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
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
Dear Prof. Blaha, Thank you very much for your valuable reply. I
searched the relevant issues in the mailing list. I found issues for
example listed in
"https://www.mail-archive.com/search?q=radwf=wien%40zeus.theochem.tuwien.ac.at;.
Unfortunately, I didn't find an issue relevant to this su
Dear Professor Blaha and users of Wien2k,
I am trying to get wave function from *.radwf and *.almblm files (in
order to calculate Hopfield parameter). However, I have a problem with
local orbitals.
In User Guide there is an information that local orbitals are
k-independent, so I thought
structure.After SCF , I change the
TOT in Al.in2 to ALM, and run: x lapw2. Finally, Al.radwf and Al.almblm are
generated.
However,the almblm file is empty, I am wondering maybe there is
step been missed.Any suggestion will be appreciated.
The radwf is not empty with the lines look like
, I change the
TOT in Al.in2 to ALM, and run: x lapw2. Finally, Al.radwf and Al.almblm are
generated.
However,the almblm file is empty, I am wondering maybe there is
step been missed.Any suggestion will be appreciated.
The radwf is not empty with the lines look like:
1
Dear Wien2k designers and users,
I want to get the wave function in detail,i.e coeffeients like
Alm Blm,including radical wave function.However,I do not understand the
radwf file.The file looks like:
1 781 0.05 0.0168235428 2.50
0
0.4516540749E-03
In these posts the content of the almblm and radwf files is described.
There is no tool for plotting this. You have to write your own program
which reads these files, and creates a file suitable for plotting.
First, you need to understand the APW method. All our radial functions
are given
the "r*u_alpha,l" with respect to "r" I
need different values for "r". Would you please help me how can I calculate
or find the values of "r" corresponding to each "r*u_alpha,l"?
PS: Please let me send the correct link which unfortunately doesn't w
lapw1 and x lapw2
and take radwf.
--
Shin-ya Ayukawa schrieb:
Dear Prof. Blaha,
Thank you for your kind reply.
I'm afraid to say it seems like my explanation causes misunderstanding.
several calculations doesn't mean in the middle of a calculation, but
several sessions. SCF cycles run
eigenvalues, only
in the radial wave function at EF.
You would just change in1, rerun (for one k-point only) x lapw1 and
x lapw2
and take radwf.
--
Shin-ya Ayukawa schrieb:
Dear Prof. Blaha,
Thank you for your kind reply.
I'm afraid to say it seems like my explanation causes
l point symmetry.
I suggest you dig into either lapw2 or lapw7 to see how the wave
functions are constructed (and used).
Am 13.04.2021 um 18:14 schrieb gutow...@agh.edu.pl:
Dear Professor Blaha and users of Wien2k,
I am trying to get wave function from *.radwf and *.almblm files (in
order t
021 um 18:14 schrieb gutow...@agh.edu.pl:
Dear Professor Blaha and users of Wien2k,
I am trying to get wave function from *.radwf and *.almblm files (in
order to calculate Hopfield parameter). However, I have a problem
with local orbitals.
In User Guide there is an information that local orbital
ted (and used).
Am 13.04.2021 um 18:14 schrieb gutow...@agh.edu.pl:
Dear Professor Blaha and users of Wien2k,
I am trying to get wave function from *.radwf and *.almblm files (in
order to calculate Hopfield parameter). However, I have a problem with
local orbitals.
In User Guide there is an in
suggestion will be appreciated.
The radwf is not empty with the lines look like:
1 781 0.000100 0.0129828604 2.50
0
0.8560851077E-03 -0.5577129375E-020.2349626386E-03
-0.1530708830E-020.00E+000.00E+00
0.00E+00
22,'RuO4.rotlm', 'unknown','formatted',0
23,'RuO4.radwf', 'unknown','formatted',0
24,'RuO4.almblm', 'unknown','formatted',0
26,'RuO4.weigh', 'unknown','unformatted',0
27,'RuO4.weighdn', 'unknown','unformatted',0
29,'RuO4.energydn','unknown','formatted',0
30,'RuO4.energy
eigenvalues, only
in the radial wave function at EF.
You would just change in1, rerun (for one k-point only) x lapw1 and
x lapw2
and take radwf.
--
P.Blaha
--
Peter BLAHA
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