[Wien] inclmcopy setup

[Peter Blaha]

In order to help, I have to understand the structures.

 From your AF struct file I would not know how you want to construct an AFM cell.
Pu1 and Pu2 could be AF, having spin-up and dn.
But Pu3 has mult 2 and is either up or dn, but not AFM ???

Also Pu1 and Pu2 = up and Pu3 = dn is NOT an AFM structure !

This is not a valid struct file.

You have 4 Pu in the cell and you need to define the spin for each of them such that the
net spin of the cell is zero, but AF-atoms must otherwise have the same symmetry.

Am 18.02.2011 06:08, schrieb 王　昊:
> Dear All,
>    I am running wien2k_10.1 on intel Xeon-X5680 with linux, f90. I am calculating PuO2 in fluorite structure. For the antimagnism, following the manual of P45, I built two structure files, one without antimagnism and the other with it as the attached files. Changed magnetic order in case.inst, copied case.struct_sgroup to case.struct_supergroup, ran afminput and obtained right case.outputafminput. However case.inclmcopy_st was not built automatically. I have checked the archives of mailing list and tried to solve. In case.output_sgroup with antimagnetism, the subspacegroup of P4/mmm is neither t nor k relationship with Fm-3m with nonmagnetism, i guessed that is reason why WEIN2k could not build inclmcopy file automatically. So question is how to build inclmcopy, especially how to decide LM value if by hand?
>
> antimagnetism
>
> puo2
> P   LATTICE,NONEQUIV.ATOMS:  4
> 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=-2
> Pu1        NPT=  781  R0=0.0000010 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=-2
> Pu2        NPT=  781  R0=0.0000010 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= 2          ISPLIT= 8
>        -3: X=0.00000000 Y=0.50000000 Z=0.50000000
> Pu3        NPT=  781  R0=0.0000010 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=0.0001000 RMT=    1.92     Z:  8.0
> LOCAL ROT MATRIX:    0.0000000-0.7071068-0.7071068
>                       0.0000000-0.7071068 0.7071068
>                      -1.0000000 0.0000000 0.0000000
>    16      NUMBER OF SYMMETRY OPERATIONS
>
>
> nonmagnetism
>
> PuO2_nonmag
> F   LATTICE,NONEQUIV.ATOMS:  2225_Fm-3m
> 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= 2
> Pu         NPT=  781  R0=0.00000100 RMT=    2.1700   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=0.25000000 Y=0.25000000 Z=0.25000000
>            MULT= 2          ISPLIT= 2
>         2: X=0.75000000 Y=0.75000000 Z=0.75000000
> O          NPT=  781  R0=0.00010000 RMT=    1.9200   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>    48      NUMBER OF SYMMETRY OPERATIONS
>
>
>
>
>    Any suggestions are appreciated in advance.
> yours sincerely
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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