6楼: Originally posted by 改王之王 at 2011-09-13 21:49:26:
但是O的赝势我这样输入的
label1, occupancy > 2p 2
label1, occupancy > 2s 2
label1, occupancy > 1s 2
label1, occupancy > 1s 2
不知道这样对不对，O只有三个轨道电子，可是要输入四次，最后 ...

oxygen, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang (1992), l= 2 local
  8.000  6.000    021003              zatom,zion,pspdat
   6         7    3   2    473     0       pspcod,pspxc,lmax,lloc,mmax,r2well
  0.000  0.000  0.000                 rchrg, fchrg, qchrg
5--- These two lines are available for giving more information, later
6
7-Here follows the cpi file from the fhi98pp code-
6.00000E+00    4
0.0000    0.0000    0.0000   0.0000
  0.0000    .00e+00   .00e+00
  0.0000    .00e+00   .00e+00
  0.0000    .00e+00   .00e+00
  0.0000    .00e+00   .00e+00
  0.0000    .00e+00   .00e+00
  0.0000    .00e+00   .00e+00
  0.0000    .00e+00   .00e+00
  0.0000    .00e+00   .00e+00
  0.0000    .00e+00   .00e+00

the maximal angular momentum of the wavefunctions described in the pseudopotential file (lmax=0 if only s-wavefunctions are present, lmax=1 for s and p wfs, lmax=2 for s, p and d wfs ... ; lmax+1 must be equal to the 'number of pseudopotential components' mentioned in the cpi file, as the second number of the first line)

the angular momentum of the potential to be used as local pseudopotential (lloc=0 if s-potential is local; lloc=1 if p-potential is local ; ... )

2楼: Originally posted by 改王之王 at 2011-09-13 20:50:36:
发现我输入赝势名称的时候提示
pseudopential without NLCC successfully read