convergence problem with isolated Ti atom
Posted: Wed Feb 20, 2008 5:53 pm
The seemingly simple run did not converge in 300 electronic steps. I really did not expect the bad convergence. I was trying to find the total energy of an isolated Ti atom, but VASP refused to converge. The INCAR is
--------------------------------------------
SYSTEM = isolated Ti
ISTART = 0; INIWAV = 1; ICHARG = 2
IALGO = 48
PREC = High
ENCUT = 290.00
EDIFFG = -0.01; EDIFF = 1E-5
ISMEAR = 1; SIGMA = 0.2
IBRION = 2; ISIF = 2; NSW = 20
LWAVE = .False.; LCHARG = .False.
#LREAL = .FALSE.
#LPLANE = .TRUE.
NPAR = 1; NSIM = 4
NBANDS = 12
----------------------------------------------
And I used one k-point, Gamma centered. One Ti atom resides in a 10x11x12 cell. The PAW potential is from vasp resposire.
How to improve the convergence? Because it is an isolated atom, it should be easy to set up the job and test. I am curious to see different results.
<span class='smallblacktext'>[ Edited ]</span>
--------------------------------------------
SYSTEM = isolated Ti
ISTART = 0; INIWAV = 1; ICHARG = 2
IALGO = 48
PREC = High
ENCUT = 290.00
EDIFFG = -0.01; EDIFF = 1E-5
ISMEAR = 1; SIGMA = 0.2
IBRION = 2; ISIF = 2; NSW = 20
LWAVE = .False.; LCHARG = .False.
#LREAL = .FALSE.
#LPLANE = .TRUE.
NPAR = 1; NSIM = 4
NBANDS = 12
----------------------------------------------
And I used one k-point, Gamma centered. One Ti atom resides in a 10x11x12 cell. The PAW potential is from vasp resposire.
How to improve the convergence? Because it is an isolated atom, it should be easy to set up the job and test. I am curious to see different results.
<span class='smallblacktext'>[ Edited ]</span>