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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110613/b5c081be/attachment.htm
