UT theoretical chemistry code forum

Dear Prof. Henkelman
You are right.
Thank you very much for your clear explanations.
Could I say that there are two energy barriers, 5.27 eV and 14.98 eV, in this MEP?

Hi everyone, I obtained the four extrema. The details of the "exts.dat" list in the following. Extrema 1 found at image 0.000000 with energy: 0.000000 Extrema 2 found at image 0.998673 with energy: 5.278743 Extrema 3 found at image 1.186320 with energy: 5.274689 Extrema 4 found at image 8....

[quote="yong"]I put the file "nebmake.pl" into a directory, and want to get 5 images. I used this command line: nebmake.pl ./5im/00/POSCAR ./5im/06/POSCAR 5 But it appears: nebmake.pl: Command not found. I am using the unix system of the University. What's wrong with me? Thanks f...

My OS environment is WinXP with Cygwin. I copied the vtstscripts into the folder vtstscripts of Drive D and I set up the path correctly into the .bash_profile. It is okay to run "vfin.pl dirname" directly. I saved all the neb i/o files into the folder "o4-1" in Drive D. I also cr...

Hi everyone, Thanks to Prof. Henkelman for your kind help and patience. I have already ran two cases of the Cl-NEB successfully. In order to analyze the simulation data carefully, I have few questions related to the post-analysis. 1. According to the suggestions of "nebmake.pl", "For ...

[quote="graeme"]The code was not compiled with mpi. See the OUTCAR:

vasp.4.6.28 25Jul05 complex
executed on IBMRS6000 date 2007.04.05 23:23:02
serial version[/quote]
Thank you very much for your kind help and patience.
Excused me! Let's my fault.

Dear vtsttool experts, I ran a NEB calculation in IBM P690a. I applied "nebmake.pl" to build the input images, and followed the vasp manual, to put the INCAR, KPOINTS, POTCAR to the directory where vasp is started. I got few error messages from the output screen. I listed them in the follo...

[quote="graeme"]Thanks for pointing out this problem. The code has been updated to avoid the statement that xlf is complaining about.[/quote]
I appreciate your help and great effort.
I have already compiled vtstcode in IBM P690 machine successfully.

Dear VTSTcode users, I downloaded the latest vtstcode.tar.gz to our IBM P690 machine (AIX with xlf). I have compiled and ran the standard VASP 4.6 on this machine without any problem. I'd like to apply VTSTcode to my research. Therefore, I compiled the vasp.4.lib code at first. The makefile was the ...