problems with convergence (PAW_PBE Al_h potential)
Posted: Mon May 15, 2006 5:52 pm
I tried to determine the convergency behavior of a primitive Al fcc cell. I have chosen the PAW_PBE Al_h potential and did some test within I varied the parameter in the INCAR file:
SYSTEM = Al fcc unit cell
ISTART = 0
ENCUT = 350.0
IALGO = 38
PREC = high
LREAL = A
ISMEAR = 1
SIGMA = 0.2
NBANDS = 15
------------------------
By increasing the ENCUT the total energy showed suddenly a jump instead of an asymtotic behaviour:
SIM_NO KMESH ENCUT IALGO NBANDS F E0
1 6 300 48 10 -.14987492E+02 -.14987228E+02
2 8 300 48 10 -.15034429E+02 -.15033879E+02
3 10 300 48 10 -.15028306E+02 -.15028087E+02
4 12 300 48 10 -.15011341E+02 -.15010816E+02
5 14 300 48 10 -.15008594E+02 -.15008136E+02
6 16 300 48 10 -.15015669E+02 -.15015594E+02
7 12 350 48 10 -.15028270E+02 -.15027743E+02
8a 12 400 38 10 -.15184279E+02 -.15188389E+02 -> warning of occupied highest band
8b 12 400 48 15 -.15056896E+02 -.15056361E+02
9a 12 450 38 25 -.15941366E+02 -.15976946E+02
9b 12 450 38 40 -.15941362E+02 -.15976935E+02
So to my question, is this result related to a wrong procedure or to the potential.
Thanks
SYSTEM = Al fcc unit cell
ISTART = 0
ENCUT = 350.0
IALGO = 38
PREC = high
LREAL = A
ISMEAR = 1
SIGMA = 0.2
NBANDS = 15
------------------------
By increasing the ENCUT the total energy showed suddenly a jump instead of an asymtotic behaviour:
SIM_NO KMESH ENCUT IALGO NBANDS F E0
1 6 300 48 10 -.14987492E+02 -.14987228E+02
2 8 300 48 10 -.15034429E+02 -.15033879E+02
3 10 300 48 10 -.15028306E+02 -.15028087E+02
4 12 300 48 10 -.15011341E+02 -.15010816E+02
5 14 300 48 10 -.15008594E+02 -.15008136E+02
6 16 300 48 10 -.15015669E+02 -.15015594E+02
7 12 350 48 10 -.15028270E+02 -.15027743E+02
8a 12 400 38 10 -.15184279E+02 -.15188389E+02 -> warning of occupied highest band
8b 12 400 48 15 -.15056896E+02 -.15056361E+02
9a 12 450 38 25 -.15941366E+02 -.15976946E+02
9b 12 450 38 40 -.15941362E+02 -.15976935E+02
So to my question, is this result related to a wrong procedure or to the potential.
Thanks