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[求助] VASP计算时需要考虑范德华力，我的体系有铊元素,对应的VDW_C6= 和VDW_R0=值是多少急求已有2人参与

VASP计算时需要考虑范德华力，我的体系有铊元素，对应的LVDW=.TRUE.
VDW_RADIUS=30.0
VDW_SCALING=0.75
VDW_D=20.0
VDW_C6= 和
VDW_R0=值是多少？急求，谢谢!!!!!!

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1楼 2015-05-20 15:31:22

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14楼: Originally posted by 微6凉 at 2015-07-28 11:34:50
请问pt的这些值是什么呢？希望能给与帮助...

用我前面说的方法做就可以了吧。。。。
其实我发现新版VASP里面集成了后面那些元素的值了，你可以看看源代码里面有(vdwforcefield.F)：

1234 FORMAT(/," DFT-D2 method for vdW energy calculation",&
/," -------------------------------------------------------------------"

  1235 FORMAT(/,"  Parameters of vdW forcefield:",&
            /,"       C6(Jnm^6/mol)    R0(A)",&
            /," -----------------------------"

  1236 FORMAT(" ",A2,5X,F7.3,8X,F7.3)
  2250 FORMAT(/,"  IVDW = ",I3)
  1237 FORMAT("  VDW_RADIUS = ",F9.3," A"

  1233 FORMAT("  VDW_S6 = ",F9.3)
  1241 FORMAT("  VDW_SR = ",F9.3)
  1240 FORMAT("  VDW_D = ",F9.3)
  2246 FORMAT("  LVDW_EWALD = ",L1)


      if (historycounter==1) then
         ALLOCATE(cc_(T_INFO%NTYP),r0_(T_INFO%NTYP))
         tags=(/'H ','He','Li','Be','B ','C ','N ','O ','F ','Ne',&
               'Na','Mg','Al','Si','P ','S ','Cl','Ar','K ','Ca',&
               'Sc','Ti','V ','Cr','Mn','Fe','Co','Ni','Cu','Zn',&
               'Ga','Ge','As','Se','Br','Kr','Rb','Sr',&
               'Y ','Zr','Nb','Mo','Tc','Ru','Rh','Pd','Ag','Cd',&
               'In','Sn','Sb','Te','I ','Xe','X ', &
               'Cs','Ba','La','Ce','Pr','Nd','Pm',&
               'Sm','Eu','Gd',&
               'Tb','Dy','Ho','Er','Tm','Yb','Lu',&
               'Hf','Ta','W ','Re','Os','Ir','Pt','Au','Hg',&
               'Tl','Pb','Bi','Po','At','Rn'/)

         cc=(/0.14,0.08,1.61,1.61,3.13,1.75,1.23,0.70,0.75,0.63,&
               5.71,5.71,10.79,9.23,7.84,5.57,5.07,4.61,10.8,10.8,&
               10.8,10.8,10.8,10.8,10.8,10.8,10.8,10.8,10.8,10.8,&
               16.99,17.10,16.37,12.64,12.47,12.01,24.67,24.67,&
               24.67,24.67,24.67,24.67,24.67,24.67,24.67,24.67,24.67,24.67,&
               37.32,38.71,38.44,31.74,31.50,29.99,29.99, &
               315.275,226.994,176.252,140.68,140.68,140.68,140.68,&
               140.68,140.68,140.68, &
               140.68,140.68,140.68,140.68,140.68,140.68,140.68, &
               105.112,81.24,81.24,81.24,81.24,81.24,81.24,81.24,57.364,&
               57.254,63.162,63.540,55.283,57.171,56.64/)
         r0=(/1.001,1.012,0.825,1.408,1.485,1.452,1.397,1.342,1.287,1.243,&
               1.144,1.364,1.639,1.716,1.705,1.683,1.639,1.595,1.485,1.474,&
               1.562,1.562,1.562,1.562,1.562,1.562,1.562,1.562,1.562,1.562,&
               1.650,1.727,1.760,1.771,1.749,1.727,1.628,1.606,&
               1.639,1.639,1.639,1.639,1.639,1.639,1.639,1.639,1.639,1.639,&
               1.672,1.804,1.881,1.892,1.892,1.881,1.881,&
               1.802,1.762,1.720,1.753,1.753,1.753,1.753,&
               1.753,1.753,1.753,&
               1.753,1.753,1.753,1.753,1.753,1.753,1.753,&
               1.788,1.772,1.772,1.772,1.772,1.772,1.772,1.772,1.758,&
               1.989,1.944,1.898,2.005,1.991,1.924/)