[Wien] inclmcopy setup

[Saeid Jalali]

There are 3 (and not 4) nonequivalent Pu atoms in your structure and inst
files. The magnetic ordering in your case.inst file is up-up-dn:
^^
||| 
  v
This may not give zero total magnetic moment, as they cannot cancel each
other, if their symmetries are the same.  
The number of magnetic atoms (with similar symmetries) should be even for
doing AFM calculations. If you have 6 Pu atoms, you can define the
up-dn-up-dn-up-dn ordering:
^
|| 
 v 

Maybe you need to make double the structure along Z-axis.

Sincerely yours,
S. Jalali
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Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
Dep. of Phys.   :+98-0311-793 2435
Office                  :+98-0311-793 4776
Fax No.                :+98-0311-793 2409
E-mail                  :sjalali at phys.ui.ac.ir
                               :sjalali at sci.ui.ac.ir
                               :sjalali at mailaps.org
                                :saeid.jalali.asadabadi at gmail.com
                                :s_jalali_a at yahoo.com
Homepage          :http://sci.ui.ac.ir/~sjalali
www                      :http://www.ui.ac.ir
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>-----Original Message-----
>From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-
>bounces at zeus.theochem.tuwien.ac.at] On Behalf Of hao wang
>Sent: Tuesday, February 22, 2011 5:12 AM
>To: wien at zeus.theochem.tuwien.ac.at
>Subject: [Wien] inclmcopy setup
>
>Dear Prof. Blaha and users,
>  Thank you very much.
>  The PuO2 AF structure file built along (001). 4 Pu have the same
>symmetry and Pu1=Pu2=up, Pu3=dn. the inst file is attached. the net spin
>is zero. So please tell me where is wrong.
>
>the inst file for 3 kinds of Pu atoms
>
>Pu
>Rn 4
>5, 3,3.0  N
>5, 3,0.0  N
>5,-4,2.0  N
>5,-4,0.0  N
>6, 2,1.0  N
>6, 2,0.0  N
>7,-1,1.0  N
>7,-1,1.0  N
>Pu
>Rn 4
>5, 3,3.0  N
>5, 3,0.0  N
>5,-4,2.0  N
>5,-4,0.0  N
>6, 2,1.0  N
>6, 2,0.0  N
>7,-1,1.0  N
>7,-1,1.0  N
>Pu
>Rn 4
>5, 3,0.0  N
>5, 3,3.0  N
>5,-4,0.0  N
>5,-4,2.0  N
>6, 2,0.0  N
>6, 2,1.0  N
>7,-1,1.0  N
>7,-1,1.0  N
>O
>He 3
>2,-1,1.0  N
>2,-1,1.0  N
>2, 1,1.0  N
>2, 1,1.0  N
>2,-2,1.0  N
>2,-2,1.0  N
>
>
>For sure, I used the suggested structure of 4 kinds of Pu atoms like:
>
>puo2
>P   LATTICE,NONEQUIV.ATOMS:  5
>MODE OF CALC=RELA unit=bohr
> 10.318287 10.318287 10.318287 90.000000 90.000000 90.000000
>ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>          MULT= 1          ISPLIT= 8
>Pu1        NPT=  781  R0=0.00000100 RMT=   2.17      Z: 94.0
>LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                     0.0000000 1.0000000 0.0000000
>                     0.0000000 0.0000000 1.0000000
>ATOM  -2: X=0.50000000 Y=0.50000000 Z=0.00000000
>          MULT= 1          ISPLIT= 8
>Pu2        NPT=  781  R0=0.00000100 RMT=   2.17      Z: 94.0
>LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                     0.0000000 1.0000000 0.0000000
>                     0.0000000 0.0000000 1.0000000
>ATOM  -3: X=0.50000000 Y=0.00000000 Z=0.50000000
>          MULT= 1          ISPLIT= 8
>Pu3        NPT=  781  R0=0.00000100 RMT=   2.17      Z: 94.0
>LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                     0.0000000 1.0000000 0.0000000
>                     0.0000000 0.0000000 1.0000000
>ATOM  -4: X=0.25000000 Y=0.25000000 Z=0.25000000
>          MULT= 8          ISPLIT= 8
>      -4: X=0.75000000 Y=0.75000000 Z=0.25000000
>      -4: X=0.75000000 Y=0.25000000 Z=0.75000000
>      -4: X=0.25000000 Y=0.75000000 Z=0.75000000
>      -4: X=0.25000000 Y=0.25000000 Z=0.75000000
>      -4: X=0.75000000 Y=0.75000000 Z=0.75000000
>      -4: X=0.75000000 Y=0.25000000 Z=0.25000000
>      -4: X=0.25000000 Y=0.75000000 Z=0.25000000
>O          NPT=  781  R0=0.00010000 RMT=   1.92      Z:  8.0
>LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                     0.0000000 1.0000000 0.0000000
>                     0.0000000 0.0000000 1.0000000
>ATOM  -5: X=0.00000000 Y=0.50000000 Z=0.50000000
>          MULT= 1          ISPLIT= 8
>Pu4        NPT=  781  R0=0.00000100 RMT=   2.17      Z: 94.0
>LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                     0.0000000 1.0000000 0.0000000
>                     0.0000000 0.0000000 1.0000000
>   8      NUMBER OF SYMMETRY OPERATIONS
>
>
>the same process was passed and a Pmmm subgroup is obtained and is
>neither t nor k relationship with Fm-3m.
>
>
>thank you very much
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