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Sassari

应助: (幼儿园)
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虫号: 813754

[交流] 【求助】VASP报错—— Reciprocal lattice and k-lattice 。。。。

我算了一个Nb的表面
完了总是报错
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
~

POSCAR是从CASTEP里拷过来的

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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请教各位高手了，这是怎么回事哩。模型是优化好的，我想算他的总能量。

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