[Wien] How to flip the spins in instgen_lapw

[Stefaan Cottenier]

You have to do this manually. Split the Co-block into two blocks with 
multiplicity 2, give them the label Co1 and Co2, increase the number of 
inequivalent positions from 4 to 5 (top of case.struct), do 'x sgroup', 
'cp case.struct_sgroup case.struct', and finally 'instgen_lapw -ask' to 
give the proper moment up or down to each Co-atom. Then initialize, 
without allowing a new case.inst to be created.

For graphical inspection by xcrysden: temporarily change one of your 
Co-atoms to another atom (say Mn), and display. The Co-atoms have their 
spin up (or dn), the Mn atoms have their spin dn (or up).

Note that this is a relative direction only (one Co has its spin 
opposite to the other), and no absolute direction (you do not impose any 
direction of the moments w.r.t. the unit cell).

Stefaan



On 5/07/2012 10:15, Madhav Ghimire wrote:
> Dear all wien developers and users,
> I intend to perform the AFM calculation for one of my selected system
> which has single Co atoms in unit cell. For this, I generated a
> supercell with (2x1x1) which generates 4 Co, 4 Sr and 8 oxygen atoms.
> With this structure file, when I initiated the initialization, *warning
> appears with multiplicity not equal. *
> Then I initiated with the new structure (as asked by the software). The
> new structure is shown below:
>
> P                            4
>               RELA
>   14.348318  7.174159 23.597208 90.000000 90.000000 90.000000
>        -1    0.00000000   0.00000000   0.00000000
>                  4                  8
>        -1    0.50000000   0.00000000   0.00000000
>        -1    0.25000000   0.50000000   0.50000000
>        -1    0.75000000   0.50000000   0.50000000
> Co1        NPT=  781  R0=0.00005000 RMT=    1.8900   Z: 27.0
>                       1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>        -2    0.00000000   0.00000000   0.35640000
>                  8                  8
>        -2    0.00000000   0.00000000   0.64360000
>        -2    0.50000000   0.00000000   0.35640000
>        -2    0.50000000   0.00000000   0.64360000
>        -2    0.25000000   0.50000000   0.85640000
>        -2    0.25000000   0.50000000   0.14360000
>        -2    0.75000000   0.50000000   0.85640000
>        -2    0.75000000   0.50000000   0.14360000
> Sr2        NPT=  781  R0=0.00001000 RMT=    2.3100   Z: 38.0
>                       1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>        -3    0.00000000   0.50000000   0.00000000
>                  8                  8
>        -3    0.25000000   0.00000000   0.00000000
>        -3    0.50000000   0.50000000   0.00000000
>        -3    0.75000000   0.00000000   0.00000000
>        -3    0.25000000   0.00000000   0.50000000
>        -3    0.00000000   0.50000000   0.50000000
>        -3    0.75000000   0.00000000   0.50000000
>        -3    0.50000000   0.50000000   0.50000000
> O 3        NPT=  781  R0=0.00010000 RMT=    1.6800   Z:  8.0
>                       1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>        -4    0.00000000   0.00000000   0.15920000
>                  8                  8
>        -4    0.00000000   0.00000000   0.84080000
>        -4    0.50000000   0.00000000   0.15920000
>        -4    0.50000000   0.00000000   0.84080000
>        -4    0.25000000   0.50000000   0.65920000
>        -4    0.25000000   0.50000000   0.34080000
>        -4    0.75000000   0.50000000   0.65920000
>        -4    0.75000000   0.50000000   0.34080000
> O 4        NPT=  781  R0=0.00010000 RMT=    1.6800   Z:  8.0
>                       1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>             0
> ~
>
> Now my question is, within this structure file,
> (i) How to flip the spins in *instgen_lapw* from the positions as there
> is only single Co atoms with 8 positions.
> (ii) How can we check the directions of provided spins in xcrysden*
>
> *By the way, I also tried to run without allowing the new structure
> file. Then it gives an error when I run dstart. The error are Rotdef not
> defined.
>
> Pls help me to solve this issue.
> Thanks in advance
>
> M. P. Ghimire
> NIMS
>
>
>
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