error in berry phase calculation of NaF

Message

bighunter · #1 Post by **bighunter** » Wed Mar 26, 2008 1:09 pm

I would like to calculte the dipol of NaF using vasp.4.6.28
fllowing is my input files
INCAR
-------------------------------------------------------------------------------------
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
-------------------------------------------------------------------------------------
KPOINTS
-----------------------------------------------------------------------------------------
NaF
0
M
4 4 4
0 0 0
---------------------------------------------------------------------------------------
POSCAR
--------------------------------------------------------------------------------------
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
------------------------------------------------------------------------------------------------------------
atoms potential is paw,the error message occured in the end of OUTCAR
as following:
----------------------------------------------------------------------------------------------------------------
Error in subroutine BERRY: did not find all determinants

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

#2 Post by **admin** » Mon Apr 07, 2008 7:47 am

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.

bighunter · #3 Post by **bighunter** » Tue May 13, 2008 3:05 am

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