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: 7661
- Mon Jun 03, 2013 8:13 am
- Forum: VTSTTools
- Topic: Effect of tight convergence on band gap
- Replies: 2
- Views: 7661
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 ...
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 ...
- Mon Jun 03, 2013 8:04 am
- Forum: VTSTTools
- Topic: relation between negative and positive value of EDIFFG
- Replies: 1
- Views: 7035
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.