UT theoretical chemistry code forum

Dear Prof. Henkelman,

We set the EDIFFG= -0.1 for a coarse convergence, but the speed of the calculation is too slow to carry on. The job files are uploaded as the
TS. Is there any parameter settings you suggest to change?

Thank you!

Dear Prof. Henkelman, We encounter some problems using the force based optimizer ‘IOPT =7’ .The job files are uploaded as the TS4. 1. After 53 steps compulations, the force of 03 image suddenly rises to 40. Is this a normal condition? 2. The speed of compulation seems slow for the coarse parameter s...

Dear Prof. Henkelman, We try two different INCAR settings for frequency convergence, but the results seems that the parameters are not suitable.There’s two questions confusing us. The job files are uploaded as the freq1 and freq2 1. Are the two INCAR files correct ? 2. We set ‘ NSW = 1’, while using...

Dear Prof. Henkelman, We encounter the same problem when dealing with two different systems. The job files are uploaded as the System1 and System2. In both of these jobs, the 01-05 images are generally 2~5 eV over the initial state (IS, 00) and final state (FS, 06). We suspect that some kind of diff...

Dear Prof. Henkelman,

Thank you for your suggestions, and we will do these tests.
Best wishes!

Dear Prof. Henkelman, We try to study a C-S bond-breaking process and uploads three files for the same process: 01, 02 and 03. For 01, we set ediffg = -0.1 with iopt = 3, and the job is successfully converged. For 02, starting from the 01, we further set ediffg = -0.05 with iopt =3, however the job ...

Dear Prof. Henkelman, In your previous reply in a post "trouble in converge" (http://theory.cm.utexas.edu/forum/viewtopic.php?f=2&t=2887&sid=3f25d3f6016e238d85e707fde80ff0a6), you uploaded a complete job (neb2.tar.gz, as attached) calculated by Vasp 5.4.1-gamma. This job is converg...