Search found 5 matches
- Tue May 05, 2009 9:48 pm
- Forum: VTSTTools
- Topic: Using con2xyz.pl
- Replies: 2
- Views: 10055
Re: Using con2xyz.pl
It worked. Thank you, that's very helpful.
- Tue May 05, 2009 3:45 pm
- Forum: VTSTTools
- Topic: Using con2xyz.pl
- Replies: 2
- Views: 10055
Using con2xyz.pl
Hi, I want to convert my CONTCAR file into xyz format using con2xyz.pl, so I made a copy of CONTCAR and called it 'ni111.con', then I used the command con2xyz.pl ni111.con What I got is: writing to ni111.xyz Total: 0 and a ni111.xyz file which does not contain the xyz coordinates. Am I using this co...
- Mon Mar 30, 2009 4:23 pm
- Forum: VTSTTools
- Topic: A question of using NEB
- Replies: 4
- Views: 10545
Re: A question of using NEB
Hi Graeme,
Thanks for you input. I found where the problem came from. I changed my mpi version which is different from the one I used to compile vasp. Now the calculations are behaving well. Thanks again.
B
Thanks for you input. I found where the problem came from. I changed my mpi version which is different from the one I used to compile vasp. Now the calculations are behaving well. Thanks again.
B
- Sun Mar 29, 2009 8:38 pm
- Forum: VTSTTools
- Topic: A question of using NEB
- Replies: 4
- Views: 10545
Re: A question of using NEB
Thanks graeme. I did use an MPI version of the VASP code. I also used a multiple number of processors based on the number of images used. If I set up the calculations right, could this be that the processors of my computer cluster are not communicating correctly? Thanks again.
- Sun Mar 29, 2009 2:21 pm
- Forum: VTSTTools
- Topic: A question of using NEB
- Replies: 4
- Views: 10545
A question of using NEB
Hi, I ran my NEB calculations using 5 images with one image for one cluster node. I found that only one image is generating output files, such as, OSZICAR, OUTCAR and so on. I want to make sure first that I set up the calculations correctly. So here is my input file (INCAR): SYSTEM = NEB PREC = Norm...