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happy小海

新虫 (小有名气)

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[求助] 百思不得其解啊，请大神帮助。vasp计算简单立方晶体的弹性常数，k点取gamma，

vasp计算简单立方晶体的弹性常数，k点取gamma，老是报错Reciprocal lattice and k-lattice belong to different class of lattices
Kpoints
0
Gamma
3 3 3
0 0 0
incar
SYSTEM SrTiO3
   PREC = Accurate
   ENCUT = 340
   ISTART  = 0
   EDIFF = 1e-5
   EDIFFG  = -2e-2
   IALGO = 48
LCHARG  =.F.

   LREAL = .False.
ISPIN = 2

   NSW    = 500
   NBLOCK  = 1
   IBRION  = 6
   POTIM = 0.015
   ISIF = 3
   NFREE =4
   LWAVE = .F.
   LCHG  = .T.

   ISMEAR = -5
   SIGMA =0.1
计算结果outcar中的弹性常数
Direction XX       YY       ZZ       XY       YZ       ZX
--------------------------------------------------------------------------------
XX       6008.7972 1721.3692 1721.3692    0.0000    0.0000    0.0000
YY       1721.3692 6008.7972 1721.3692    0.0000    0.0000    0.0000
ZZ       1721.3692 1721.3692 6008.7972    0.0000    0.0000    0.0000
XY          0.0000    0.0000    0.0000 1837.3311    0.0000    0.0000
YZ          0.0000    0.0000    0.0000    0.0000 1837.3311    0.0000
ZX          0.0000    0.0000    0.0000    0.0000    0.0000 1837.3311
-------------------------------------------------------------------------------
实验数据为
C11=3423
C12=1063
C44=1073

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