.

 

Department of Chemistry, University of Pennsylvania

 

231 South 34th Street, Philadelphia, PA 19104-6323

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