Hello Eric,
I am referring to the the SCF cycle. The values just never converge. It goes up and down.
Best,
Csun
Search found 3 matches
- Fri Oct 09, 2020 3:25 am
- Forum: Ground state
- Topic: SCF does not converge for Band Structure
- Replies: 3
- Views: 3976
- Thu Sep 24, 2020 10:06 pm
- Forum: Ground state
- Topic: SCF does not converge for Band Structure
- Replies: 3
- Views: 3976
SCF does not converge for Band Structure
I need to have the SCF converge for my band structure calculation. However, I tried both toldfe and toldff for this convergence and does not work even with nstep 100. But, I was able get a converged ecut, ngkpt, and did the relaxation for the 2D material. Can somebody share some tips on how to ease ...
- Fri Jun 05, 2020 10:08 pm
- Forum: Link to other codes
- Topic: Help with various Pseudopotential files read in
- Replies: 1
- Views: 6778
Help with various Pseudopotential files read in
Hello all,
I am having trouble reading in a pseudopotential file for silicon based on Tutorial 3. In the tbase3_x.files, I changed the the last line to Si.GGA_PBE-JTH.xml. This was the only change I made in all. Please help me fix my error. Thanks! P.S. I attached two photos below of the code.
I am having trouble reading in a pseudopotential file for silicon based on Tutorial 3. In the tbase3_x.files, I changed the the last line to Si.GGA_PBE-JTH.xml. This was the only change I made in all. Please help me fix my error. Thanks! P.S. I attached two photos below of the code.