[Wien] almblm and radwf files
pluto
pluto at physics.ucdavis.edu
Thu Jun 1 18:03:32 CEST 2023
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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