My INCAR IS
LREAL = Auto
ENCUT = 550
ISTART = 0
ICHARG = 2
EDIFFG = -.001
EDIFF = 1E-06
NSW = 1000
IBRION = -1
POTIM = .2
ISIF = 2
ISYM = 2
ISMEAR = 0
SIGMA = .05
EFIELD = 1000000
LDIPOL = .TRUE
IDIPOL = 1
-------------------------------
KPOINTS is
Automatic mesh
0
Monkhorst Pack grid
1 1 12
0 0 0
----------------------------------
POSCAR is
1.00000000000000
27.00000 00.00000 00.00000
0.00000 27.00000 00.00000
0.00000 0.000000 27.00000
49
Cartessian
49 coordinate points in X Y and Z
--------------------------
As soon as I run I get this error
---------------------------------------------------------------------
VERY BAD NEWS! internal error in subroutine IBZKPT:
Reciprocal lattice and k-lattice belong to different class of lattices. 5
VERY BAD NEWS! internal error in subroutine SGRCON:
Found some non-integer element in rotation matrix 3
IBZKPT & SGRCON
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TAT
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IBZKPT & SGRCON
Last edited by TAT on Fri Aug 10, 2007 4:21 am, edited 1 time in total.
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admin
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IBZKPT & SGRCON
the error message says that the symmetry analysis of vasp finds 2 different lattice types for the real and the reciprocal lattice (simple cubic and simple tetragonal, respectively).
please choose a different k-mesh, appropriate for a cubic cell (nxnxn),
or switch off symmetry (ISYM=0)
please choose a different k-mesh, appropriate for a cubic cell (nxnxn),
or switch off symmetry (ISYM=0)
Last edited by admin on Tue Aug 14, 2007 2:20 pm, edited 1 time in total.