REAL_OPT: internal ERROR

Problems running VASP: crashes, internal errors, "wrong" results.


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jcconesa
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REAL_OPT: internal ERROR

#1 Post by jcconesa » Fri Nov 04, 2011 12:08 pm

Hi,
When doing a calculation with a relatively simple system (except that it has a relatively elongated unit cell: a= 5.364, b= 5.4170, c=23.6000) it aborts with the forllowing stdin output:

running on 8 nodes
distr: one band on 1 nodes, 8 groups
vasp.5.2.12 26May11 complex
POSCAR found : 3 types and 58 ions
scaLAPACK will be used
WARNING: PSMAXN for non-local potential too small
WARNING: PSMAXN for non-local potential too small
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
REAL_OPT: internal ERROR: -58 -58 -44 250
REAL_OPT: internal ERROR: -58 -58 -44 250
REAL_OPT: internal ERROR: -58 -58 -44 250
REAL_OPT: internal ERROR: -58 -58 -44 250
REAL_OPT: internal ERROR: -58 -58 -44 250
REAL_OPT: internal ERROR: -58 -58 -44 250
REAL_OPT: internal ERROR: -58 -58 -44 250
REAL_OPT: internal ERROR: -58 -58 -44 250

OUTCAR does not reveal any anomaly; its last lines are

maximum number of plane-waves: 83355
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 72
IXMIN= -16 IYMIN= -17 IZMIN= -73

NGX is ok and might be reduce to 66
NGY is ok and might be reduce to 68
NGZ is ok and might be reduce to 292

This is my INCAR file:

SYSTEM = opt 5 lyr
ALGO = Normal
ISMEAR = 0
LREAL=Auto
SIGMA = 0.1
PREC = Accurate
ISPIN =1
IBRION = 2
ISIF = 3
NSW = 50
LWAVE = .FALSE.

and KPOINTS:

Malla Monkhorst pack centrada en gamma
0 # calculo automatico de malla
G
6 6 2

POTCAR files are (as quoted in OUTCAR):
POTCAR: PAW_PBE Ti_sv 26Sep2005
POTCAR: PAW_PBE Zn 08Feb2005
POTCAR: PAW_PBE O_sv 05Jul2007

The system is expected to be semiconductor.
Anyone can help?
Thanks,
Last edited by jcconesa on Fri Nov 04, 2011 12:08 pm, edited 1 time in total.

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REAL_OPT: internal ERROR

#2 Post by admin » Fri Nov 04, 2011 2:26 pm

Last edited by admin on Fri Nov 04, 2011 2:26 pm, edited 1 time in total.

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