[Wien] Minimization without mixing (MSRIa)

[Laurence Marks]

Reduce by 10%. If MSR1a stops with this message you have to reduce the RMT
until they are small enough. A reduction of 4% is not much.

N.B., use clminter, check the User Guide.

On Saturday, August 2, 2014, Mian Fayyaz Ahmad <fayyaz.pc at gmail.com> wrote:

>  Respected Prof. Peter Blaha and Wien2k community
>   I am doing a minimization of BiFeO3  and my structure file is as
> below....
>
> model3_BiFeO3
>
> P   LATTICE,NONEQUIV.ATOMS:
> 59_Bb
> MODE OF CALC=RELA
> unit=ang
>  18.514410 10.544109 10.650312 90.000000125.920000 90.000000
> ATOM  -1: X=0.00000000 Y=0.25000000
> Z=0.00000000
>           MULT= 1          ISPLIT=
> 8
> Bi         NPT=  781  R0=0.00000500 RMT=   2.50000   Z:
> 83.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000
> 0.0000000
>                      0.0000000 1.0000000
> 0.0000000
>                      0.0000000 0.0000000
> 1.0000000
> ATOM  -2: X=0.77450000 Y=0.23930000
> Z=0.21330000
>           MULT= 1          ISPLIT=
> 8
> Fe         NPT=  781  R0=0.00005000 RMT=   1.89      Z:
> 26.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000
> 0.0000000
>                      0.0000000 1.0000000
> 0.0000000
>                      0.0000000 0.0000000
> 1.0000000
> ATOM  -3: X=0.27480000 Y=0.04380000
> Z=0.39130000
>           MULT= 1          ISPLIT=
> 8
> O          NPT=  781  R0=0.00010000 RMT=   1.63      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  -4: X=0.54130000 Y=0.19590000
> Z=0.95210000
>           MULT= 1          ISPLIT=
> 8
> O          NPT=  781  R0=0.00010000 RMT=   1.63      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=0.34000000 Y=0.51900000
> Z=0.53930000
>           MULT= 1          ISPLIT=
> 8
> O          NPT=  781  R0=0.00010000 RMT=   1.63      Z:
> 8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000
> 0.0000000
>                      0.0000000 1.0000000
> 0.0000000
>                      0.0000000 0.0000000
> 1.0000000
>    1      NUMBER OF SYMMETRY
> OPERATIONS
>  1 0 0
> 0.00000000
>  0 1 0
> 0.00000000
>  0 0 1
> 0.00000000
>        1
>
>  I did minimization after spin polarization calculation with mixing
> *(MSRIa*)
>  by editing *case.inm* file , but i got always an error* ( Mixer - Error.
> no feasible step small enough, check RMT and model). *I also checked
> mailing list and i found some solution to fix but failed.
>  I have tried  by changing *RMT *many times up to 4 percent and even more
> to fix it but still error occurred. so please, why this error happens  and
> how to fix it.
>
>  Then i tried minimization to same model without mixing *(MSRI)* and it
> is converged successfully without any error , but i don't know if I did
> right or wrong. There is no change in volume and lattice parameter after
> minimization But total energy is more negative in minimization. *MMI
> (3.138)* in Spin Polarization and *MMI (3.122)* in minimization case for
> Fe respectively.
>  *Please guide me if i have done correctly or not.*
>
>  Thanks in advance
>
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>  *Hi *
>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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