[Wien] almblm and radwf files
Peter Blaha
peter.blaha at tuwien.ac.at
Fri Jun 2 18:43:05 CEST 2023
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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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at WIEN2k: http://www.wien2k.at
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