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PSMAXN error with larger ENMAX?

Posted: Thu Mar 06, 2014 12:28 am
by nsolomat
I'm running calculations with 20-30 atoms. The largest ENMAX is 400 eV and the smallest is 103 eV. When I manually enter the ENMAX to anything above 400 eV, I get the following error:

WARNING: PSMAXN for non-local potential too small
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
REAL_OPT: internal ERROR: -16 -20 -32 17
REAL_OPT: internal ERROR: -16 -20 -32 17
....

I've tried rearranging the POTCARS in order of decreasing ENMAX, but that did not work.

I'm using the standard PBE potentials.

My INCAR looks like this:

PREC = Normal
ENMAX = 520
EDIFF = 1e-4
IBRION = 2
ISIF = 3
NSW = 50
ISMEAR = 1 ; SIGMA = 0.020
POTIM = 0.020
ISTART = 0
PSTRESS = 0.0001
EDIFFG = 1e-4
LREAL= Auto
LCHARG = FALSE
LWAVE = FALSE

Any help would be appreciated!

PSMAXN error with larger ENMAX?

Posted: Thu Mar 06, 2014 10:55 am
by admin
The warning means that PSMAXN is too small for the required cutoff energy (ENMAX) the first of the atoms given in POTCAR.
Either use a harder potential or decrease ENMAX.

PSMAXN error with larger ENMAX?

Posted: Thu Apr 03, 2014 10:57 pm
by nsolomat
Solved it by setting LREAL=FALSE