My Community

I would like to calculte the dipol of NaF using vasp.4.6.28
fllowing is my input files
INCAR
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general:
SYSTEM =NaF bulk
ENMAX = 400
ISMEAR = 0 ; SIGMA =0.5
ALGO= F
EDIFF=1.0E-7
PREC=high
special:
LBERRY = .TRUE.
IGPAR = 2
NPPSTR = 6
DIPOL = 0.25 0.25 0.25
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KPOINTS
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NaF
0
M
4 4 4
0 0 0
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POSCAR
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NaF
4.5102
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
1 1
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.500000000000000
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atoms potential is paw,the error message occured in the end of OUTCAR
as following:
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Error in subroutine BERRY: did not find all determinants

Matrix CMK is not an nxn matrix for
ISTR = 1 j = 0
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why?

1) please update your forum account email address, the one under which you are registered does not work
2) your calulation must have given a wrong electronic solution of the problem.

i have update my email address. my calculation was following the steps of vasp userguide,how to correct the error of the calculation? thank you very much