[Wien] magnetic moment

[physics phys]

Dear Prof Blaha and others

My question was simply that "when i calculate magnetic moment using wien2k
for any compound, is it appropriate to take the total moment as the
compound's mag moment or not?"
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[Wien] m-decomposed PDOS

[Marcos Veríssimo Alves]

Hi all,

I have a system with Ru andf Ti atoms, for which I would like to plot an
m-decomposed PDOS. After the end of the spin-polarized calculation, when I
configure the input file for tetra, the web interface gives me the following
options for the Ru and Ti orbitals:

tot, s,p,PZ,PX+PY,d,DZ2,DXY,DX2Y2,DXZ+DYZ,f

Why doesn't it give me the option of getting separately DXZ and DYZ? Would
it be possible to get these PDOS separately in some way?

Thanks,

Marcos
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[Wien] m-decomposed PDOS

[Ricardo Faccio]

Hi Marcos

The m decomposition depends on the symmetry of your system. Take a look at the 
"isplit" parameter in the struct file which instructs the decomposition of the 
charge density during the SCF, according to your comments isplit=5 (in the 
struct file) should be fine.

The other way is to use QTL.

Best regards and nice to see you in one more mailing-list

Ricardo


-
  Dr. Ricardo Faccio
  Prof. Adjunto de F?sica 
  Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA
  Facultad de Qu?mica, Universidad de la Rep?blica
   Av. Gral. Flores 2124, C.C. 1157
   C.P. 11800, Montevideo, Uruguay.
  E-mail: rfaccio at fq.edu.uy
  Phone: 598 2 924 98 59
  598 2 929 06 48
  Fax:598 2 9241906
  Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
-
  - Original Message - 
  From: Marcos Ver?ssimo Alves 
  To: A Mailing list for WIEN2k users 
  Sent: Saturday, August 07, 2010 9:48 AM
  Subject: [Wien] m-decomposed PDOS


  Hi all,


  I have a system with Ru andf Ti atoms, for which I would like to plot an 
m-decomposed PDOS. After the end of the spin-polarized calculation, when I 
configure the input file for tetra, the web interface gives me the following 
options for the Ru and Ti orbitals:


  tot, s,p,PZ,PX+PY,d,DZ2,DXY,DX2Y2,DXZ+DYZ,f


  Why doesn't it give me the option of getting separately DXZ and DYZ? Would it 
be possible to get these PDOS separately in some way?


  Thanks,


  Marcos


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[Wien] Fail to open pdf-version within the w2web window.

[Jian-Xin Zhu]

Dear Peter and Respectful Users,

It is a minor.

After w2web session is started, the click on the "pdf-Version" under  
Usersguide in the left panel
just opens another window colored in grey. However, click on "html- 
Version" just works fine.

I notice this problem on Mac Intel systems. Is there a simple fix?

Thanks,

Jianxin