[Wien] wavefunctions of the empty states
Md. Fhokrul Islam
fislam at hotmail.com
Wed Oct 20 15:06:00 CEST 2010
Dear Wien users,
I am trying to calculate the wavefunctions of the states above the Fermi level. I have got the
case.almblm and case.radwf files as suggested in the user guide and mailing list. While the case.output1
file lists 36 eigenvalues within the the energy range at the gamma point, the case.almblm file lists
the alm, blm coefficients for first 14 eigenvalues ie upto Fermi level. I would appreciate if anyone
can suggest me how to get the coeffcients for the states above the Fermi level.
I have a second question about the weight in the 4th line of the case.almblm file. Should I multiply the
wavefunction with this number?
Thanks,
Fhokrul
case.output1
K= 0.00000 0.00000 0.00000 1
MATRIX SIZE 368 WEIGHT= 1.00 PGR:
EIGENVALUES ARE:
-2.2349305 -2.2349305 -2.2349305 -2.2342011 -2.2342011
-0.7363692 -0.7363692 -0.7363692 -0.7306000 -0.7306000
-0.5867002 0.3490054 0.3490054 0.3490054 0.3870621
0.6238329 0.6238329 0.6238329 0.9086819 1.0965457
1.0965457 1.1996241 1.1996241 1.1996241 1.4202977
2.2491980 2.2491980 2.2491980 2.3213125 2.3213125
2.3213125 2.3249159 2.3249159 2.3249159 2.4093777
2.4093777
Fermi Energy: 0.34910
case.almblm:
K-POINT: 0.0000000000 0.0000000000 0.0000000000 368 36 1
1 1 14 jatom,nemin,nemax
1 ATOM
1 1.249999999998000E-004 NUM, weight
0 0 1 0.26357748E-15 0.59752874E-15 0.13050887E-14 0.58911967E-15 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
1 -1 2 0.24115384E-02 -0.23055878E-02 -0.48604812E-02 0.46469367E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
1 0 3 0.58632206E-02 -0.96192446E-02 -0.11817383E-01 0.19387690E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.0000000
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