error in berry phase calculation of NaF

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


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bighunter
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Posts: 3
Joined: Mon Feb 20, 2006 3:34 am

error in berry phase calculation of NaF

#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?
Last edited by bighunter on Wed Mar 26, 2008 1:09 pm, edited 1 time in total.

admin
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error in berry phase calculation of NaF

#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.
Last edited by admin on Mon Apr 07, 2008 7:47 am, edited 1 time in total.

bighunter
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Posts: 3
Joined: Mon Feb 20, 2006 3:34 am

error in berry phase calculation of NaF

#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
Last edited by bighunter on Tue May 13, 2008 3:05 am, edited 1 time in total.

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