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VERY BAD NEWS! internal error in subroutine IBZKPT:
Reciprocal lattice and k-lattice belong to different class of lattices.      40

INCAR


ISTART=0
ENCUT=400
GGA=91
ISMEAR=0
PREC=Accurate
ICHAGE=2
LREAL=A

KPOINTS

Automatic generation
0
Monhkorst pack
5 5 1
0 0 0
~

POSCARÊÇ´ÓCASTEPÀ�¹ýÀ´µÄ

Nb
1
0.0000000000    0.0000000000   24.9771713923
6.6331068990    0.0000000000    0.0000000000
0.0000000000    6.6331068990    0.0000000000
28
Direct
0.0581572321    0.0000000000    0.0000000000
0.3302266612    0.0000000000    0.0000000000
0.1935534250    0.0000000000    0.0000000000
0.0581572321    0.5000000000    0.5000000000
0.3302266612    0.5000000000    0.5000000000
0.1935534250    0.5000000000    0.5000000000
0.0588877459    0.0000000000    0.5000000000
0.3200810260    0.0000000000    0.5000000000
0.1936772863    0.0000000000    0.5000000000
0.0588877459    0.5000000000    0.0000000000
0.3200810260    0.5000000000    0.0000000000
0.1936772863    0.5000000000    0.0000000000
0.1247281847    0.2500822308    0.2499177692
0.3994516127    0.3119709366    0.1880290634
0.0000000000    0.2499458663    0.2500541337
0.2593022603    0.2561622011    0.2438377989
0.1247281847    0.7499177692    0.7500822308
0.3994516127    0.6880290634    0.8119709366
0.0000000000    0.7500541337    0.7499458663
0.2593022603    0.7438377989    0.7561622011
0.1247281847    0.7500822308    0.2500822308
0.3994516127    0.8119709366    0.3119709366
0.0000000000    0.7499458663    0.2499458663
0.2593022603    0.7561622011    0.2561622011
0.1247281847    0.2499177692    0.7499177692
0.3994516127    0.1880290634    0.6880290634
0.0000000000    0.2500541337    0.7500541337
0.2593022603    0.2438377989    0.7438377989
~
~
~
~
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Originally posted by guitar2033 at 2009-9-8 09:33:

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Reciprocal lattice and k-lattice belong to different class of lattices
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