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 run using 10 KPOINTS in line mode in direction of polymer extension.
I get the almost correct value of band gap. but the dE value in OSZICAR file was gone only upto 0.392E-02 whereas I had given the value of EDIFFG 1E-05.
To correct this problem, I use the incar file with NSW=200 & ISMEAR=0 AND NSW=200 & ISMEAR=1 respectively in two different jobs to see the results.
the value of dE goes to E-05. But the band gap is incorrect in both cases.
I am finding difficulty to understand the reason for this.
Is tight convergence bother the band gap or there is any other mistake.
Please guide me.
Effect of tight convergence on band gap
Moderator: moderators
Re: Effect of tight convergence on band gap
Every calculation should be converged with respect to the input parameters.
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Re: Effect of tight convergence on band gap
dear sir,
please explain this in detail.
why tight convergence is giing wrong band gap .
please explain this in detail.
why tight convergence is giing wrong band gap .