You have a radial wf u_l(e1,r) and this has to be multiplied by A_lm.
These A_lm are summed up after multiplication of the a_lm(k) and the
lo,LO's times the eigenvector. Thus they contain contributions of
(L)APW's AND all LOs (small and capital).
The same is true with B_lm, which are multiplied by u-dot.
The radwf/almblm file support up to 3 different LOs, i.e. radial
functions u_l(e2), u_l(e_3) and e4. Correspondingly, you can have up to
3 different C_lm.
In your case you have apparently only one LO (u_l(e2) in 4th (or 7+8th)
column and the corresponding C_lm , both for s and d states.
So you don't need the basis functions anymore (already summed over them)
and your
psi(k)= sum_lm ( (A_lm u_1 + B_lm u-dot + C_lm u_2)*Y_lm)
--------------------
> 1 781 0.0000500000 0.0137812254 2.3300000000
This is of course the full specification of your logarithmic radial
mesh, including r_0 and the logarithmic increment dx. See UG (struct file).
Am 01.06.2023 um 18:03 schrieb pluto via Wien:
Dear All,
Below I paste first lines of almblm and radwf files (these particular
files for WSe2 as an example). Both files consists 5 double columns.
For almblm file each double column is the real and complex part of the
wave function coefficient.
For radwf file odd columns are radial wave functions, and even columns
are relativistic corrections.
Sections 2.2.1 and 2.2.2 of the UG describe Alm, Blm, and Clm parameters
in equations (2.4), (2.7), (2.8) and (2.9). I would like to know which
parameters in detail are provided how they refer to the columns in
almblm and radwf files. Are only equations (2.4) and (2.7) used? How do
I know this? I would appreciate an explanation.
I would also like to know the meaning of metadata in the radwf file.
What does this line mean in radwf file:
1 781 0.0000500000 0.0137812254 2.3300000000
0
I understand 1 is the atom number, 2.33 is the radius of the LAPW sphere
for atom 1, and it is divided by 781 mesh. But what are the other
numbers? What is the meaning of the "0" in the second line?
Looking forwards to your comments!
Best,
Lukasz
almblm file:
K-POINT: 0.5000000000 0.5000000000 0.0000000000 432 178 M
1 1 120 jatom,nemin,nemax
1 ATOM
1 1.639344262295082E-002 NUM, weight
0 0 1 -4.95749920E-12 1.80236721E-02 2.15699005E-12
-1.44204821E-02 0.00000000E+00 0.00000000E+00 9.52579018E-12
-2.00412112E-02 0.00000000E+00 0.00000000E+00
1 -1 2 1.87594904E-03 -1.08307967E-03 -6.42392401E-03
3.70885429E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
1 0 3 -6.02351874E-12 1.38565670E-03 -9.93147359E-12
-4.73459494E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
1 1 4 1.87469540E-03 1.08235587E-03 -6.42537250E-03
-3.70969058E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
2 -2 5 -1.29349755E-03 -7.46801155E-04 4.72563496E-03
2.72834666E-03 0.00000000E+00 0.00000000E+00 6.38220100E-04
3.68476545E-04 0.00000000E+00 0.00000000E+00
2 -1 6 -2.33982660E-03 1.35089948E-03 8.52681233E-03
-4.92295765E-03 0.00000000E+00 0.00000000E+00 1.15041766E-03
-6.64193948E-04 0.00000000E+00 0.00000000E+00
2 0 7 5.52091075E-12 -3.90478967E-04 3.49583174E-11
1.40720276E-03 0.00000000E+00 0.00000000E+00 1.33271404E-13
1.90973411E-04 0.00000000E+00 0.00000000E+00
2 1 8 -2.34035232E-03 -1.35120300E-03 8.52545786E-03
4.92217568E-03 0.00000000E+00 0.00000000E+00 1.14467518E-03
6.60878527E-04 0.00000000E+00 0.00000000E+00
2 2 9 1.29405490E-03 -7.47122935E-04 -4.72440748E-03
2.72763801E-03 0.00000000E+00 0.00000000E+00 -6.31860091E-04
3.64804594E-04 0.00000000E+00 0.00000000E+00
3 -3 10 -1.29931740E-11 -4.35853957E-04 -4.13707086E-11
1.68204416E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
3 -2 11 1.56237164E-03 9.02035695E-04 -7.21102337E-03
-4.16328621E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
...
