UT theoretical chemistry code forum

Hello

Thanks a lot for your help, i haven't noticed that IBRION=5 writes out the eignvalues in OUTCAR, so all i need is there.

Hello
I performed a series of vibrational calculation in VASP using IBRION=5, and now i am looking for tools to extract the hessian matrix from the OUTCAR file i generated, in order to calculate thermodynamics properties. My question is two fold, are there script(s) for such task? and if so does one ...

Hello all

I generated a cube charge density file, however bader analysis code is giving me an error while trying to analyse it. The error i am getting is as follow:
GRID BASED BADER ANALYSIS (Version 1.03 11/13/17)

OPEN ... density.cube
GAUSSIAN-STYLE INPUT FILE
At line 47 of file cube_mod.f90 ...

Thank you, That would make sense.

Hello
I have just started using Bader code from the Henkelman group, great resource. I am looking at the H2O molecule, didn't calculate it just took it from the Utexas web, from The ACF file i see that oxygen has a charge of 9.251 and the hydrogen have 0.3766 each. The question i have is: in one of ...

Thank you for all your help. I will give it a try!

Thanks for your reply. I appreciate all the help i can get.
Follow up question, from my readings i understand that in order to work properly i have to have both valence and core electrons, and need to set up: LAECHG tag in INCAR, is that a feature that is supported in Vasp 5.4?

Thanks again

Hello Masters

I am pretty new in VASP community, and i was hoping to perform some bader analysis on molecular adsorption on surfaces for electrochem reactions. The first question i have is as follow: In order to perform bader analysis do i need to compile the code into VASP code!? I am currently ...