[Wien] integration of dos

[姜小婉 姜]

Dear users,
     I encountered another question in my GGA+U calculation of. After i finished
  "runsp_lapw -p -orb -cc 0.001 -ec 0.0001", i calculated the dos 
  x lapw2 -p -qtl -up/-dn 
  x tetra -up/-dn
  I found a contradiction: In my case.scf the last ineration
   :PCS017:    PARTIAL CHARGES SPHERE = 17 S,P,D
   :QTL017: 0.1434 3.1456 3.0623 
   :PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D
   :QTL017: 0.1376 3.1395 2.0758
  so the number of electrons in atom17(Co)-d states up:3.0623/dn:2.0758
  I also got the dos of atom17-d states. In program OriginPro7.5  I integrated the 
  dos of atom17-d up/dn states below fermi energy(equal electrons), but i got d up:0.13441, dn:0.12692.
  the case.int is 
  Title
 -2.00 0.002 2.500 0.003   EMIN, DE, EMAX, Gauss-broadening(>de)
    17                      NUMBER OF DOS-CASES specified below
    0    1   total         atom, case=column in qtl-header, label
    1    1   Atom1 tot
    1    2   Atom1 s
    1    3   Atom1 p
    1    7   Atom1 d
    15   1   Atom15 tot
    15   2   Atom15 s
    15   3   Atom15 p
    17   1   Atom17 tot
    17   2   Atom17 s
    17   3   Atom17 p
    17   7   Atom17 d
    17   8   Atom17 dz2
    17   9   Atom17 dx2y2
    17   10  Atom17 dxy
    17   11  Atom17 dxz
    17   12  Atom17 dyz
  Maybe there are some mistakes when i calculate the number of electrons  with dos. But i now don't know the reason. Any suggestions will be appreciated.
  Best wishes 
  yours sincerely,
  hongxia
   

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