[CPMD-list] LDOS calculation

[Xiandong Liu]

Dear Axel,

  I used LDOS to calculate the DOS of a small Si system. The following
is the result in LDOS. I find It is difficult to read it. Does the
value like "-9.1315"  mean the energy in eV ?
The data in the even lines are not separated well, such as
"0.8331E+000.6180E+00". I see the source in ldos.F and it reads
,WRITE(IULDOS,'(8E10.4)') (DLDOS(II,I,IK),II=1,NLAYER).
So, it means a SPACE is missing ?
Is it possible to calculate the DOS contribution of a single atom ?


Thanks

Xiandong





   1   1    -9.1315    2.0000    1.00000
0.8331E+000.6180E+00
   1   2    -4.9715    2.0000    1.00000
0.4445E+000.5555E+00
   1   3    -4.9715    2.0000    1.00000
0.5379E+000.4621E+00
   1   4    -4.9715    2.0000    1.00000
0.5596E+000.4404E+00
   1   5    -4.9715    2.0000    1.00000
0.5402E+000.4598E+00
   1   6    -4.9715    2.0000    1.00000
0.3844E+000.6156E+00
   1   7    -4.9715    2.0000    1.00000
0.6262E+000.3738E+00
   1   8    -0.0594    2.0000    1.00000
0.4622E+000.5378E+00
   1   9    -0.0594    2.0000    1.00000
0.4852E+000.5148E+00
   1  10    -0.0594    2.0000    1.00000
0.5241E+000.4759E+00
   1  11    -0.0594    2.0000    1.00000
0.5486E+000.4514E+00
   1  12    -0.0594    2.0000    1.00000
0.4601E+000.5399E+00
   1  13    -0.0594    2.0000    1.00000
0.5443E+000.4557E+00
   1  14     3.0305    2.0000    1.00000
0.5119E+000.4881E+00
   1  15     3.0305    2.0000    1.00000
0.5118E+000.4882E+00
   1  16     3.0305    2.0000    1.00000
0.7839E+180.7403E+18