UT theoretical chemistry code forum

It worked. Thank you, that's very helpful.

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...

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 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.

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...