[Wien] minor error in lapwso Wien2k_11.1

[김 규]

Dear Wien2k users,

 

We recently changed to Wien2k_11.1 and found small bug in lapwso

In the recent modification in init.f, there?s a typo in line 243

vorb(i,j)=cmplx(rval,dval) :: dval - cval

 

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e-mail: kyoo_at_postech.ac.kr

Dept. of Physics. POSTECH Pohang KOREA

Magnetic Theory Group



Kyoo.Kim and B.Kim.

 

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[Wien] XCRYSDEN

[Zhou Bing]

Dear all,

I try to use XCRYSDEN to choose the plane for plotting electron density, thus, 
HPC installed XCRYSDEN (1.4.1) in my account so that I open XCrysDen using 
Xmanager on my PC. Here I have two questions concerning about it:

1. XCrysDen is extremely slow on the Xmanager window;

2. I do know how to choose and save a plane for plotting the electron density 
map using XCrysDen.

Any suggestions, comments and instructions are highly appreciated!

Thank you in advance!

Bing

 



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[Wien] external potential inside the muffin-tin sphere

[Laurence Marks]

When you ask (in the original question) How is the external potential
chosen inside the Muffin-Tin sphere what exactly do you mean?

Probably the answer is that it is the sum of the Coulomb potential
from the nucleus, the Coulomb potential from the electrons (both
inside and outside the muffin tin) as well as the
exchange-correllation potential for your choice of functional -- this
is what is used to solve the KS equations. The notes by S.Cottenier in
the textbook section  http://www.wien2k.at/reg_user/textbooks/ may be
useful. Additional terms are included for LDA+U, exact-exchange and
spin-orbit coupling.

If you meant by external potential some other type of potential
(e.g. a ramp) applied to the system as a whole, please see the
user-guide for details of what can be applied.

2012/3/12 Nazma Ikram nazmaikram at hotmail.com:
 The external potential means external to the muffin tin sphere.

 
 Date: Sat, 10 Mar 2012 15:39:22 -0800
 From: quanyundi at gmail.com
 To: wien at zeus.theochem.tuwien.ac.at
 Subject: [Wien] external potential inside the muffin-tin sphere

 Dear Sir/Madam,
 How is the external potential chosen inside the Muffin-Tin sphere. Is it
 just the Coulomb potential due to the ion?




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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
Research is to see what everybody else has seen, and to think what
nobody else has thought
Albert Szent-Gyorgi