radwf file
1 781 0.0000500000 0.0137812254 2.3300000000
0
1.3867667607E-03 -2.3949462449E-02 2.5535645654E-04
-4.4100060949E-03 0.0000000000E+00 0.0000000000E+00
1.0921041043E-03 -1.8860638269E-02 0.0000000000E+00 0.0000000000E+00
1.4054046640E-03 -2.4271339045E-02 2.5878840276E-04
-4.4692758073E-03 0.0000000000E+00 0.0000000000E+00
1.1067817929E-03 -1.9114121956E-02 0.0000000000E+00 0.0000000000E+00
1.4242930574E-03 -2.4597541607E-02 2.6226647373E-04
-4.5293420943E-03 0.0000000000E+00 0.0000000000E+00
1.1216567471E-03 -1.9371012420E-02 0.0000000000E+00 0.0000000000E+00
1.4434217707E-03 -2.4928169238E-02 2.6578879653E-04
-4.5902233982E-03 0.0000000000E+00 0.0000000000E+00
1.1367209576E-03 -1.9631387553E-02 0.0000000000E+00 0.0000000000E+00
1.4627757506E-03 -2.5263329860E-02 2.6935259905E-04
-4.6519398485E-03 0.0000000000E+00 0.0000000000E+00
1.1519625701E-03 -1.9895332138E-02 0.0000000000E+00 0.0000000000E+00
1.4824017154E-03 -2.5602936860E-02 2.7296648446E-04
-4.7144748643E-03 0.0000000000E+00 0.0000000000E+00
1.1674183756E-03 -2.0162778472E-02 0.0000000000E+00 0.0000000000E+00
1.5022852883E-03 -2.5947116838E-02 2.7662780521E-04
-4.7778520229E-03 0.0000000000E+00 0.0000000000E+00
1.1830770522E-03 -2.0433826043E-02 0.0000000000E+00 0.0000000000E+00
1.5224358805E-03 -2.6295904860E-02 2.8033829432E-04
-4.8420776910E-03 0.0000000000E+00 0.0000000000E+00
1.1989460114E-03 -2.0708502538E-02 0.0000000000E+00 0.0000000000E+00
1.5428561915E-03 -2.6649367769E-02 2.8409844888E-04
-4.9071641913E-03 0.0000000000E+00 0.0000000000E+00
1.2150273790E-03 -2.0986860585E-02 0.0000000000E+00 0.0000000000E+00
1.5635497955E-03 -2.7007568131E-02 2.8790892702E-04
-4.9731230450E-03 0.0000000000E+00 0.0000000000E+00
1.2313239700E-03 -2.1268949456E-02 0.0000000000E+00 0.0000000000E+00
1.5845203377E-03 -2.7370569376E-02 2.9177039999E-04
-5.0399659323E-03 0.0000000000E+00 0.0000000000E+00
1.2478386548E-03 -2.1554819103E-02 0.0000000000E+00 0.0000000000E+00
1.6057715074E-03 -2.7738436014E-02 2.9568354708E-04
-5.1077047320E-03 0.0000000000E+00 0.0000000000E+00
1.2645743390E-03 -2.1844520329E-02 0.0000000000E+00 0.0000000000E+00
1.6273070426E-03 -2.8111233324E-02 2.9964905664E-04
-5.1763514649E-03 0.0000000000E+00 0.0000000000E+00
1.2815339662E-03 -2.2138104542E-02 0.0000000000E+00 0.0000000000E+00
1.6491307311E-03 -2.8489027462E-02 3.0366762611E-04
-5.2459183132E-03 0.0000000000E+00 0.0000000000E+00
1.2987205194E-03 -2.2435623840E-02 0.0000000000E+00 0.0000000000E+00
...
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