[Wien] Confusions about Almblm file

[Peter Blaha]

NUM is simply a counter of the eigenvalues, so the first, second,... eigenvalue of this k-point.

Weight is its occupation in electrons. It is calculated from the weight of the k-point
(Gamma=1, delta=6 in cubic, ...) divided by the sum of all k-point weights.

Otherwise your l,m,.. interpretation seems correct, but ss I said before,
please compare the almblm file with the partial chrges (help-files or output2
when using -qtl in lapw2. The qtls are simply the squares of these coefficients and should
help to identify these numbers ....


Am 17.11.2014 07:26, schrieb Bo Wan:
> Dear Wien2k designers and users,
>            I'm trying to calculate the coefficients of wave function with
> lapw2 -alm as described in UG and already get a series of almblm_* files.
>            However,I am a little confused about the structure of almblm
> file.An example looks like:
>      K-POINT:  0.0000000000  0.0000000000  0.0000000000    77  21           1
>             1           1          16  jatom,nemin,nemax
>             1   ATOM
>             1  1.157407407408000E-003  NUM, weight
>     0   0   1 -0.53141209E-16  0.00000000E+00   -0.26421185E-16
> 0.00000000E+00    0.00000000E+00  0.00000000E+00    0.00000000E+00
> 0.00000000E+00    0.00000000E+00  0.00000000E+00
>     1  -1   2  0.13167738E-15  0.60290165E-16    0.11142012E-16
> -0.17459085E-15    0.00000000E+00  0.00000000E+00    0.30546798E-15
> 0.77350372E-16    0.00000000E+00  0.00000000E+00
>     1   0   3  0.00000000E+00  0.91803731E-16    0.00000000E+00
> 0.43766941E-15    0.00000000E+00  0.00000000E+00    0.00000000E+00
> 0.12940661E-16    0.00000000E+00  0.00000000E+00
>     1   1   4  0.13167738E-15 -0.60290165E-16    0.11142012E-16
> 0.17459085E-15    0.00000000E+00  0.00000000E+00    0.30546798E-15
> -0.77350372E-16    0.00000000E+00  0.00000000E+00
>     2  -2   5 -0.31294747E-16 -0.17823393E-16    0.17184232E-16
> 0.12903578E-15    0.00000000E+00  0.00000000E+00    0.00000000E+00
> 0.00000000E+00    0.00000000E+00  0.00000000E+00
>     2  -1   6  0.45401087E-16 -0.74827129E-17   -0.84896457E-16
> -0.97554388E-17    0.00000000E+00  0.00000000E+00    0.00000000E+00
> 0.00000000E+00    0.00000000E+00  0.00000000E+00
>     2   0   7  0.50094832E-16  0.00000000E+00   -0.14213616E-15
> 0.00000000E+00    0.00000000E+00  0.00000000E+00    0.00000000E+00
> 0.00000000E+00    0.00000000E+00  0.00000000E+00
>
>              My question is:      What's the meaning of the third
> line,NUM and weight?
>              Also the data lines are ordered as  L   M    (some-index
> number)    Alm-real       Alm-imagin         Blm-real       Blm-imagin
>     Clm-real       Clm-imagin      (+LO)Alm-real       Alm-imagin
> Blm-real       Blm-imagin
>              is this correct?
>
>             Any advices would be helpful and appreciated.
>             Thank you.
>
>
>
>
>
>         Arrinas    Wan
>
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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