I tried x lapw2 -alm (instead of x lapw2 -band -qtl). For me this works
if I set TEMP in case.in2 (with TETRA and GAUSS I am getting an error
when running x lapw2 -alm, but it might be some problem with my WIEN2k
Obviously, when you do not have a k-mesh on a tetrahedral mesh, you must
also use x lapw2 -band -alm
compilation on iMac - I will soon recompile on a new Linux machine.)
Anyway, this produces case.almblm file. I paste the beginning of the
file below (this is some simple test Ag bulk calculation).
Is there some documentation of this case.almblm file? To me it seems the
first column is l and the second column is m. The third column seems to
be just the index.
Then there are 10 columns, grouped in pairs (so 5 pairs in total).
Are those real and imaginary coefficients of the wavefunctions? I would
expect one complex number per orbital per eigenvalue per k-point, why is
there 5 of them?
I understand that it goes beyond the routine use of the lapw2, but
perhaps you have simple answers...
I there a way to limit the case.almblm to inlcude only s,p,d, and f
orbitals?
Best,
Lukasz
K-POINT: 1.0000000000 0.5000000000 0.0000000000 112 12 W
1 1 8 jatom,nemin,nemax
1 ATOM
1 1.8018018018018018E-002 NUM, weight
0 0 1 2.60221268E-16 0.00000000E+00 -5.40303983E-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 2.86916281E-16 -4.69385598E-03 -2.00999914E-15
1.39370083E-02 0.00000000E+00 0.00000000E+00 3.39480612E-14
-6.74796430E-01 0.00000000E+00 0.00000000E+00
1 0 3 -0.00000000E+00 -2.00964551E-03 0.00000000E+00
5.96704418E-03 0.00000000E+00 0.00000000E+00 -0.00000000E+00
-2.88909932E-01 0.00000000E+00 0.00000000E+00
1 1 4 2.86916281E-16 4.69385598E-03 -2.00999914E-15
-1.39370083E-02 0.00000000E+00 0.00000000E+00 3.39480612E-14
6.74796430E-01 0.00000000E+00 0.00000000E+00
2 -2 5 -2.42907691E-16 2.49342676E-03 -1.73032916E-16
-5.78839244E-03 -0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
2 -1 6 1.82264517E-16 -7.54868519E-04 -4.65058419E-17
1.75239766E-03 -0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
2 0 7 -4.15664411E-16 0.00000000E+00 2.83273479E-16
-0.00000000E+00 -0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
2 1 8 -1.82264517E-16 -7.54868519E-04 4.65058419E-17
1.75239766E-03 -0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
2 2 9 -2.42907691E-16 -2.49342676E-03 -1.73032916E-16
5.78839244E-03 -0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
3 -3 10 -5.25533553E-18 -5.74114831E-04 -3.70079029E-16
2.64701447E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
3 -2 11 1.14832148E-16 -7.09955076E-04 5.94043515E-16
2.38542576E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
3 -1 12 1.09946596E-16 -2.52160001E-03 1.69024006E-15
7.91632710E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
3 0 13 0.00000000E+00 4.66796968E-04 0.00000000E+00
-1.17957558E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
3 1 14 1.09946596E-16 2.52160001E-03 1.69024006E-15
-7.91632710E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
3 2 15 -1.14832148E-16 -7.09955076E-04 -5.94043515E-16
2.38542576E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
3 3 16 -5.25533553E-18 5.74114831E-04 -3.70079029E-16
-2.64701447E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
4 -4 17 4.94473493E-17 8.06437880E-04 -9.23437474E-16
-2.37542253E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
4 -3 18 4.68841179E-17 -2.84229742E-04 8.36550189E-17
1.08576915E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
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