Dear wien2k users,
I'm interested in the absolute value of the cross section of the scattered
atom, so using TELNES3, I calculate the energy dependent ELNES,
such as O_K edge for only one equivalent O atom in the unit cell. If I
integrate the calculated spectra, I will get the total cross
these quantities are only listed for information and probably only up to
a certain sin th/l.
Eventually you can change this directly in the source code.
Am 01.11.2011 14:38, schrieb ZhenChen:
Dear all wien2k users,
When I calculated the X-ray form factor of every atom in a crystal using the
program lapw3
Dear all wien2k users,
When I calculated the X-ray form factor of every atom in a crystal using the
program lapw3, I found that the maximum sin(theta/lambda) value for X-ray FORM
factor of every atom cannot be changed. So I'm eager to know how to get the
form factors for larger
Dear all wien users,
A small bug was found in the program TELNES3.0 for the Wien2k_11a downloaded on
Aug. 8th, 2011.
For orientation dependent energy spectrum for the case that contains two edges
such as L2 and L3 edges, the format of the case.elnes files has an error for
the following
Dear L. Marks and all wien2k users,
Thank you for your response and suggestions.
When I removed -DINTEL_VML option for all the Makefile routines as you
suggested, the errors in lapw1 and mixer disappeared. But the same fortcom
errors in lapw2 still exist. When I replaced the older c3fft
Dear Laurence Marks and Peter Blaha,
Thank you very much for your kindly suggestions!
I repaced the c3fft subroutine by the one in wien2k_10.1 as you suggested and
recompiled lapw2. Then similar fortcom errors occured in the subroutine
gaunt.f. So I also replaced it by the older one, and then
Dear all,
Recently, I have compiled the latest version, wien2k_11.1(downloaded on April
21, 2011), and got the 'fortcom errors' below.
The errors mainly come from lapw2, so I also present the content in
SRC_lapw2/compile.msg file below.
Our system is a two nodes cluster, every machine has two
Dear Prof. Peter Blaha and all users,
I have read the papers about using BSE to simulate ELNES augmented in Wien2k
(Phys. Rev. B 79, 041102R (2009), J. Phys.: Condens. Matter 21, 104205 (2009).
). And I am eager to know if it will be released in the next Wien2k version, or
do you have any
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