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 ...

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 anoth...

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/pa...

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 (c...

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?