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huterx金虫 (小有名气)
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[求助]
FD-3M结构计算的弹性模量是否正确
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用vasp直接计算方法得到的 TOTAL ELASTIC MODULI (kBar) Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------- XX 981.7718 603.6518 519.2990 0.0000 119.2929 0.0000 YY 603.6518 981.7718 519.2990 0.0000 -119.2929 0.0000 ZZ 519.2990 519.2990 1066.1246 0.0000 0.0000 0.0000 XY 0.0000 0.0000 0.0000 189.0600 0.0000 119.2929 YZ 119.2929 -119.2929 0.0000 0.0000 104.7072 0.0000 ZX 0.0000 0.0000 0.0000 119.2929 0.0000 104.7072 -------------------------------------------------------------------------------- POSCAR SCAR-Fd-3m 1.00000000000000 7.7310130606863057 0.0000000000000000 0.0000000000000000 3.8655065303431528 6.6952537075759784 -0.0000000000041446 3.8655065303431528 2.2317512358214158 6.3123457312399109 Ag In S 4 4 8 Direct 0.1250000000000000 0.6250000000000000 0.1250000000000000 0.6250000000000000 0.1250000000000000 0.1250000000000000 0.1250000000000000 0.1250000000000000 0.1250000000000000 0.1250000000000000 0.1250000000000000 0.6250000000000000 0.6250000000000000 0.1250000000000000 0.6250000000000000 0.1250000000000000 0.6250000000000000 0.6250000000000000 0.6250000000000000 0.6250000000000000 0.6250000000000000 0.6250000000000000 0.6250000000000000 0.1250000000000000 0.8708572569390016 0.3874282881829968 0.8708572569390016 0.3874282881829968 0.8708572569390016 0.8708571969389967 0.8708572569390016 0.8708571969389967 0.8708572569390016 0.8708571969389967 0.8708572569390016 0.3874282881829968 0.3791427430609985 0.8625717118170033 0.3791428030610035 0.8625717118170033 0.3791427430609985 0.3791427430609985 0.3791427430609985 0.3791428030610035 0.8625717118170033 0.3791428030610035 0.3791427430609985 0.3791427430609985 INCAR PREC = Accurate ENCUT = 500.0 EDIFF = 1e-6 ISMEAR = 0 SIGMA = 0.05 POTIM = 0.100 LCHARG = FALSE LWAVE = FALSE IBRION=6 ISIF=3 NFREE=4 EDIFFG = 1e-5 EDIFFG = -0.001 #NPAR = 4 KSPACING = 0.2 |
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