dear sir,
please explain this in detail.
why tight convergence is giing wrong band gap .
Search found 3 matches
- Wed Jun 05, 2013 3:47 pm
- Forum: VTSTTools
- Topic: Effect of tight convergence on band gap
- Replies: 2
- Views: 7620
- Mon Jun 03, 2013 8:13 am
- Forum: VTSTTools
- Topic: Effect of tight convergence on band gap
- Replies: 2
- Views: 7620
Effect of tight convergence on band gap
Dear sir, I make my incar file for geometry optimisation of a one dimensional polymer like this: SYSTEM=POLYMER PREC=Normal IBRION=2 EDIFF=1.0e-06 EDIFFG=1.0e-05 INIWAV=1 ISTART=0 ICHARG=2 After that I submit the job for band structure by using the CHGCAR CONTCAR file and perform a self-consistent r...
- Mon Jun 03, 2013 8:04 am
- Forum: VTSTTools
- Topic: relation between negative and positive value of EDIFFG
- Replies: 1
- Views: 6986
relation between negative and positive value of EDIFFG
Dear sir,
I want to know the relation between the negative and positive values of EDIFFG if there is.
If I take EDIFFG=-0.02 then what will be the equivalent positive value of EDIFFG for this.
I want to know the relation between the negative and positive values of EDIFFG if there is.
If I take EDIFFG=-0.02 then what will be the equivalent positive value of EDIFFG for this.