UT theoretical chemistry code forum

by thoroughly studying， i find fnv correction may be more useful

减小ediff到1e-8. ENCUT=550 (1.3 ENMAX)

Dear professor, In order to obtain a stable structure, I want to get it with Ediffg=-0.001. However, when i relaxed the structure coming from CONTCAR with Ediffg=-0.005, the energy of the system remained constant and the force stayed at -0.004. What is the problem? I have set IBRION=2 or 1, but it d...

The electronic steps do not seem to converge after reduce Amix. How can i solve the problem?
Thanks for attention and support.

Dear professor,
When i am doing static calculation, the electronic step does not seem to converge. However, i get the structure with ediff=1E-5. Can you help me?
Wish you happy new year.

Wow, it is really amazing. I appreciate your help very, very much. How can you get the idea？ Can you tell the way of solving this kind of problems？I only know three ways to solve the problem of divergence. First of all, it is needed to lower the ediff than that of unreasonable starting guess. Second...

IBRION=3 and POTIM=0.1 does not seems to work. How can i solve it? This obstacle makes me crazy =.=

Dear professor,
Thanks for your help. And can i be a member of your group as a exchange student for one or two years？
Yidan Wei

Dear professor, This is the first time for me to use IBRION=3. Therefore, i do not know which method should be used. Is the damped molecular dynamics mode or the velocity quench algorithm? And Can you simply interpret the theory and the reason of divergence with IBRION=1 or IBRION=2？ Thanks very muc...

Dear professor，
Thanks very much，i will try today. I am very appreciate your knowledge and your kindness, can i transfer to your university? I want to learn more and study further with you.
Yidan Wei

Here is the attachments. Thanks for your help.

Dear professor, Thanks for your help all the time. However, i have to ask for help again. When i relax the structure, I found it hard to converge. I tried IBRION=1 or 2 which cannot satisfy the standards (EDIFFG=-0.02). And the energy vibrated significantly. In the past, you told me that the energy ...

Thanks，professor. You really help me a lot.

Dear professor, I am a student from China. Can I ask you a question? I am doing a interface of semiconductor and insulator. Can the monopole be used to correct the interaction in interfaces, as i saw you used it to calculate silicon? Or must the dipole be used when the interface is calculated? Thank...

here is the attachment