UT theoretical chemistry code forum

That was prompt fix! Thank you! I tried the new version and it works well without any problem. By the way, I am trying to let our group members know this update. Would you explain me more about "right-hand coordiate system"? This simly indicates that previous Bader code read only non-negat...

Hello, This is similar problem with previous one ( http://theory.cm.utexas.edu/forum/viewtopic.php?f=1&t=1112 ) Files that I will discuss at here can be found from following Dropbox link: https://www.dropbox.com/sh/qfjn35r36rg264b/bOPaAITEpU OK... I will explain my situation. I produced cube fil...

In using nebmake.pl, I realized that if the sequence of atoms are not identical between two POSCAR files, nebmake.pl is not working correctly, For instance, let's assume that two POSCAR files (POSCAR_1 and POSCAR_2) are having position information of A,B,C, and D atoms, and POSCAR_1 has them as ABCD...

In previous answer for other users' question, it is explained that: "When I talk about forces being accurate enough near the minimum, I'm referring to the errors in the forces which are controlled by the electronic convergence criteria, ediff. When the forces are larger than the errors, curvatu...

I am trying to use DYNMAT rather than IBRION=5 in VASP code. What I am trying to do is as follows: Calculate vibrational frequencies of oxide bulk, oxide surface, and adsorbate on the oxide surface. I've read documents about DYNMAT and related codes and got following questions: 1) I understand that ...

I got additional question: Based on the answers here, I used IBRION=5 and got dynamic matrix as follows: 49 f = 4.185251 THz 26.296710 2PiTHz 139.604956 cm-1 17.308815 meV X Y Z dx dy dz 3.077752 1.971981 5.505232 0.493714 0.000264 0.054341 5.414283 5.915942 2.727125 0.493459 0.000274 -0.053818 2.58...

Hello, I am trying to get Phonons dispersion of my system [LaFeO3 (Perovskite)]. Based on the information on this forum, DYNMAT can give me information about phonon. However, I just want to be confirmed that DYNMAT can do that. Also, I want to know what is the difference between IBRION=5 in VASP cod...

Thank you for your reply. Even though the large volume of surface atoms, the charge from Bader analysis is OK if we assume that NG*F values are large enough? I am sure but If charge values influenced by each atom's volume, I think that large volume of surface atoms "may" influence the char...

Hello. I did Bader charge analysis on my oxide surface. I used double numbers of NGXF, NGYF, and NGZF. The problem is atomic volumes for surface atoms are too large and corresponding charge values are also different and I don't know whether the results are OK or not. My questions are 1) Is it OK to ...

Actually, my final goal is to see how oxygen molecules dissociate on surfaces and how oxygen adatom will diffuse into the surfaces...... That is why I believed that this is the place. I thought that I need to know how other people who use NEB, Dimer methods, etc set their EDIFF and EDIFFG for thier ...

Hi! I have a question about EDIFF and EDIFFG for VASP setting. I actually used following setting for my calculations. System: LaFeO3 EDIFF: 1E-07 EDIFFG: -0.0005 These were OK but for surface calculations, I can not have convergence with these setting. How you all set EDIFF and EDIFFG for your surfa...