[Wien] integration of dos

[Stefaan Cottenier]

These differences are small, and probably just due to your coarse DOS
integration. Two solutions:

* Increase DE in case.int, such that you have a finer energy mesh to
integrate [ e.g.: -2.00 0.0001 2.500 0.003 EMIN, DE, EMAX,
Gauss-broadening(>de) ]

* Look in case.outputt(up/dn), where next to each column with DOS values
a precise integral as a function of energy is already given.

Stefaan

> 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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