Search found 8 matches

by itando01
Tue Sep 04, 2018 6:00 pm
Forum: VTSTTools
Topic: Extracting Hessian Matrix from OUTCAR file
Replies: 2
Views: 9551

Re: Extracting Hessian Matrix from OUTCAR file

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.
by itando01
Mon Sep 03, 2018 2:22 pm
Forum: VTSTTools
Topic: Extracting Hessian Matrix from OUTCAR file
Replies: 2
Views: 9551

Extracting Hessian Matrix from OUTCAR file

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...
by itando01
Thu Aug 02, 2018 6:52 pm
Forum: Bader
Topic: Cube File not working with Bader Analysis
Replies: 2
Views: 15440

Cube File not working with Bader Analysis

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 (unit...
by itando01
Thu Jun 14, 2018 7:35 pm
Forum: Bader
Topic: Determining the valence Charge on an atom
Replies: 2
Views: 15572

Re: Determining the valence Charge on an atom

Thank you, That would make sense.
by itando01
Thu Jun 14, 2018 5:57 pm
Forum: Bader
Topic: Determining the valence Charge on an atom
Replies: 2
Views: 15572

Determining the valence Charge on an atom

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 ...
by itando01
Thu Jun 14, 2018 12:49 pm
Forum: Bader
Topic: Do I need to compile Bader code into Vasp Code
Replies: 4
Views: 19036

Re: Do I need to compile Bader code into Vasp Code

Thank you for all your help. I will give it a try!
by itando01
Wed Jun 13, 2018 9:16 pm
Forum: Bader
Topic: Do I need to compile Bader code into Vasp Code
Replies: 4
Views: 19036

Re: Do I need to compile Bader code into Vasp Code

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
by itando01
Wed Jun 13, 2018 12:33 pm
Forum: Bader
Topic: Do I need to compile Bader code into Vasp Code
Replies: 4
Views: 19036

Do I need to compile Bader code into Vasp Code

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 usi...