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huterx

金虫 (小有名气)

应助: 9 (幼儿园)
金币: 1485.5
散金: 300
红花: 2
帖子: 193
在线: 432.8小时
虫号: 1380155
注册: 2011-08-26
专业: 凝聚态物性 II ：电子结构

[求助] FD-3M结构计算的弹性模量是否正确

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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