[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
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