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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，
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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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