6Â¥: Originally posted by ¸ÄÍõÖ®Íõ at 2011-09-13 21:49:26:
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label1, occupancy > 2p 2
label1, occupancy > 2s 2
label1, occupancy > 1s 2
label1, occupancy > 1s 2
²»ÖªµÀÕâÑù¶Ô²»¶Ô£¬OÖ»ÓÐÈý¸ö¹ìµÀµç×Ó£¬¿ÉÊÇÒªÊäÈëËĴΣ¬×îºó ...

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 ; ... )

2Â¥: Originally posted by ¸ÄÍõÖ®Íõ at 2011-09-13 20:50:36:
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pseudopential without NLCC successfully read