[Wien] Confusions about Almblm file

[Bo Wan]

Thank you very much,Prof. Blaha.
It helps a lot.

在 2014年11月17日 14:43, Peter Blaha 写道:
> 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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