[Wien] FSGEN

Wed Aug 13 22:54:34 CEST 2003

Dear All,
 I still have some questions about FSGEN. Take TiC as an example. I choose
the plane Gamma-X-XP-K-Gamma and 40 points in both kx and ky directions.

(1) UG says (page 128) "Run spaghetti with input-options such that it
prints the bands which intersect EF to case.spaghetti.ene (line 6, see
section.8.3). I followed the instruction in sec. 8.3 and 7.5 but it doesn't
make any chnage in case.spaghetti.ene. What input-options should be used?

(2) According to spag.f and get_k.f the values of each row in
case.spaghetti.ene are vk(1,jk),vk(2,jk),vk(3,jk),xval(jk),eigen(je,jk) and
vk1=vkx, vk2=vky, vk3=vkz. The data of bandindex 1 in cTiC.spaghetti.ene
are attached at the end of this email.
What is the meaning of negative vkz? What is the physicsl meaning of xval?

(3) Dr. Blaha metioned in his email of 7/29/03 that "You can find it
(x-len, y-len) either from one of the vk-components or from the distance
from the 'beginning' in the 4th column......First follow from Gamma to the
end of the first line (x-direction), then look more at the end, when x is
back at the "zeroth" value, but y is at a maximum". 
 From the attached data how to see that "x is back at the 'zeroth' value,
but y is at a maximum". The value of xval in colum 4 changes monotonously,
how to determine x-len and y-len "from the distance from the 'beginning' in
the 4th column"? I'm missing something here, please let me know. I'd like
to know how to get x-len and y-len correctly.

(4) Please give me some references on FS calculations using WIEN2k.

Thanks in advance.

Shen Li Qiu

 bandindex:           1
   0.00000   0.00000   0.00000   0.00000 -56.88422
   0.06202   0.06202  -0.06202   0.10741 -56.88063
   0.12404   0.12404  -0.12404   0.21484 -56.87168
   0.18605   0.18605  -0.18605   0.32225 -56.85943
   0.24807   0.24807  -0.24807   0.42967 -56.84720
   0.31009   0.31009  -0.31009   0.53709 -56.83783
   0.37211   0.37211  -0.37211   0.64451 -56.83446
   0.12404   0.00000   0.00000   1.71864 -56.87950
   0.18605   0.06202  -0.06202   1.82605 -56.87247
   0.24807   0.12404  -0.12404   1.93347 -56.86136
   0.31009   0.18605  -0.18605   2.04089 -56.84905
   0.37211   0.24807  -0.24807   2.14830 -56.83906
   0.43412   0.31009  -0.31009   2.25573 -56.83379
   0.49614   0.37211  -0.37211   2.36314 -56.83491
   0.55816   0.43412  -0.43412   2.47056 -56.84193
   0.62017   0.49614  -0.49614   2.57798 -56.85324
   0.68220   0.55816  -0.55816   2.68540 -56.86538
   0.74421   0.62017  -0.62017   2.79281 -56.87543
   0.24807   0.00000   0.00000   3.86694 -56.86768
   0.31009   0.06202  -0.06202   3.97436 -56.85854
   0.37211   0.12404  -0.12404   4.08178 -56.84759
   0.43412   0.18605  -0.18605   4.18920 -56.83750
   0.49614   0.24807  -0.24807   4.29661 -56.83111
   0.55816   0.31009  -0.31009   4.40403 -56.83044
   0.62017   0.37211  -0.37211   4.51145 -56.83518
   0.68220   0.43412  -0.43412   4.61887 -56.84439
   0.74421   0.49614  -0.49614   4.72629 -56.85548
   0.37211   0.00000   0.00000   5.80042 -56.85189
   0.43412   0.06202  -0.06202   5.90783 -56.84267
   0.49614   0.12404  -0.12404   6.01526 -56.83382
   0.55816   0.18605  -0.18605   6.12267 -56.82755
   0.62017   0.24807  -0.24807   6.23009 -56.82570
   0.68220   0.31009  -0.31009   6.33751 -56.82846
   0.74421   0.37211  -0.37211   6.44493 -56.83547
   0.49614   0.00000   0.00000   7.51906 -56.83603
   0.55816   0.06202  -0.06202   7.62647 -56.82911
   0.62017   0.12404  -0.12404   7.73389 -56.82390
   0.68220   0.18605  -0.18605   7.84131 -56.82206
   0.74421   0.24807  -0.24807   7.94872 -56.82357
   0.62017   0.00000   0.00000   9.02286 -56.82451
   0.68220   0.06202  -0.06202   9.13028 -56.82124
   0.74421   0.12404  -0.12404   9.23770 -56.82037
   0.74421   0.00000   0.00000   9.41311 -56.82015
   0.24807   0.12404   0.00000  10.48725 -56.86448
   0.31009   0.18605  -0.06202  10.59466 -56.85338
   0.37211   0.24807  -0.12404  10.70208 -56.84220
   0.43412   0.31009  -0.18605  10.80950 -56.83394
   0.49614   0.37211  -0.24807  10.91692 -56.83098
   0.37211   0.12404   0.00000  11.99105 -56.84945
   0.43412   0.18605  -0.06202  12.09846 -56.83947
   0.49614   0.24807  -0.12404  12.20588 -56.83132
   0.55816   0.31009  -0.18605  12.31330 -56.82734
   0.62017   0.37211  -0.24807  12.42071 -56.82848
   0.68220   0.43412  -0.31009  12.52814 -56.83418
   0.74421   0.49614  -0.37211  12.63555 -56.84340
   0.49614   0.12404   0.00000  13.70969 -56.83488
   0.55816   0.18605  -0.06202  13.81710 -56.82778
   0.62017   0.24807  -0.12404  13.92452 -56.82373
   0.68220   0.31009  -0.18605  14.03194 -56.82359
   0.74421   0.37211  -0.24807  14.13935 -56.82747
   0.62017   0.12404   0.00000  15.21349 -56.82414
   0.68220   0.18605  -0.06202  15.32090 -56.82115
   0.74421   0.24807  -0.12404  15.42832 -56.82093
   0.74421   0.12404   0.00000  15.60373 -56.82017
   0.49614   0.24807   0.00000  15.88108 -56.83144
   0.55816   0.31009  -0.06202  15.98850 -56.82565
   0.62017   0.37211  -0.12404  16.09591 -56.82351
   0.62017   0.24807   0.00000  16.27133 -56.82304
   0.68220   0.31009  -0.06202  16.37875 -56.82074
   0.74421   0.37211  -0.12404  16.48617 -56.82177
   0.74421   0.24807   0.00000  16.66158 -56.81994
   0.74421   0.37211   0.00000  16.78562 -56.81961