[Wien] Confusions about Almblm file

Bo Wan arrinas at gmail.com
Mon Nov 17 07:26:09 CET 2014


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                 
              


More information about the Wien mailing list