Vasp.5.2 doesn't run as Vasp.4.6
Posted: Thu May 27, 2010 5:35 pm
I would appreciate if someone could help me on Vasp.5.2.
Using the same compilation options and same input data I can not run a job using Vasp.5.2, while using Vasp.4.6 it runs well. I think is a dimensional problem, but I can't fix it. I am using:
PAW-PBE
IBRION=2
Hexagonal cell.
The problem appears when I increase the Number of Plane Waves (ENCUT). Bellow are two examples where, depend on the ENCUT value it runs well otherwise it simply stops without any error message:
Bulk system
Variables / Works / Does't works
NPLWV / 84672 / 110592
IRMAX / 1465 / 1963
IRDMAX / 3169 / 4078
NKPT / 14 / 14
IONS / 72 / 72
NGX,Y,Z / 42,42,48 / 48,48,48
Slab system
Works / Doesn't works
93312 / 128000
2056 / 2060
2292 / 3070
5 / 5
37 / 37
36,36,72 / 40,40,80
Thanks
Using the same compilation options and same input data I can not run a job using Vasp.5.2, while using Vasp.4.6 it runs well. I think is a dimensional problem, but I can't fix it. I am using:
PAW-PBE
IBRION=2
Hexagonal cell.
The problem appears when I increase the Number of Plane Waves (ENCUT). Bellow are two examples where, depend on the ENCUT value it runs well otherwise it simply stops without any error message:
Bulk system
Variables / Works / Does't works
NPLWV / 84672 / 110592
IRMAX / 1465 / 1963
IRDMAX / 3169 / 4078
NKPT / 14 / 14
IONS / 72 / 72
NGX,Y,Z / 42,42,48 / 48,48,48
Slab system
Works / Doesn't works
93312 / 128000
2056 / 2060
2292 / 3070
5 / 5
37 / 37
36,36,72 / 40,40,80
Thanks