[CPMD-list] LDOS calculation

[Axel Kohlmeyer]

On Wed, 23 Apr 2008, Xiandong Liu wrote:

XL> Dear Axel,
XL> 
XL>   I used LDOS to calculate the DOS of a small Si system. The following
XL> is the result in LDOS. I find It is difficult to read it. Does the
XL> value like "-9.1315"  mean the energy in eV ?

i didn't write the code and it looks very old, but 
if you look at it more closely you'll see that all
output is multiplied by 2.0d0*RY. if you look then
in cnst.inc you'll see that RY is one rydberg in
eV and since CPMD uses hartree atomic units internally,
you can conclude: yes. all energies are in eV.

XL> The data in the even lines are not separated well, such as
XL> "0.8331E+000.6180E+00". I see the source in ldos.F and it reads
XL> ,WRITE(IULDOS,'(8E10.4)') (DLDOS(II,I,IK),II=1,NLAYER).
XL> So, it means a SPACE is missing ?

this is the way formatted fortran output works. 
a fortran program can read it easily and correctly
by using the same format. you can easily change the
format to your liking. that is the benefit of having
the source code after all.

XL> Is it possible to calculate the DOS contribution of a single atom ?

not unless you program it.

cheers,
    axel.

XL> 
XL> Thanks
XL> 
XL> Xiandong
XL> 
XL> 
XL> 
XL> 
XL> 
XL>    1   1    -9.1315    2.0000    1.00000
XL> 0.8331E+000.6180E+00
XL>    1   2    -4.9715    2.0000    1.00000
XL> 0.4445E+000.5555E+00
XL>    1   3    -4.9715    2.0000    1.00000
XL> 0.5379E+000.4621E+00
XL>    1   4    -4.9715    2.0000    1.00000
XL> 0.5596E+000.4404E+00
XL>    1   5    -4.9715    2.0000    1.00000
XL> 0.5402E+000.4598E+00
XL>    1   6    -4.9715    2.0000    1.00000
XL> 0.3844E+000.6156E+00
XL>    1   7    -4.9715    2.0000    1.00000
XL> 0.6262E+000.3738E+00
XL>    1   8    -0.0594    2.0000    1.00000
XL> 0.4622E+000.5378E+00
XL>    1   9    -0.0594    2.0000    1.00000
XL> 0.4852E+000.5148E+00
XL>    1  10    -0.0594    2.0000    1.00000
XL> 0.5241E+000.4759E+00
XL>    1  11    -0.0594    2.0000    1.00000
XL> 0.5486E+000.4514E+00
XL>    1  12    -0.0594    2.0000    1.00000
XL> 0.4601E+000.5399E+00
XL>    1  13    -0.0594    2.0000    1.00000
XL> 0.5443E+000.4557E+00
XL>    1  14     3.0305    2.0000    1.00000
XL> 0.5119E+000.4881E+00
XL>    1  15     3.0305    2.0000    1.00000
XL> 0.5118E+000.4882E+00
XL>    1  16     3.0305    2.0000    1.00000
XL> 0.7839E+180.7403E+18
XL> _______________________________________________
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XL> CPMD-list at cpmd.org
XL> http://cpmd.org/mailman/listinfo/cpmd-list
XL> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
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If you make something idiot-proof, the universe creates a better idiot.