UT theoretical chemistry code forum

Thank you for your reply. You can log in my accout of High Performance Computing to check the problem. I have sent you my account and password by email.

Thank you Professor Graeme Henkelman. The problem solved by using a TIMESTEP of 0.01 first, and later using TIMESTEP of 0.05. But if I use a TIMESTEP of 0.01 first, and later I use TIMESTEP of 0.1, still it can't converged.

It seems the attachment didn't upload successfully. I attach it again here. Could anyone give me any advises? Thank you!

Dear Professor Graeme Henkelman,

I try to do structural calculation of amorphous MoSx using EON-aKMC. First, I try to run the example of "akmc-cu100mrr-vasp". But I can't run it correctly. Here is the error infomation


Server is locked by pid 135075
Server is locked by pid 135075
Traceback (most ...

Dear Professor Graeme Henkelman,

I'm trying to do a cNEB calculation of CO oxidation on In2O3. I use IOPT = 1, EDIFF = 1E-7, EDIFFG = -5E-02. The calculation didn't converge. I changed the paremeters to IOPT = 2 or 3, EDIFF = 1E-5, EDIFFG = -1E-01. Still it can't converge. I use images = 5. In ...

I try to run the example of "akmc-cu100mrr-vasp", some error information were reported as this:


Server is locked by pid 135075
Server is locked by pid 135075
Server is locked by pid 135075
Server is locked by pid 135075
Traceback (most recent call last):
File "/public3/home/sc55763/para/eon/bin ...

The .con format is a bit of a strange and poorly defined format. My suggestion is to make a POSCAR file and then convert it to .con with the vasp2con.pl script in the vtstscripts: https://theory.cm.utexas.edu/vtsttools/scripts.html

I can also briefly explain the con format here:

Generated by ASE ...

I don't know how to prepare pos.pon file. I didn't find information about it on website. I don't know the meaning of parameters in pos.con. Could anyone help me about that?