[Wien] AFM calculation for NiO

[Lyudmila Dobysheva]

On Sat, 25 Oct 2003, Ye Zhu wrote:

> I want to do a AFM calculation for NiO. 

Attached you'll find the nio.struct which Pavel Novak gave us once upon a
time for the calculations with LDA+U.

Best regards
  Lyudmila Dobysheva 
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Phys.-Techn. Institute of            |   Tel.(home):   7 (3412) 442118
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http://fti.udm.ru/ltt/personals/dobysh.htm
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NiO                                                                            
R   LATTICE,NONEQUIV. ATOMS: 3                                                 
MODE OF CALC=RELA                                                              
  5.605236  5.605236 27.459934 90.000000 90.000000 90.000000                   
ATOM= -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Ni1        NPT=  781  R0=0.00050000 RMT=    2.0000   Z: 28.0                   
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=0.50000000
          MULT= 1          ISPLIT= 8
Ni2        NPT=  781  R0=0.00050000 RMT=    2.0000   Z: 28.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM= -3: X=0.25000000 Y=0.25000000 Z=0.25000000
          MULT= 2          ISPLIT= 8
      -3: X=0.75000000 Y=0.75000000 Z=0.75000000
O          NPT=  781  R0=0.00050000 RMT=    1.7500   Z:  8.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  12      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
       1
 1 0 0 0.0000000
 0 0 1 0.0000000
 0 1 0 0.0000000
       2
 0 1 0 0.0000000
 1 0 0 0.0000000
 0 0 1 0.0000000
       3
 0 0 1 0.0000000
 1 0 0 0.0000000
 0 1 0 0.0000000
       4
 0 1 0 0.0000000
 0 0 1 0.0000000
 1 0 0 0.0000000
       5
 0 0 1 0.0000000
 0 1 0 0.0000000
 1 0 0 0.0000000
       6
 0 0-1 0.0000000
 0-1 0 0.0000000
-1 0 0 0.0000000
       7
 0-1 0 0.0000000
 0 0-1 0.0000000
-1 0 0 0.0000000
       8
 0 0-1 0.0000000
-1 0 0 0.0000000
 0-1 0 0.0000000
       9
 0-1 0 0.0000000
-1 0 0 0.0000000
 0 0-1 0.0000000
      10
-1 0 0 0.0000000
 0 0-1 0.0000000
 0-1 0 0.0000000
      11
-1 0 0 0.0000000
 0-1 0 0.0000000
 0 0-1 0.0000000
      12