UT theoretical chemistry code forum

Posted: **Mon Jan 01, 2018 1:52 pm**

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.

Posted: **Tue Jan 02, 2018 1:55 pm**

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

UT theoretical chemistry code forum

The system donot converge

The system donot converge

Re: The system donot converge