[Wien] Minimization without mixing (MSRIa)

[Mian Fayyaz Ahmad]

Even i did following steps
1.   setrmt upto 10%

2. cp *setrmt* case.struct_new
3. x clminter-up

4. x clminter -dn

5. cp case.clmup_new case.clmup

6. cp case.clmdn_new case.clmdn

after that

"runsp_lapw -I -fc 5.0 ec 0.0001 -i 200 -in1new 5"

again Error happened (No feasible step small enough, check RMT and model)




*Best Regards*
*Mian Fayyaz Ahmad*
*PhD Research Scholar*
*Magnetophotonics Research Lab.*
*Department of Physics*
*Sungkyunkwan University*
*Suwon,440-746*
* Republic of Korea*
*Cell# +821059295956*


On Mon, Aug 4, 2014 at 12:01 AM, Laurence Marks <L-marks at northwestern.edu>
wrote:

> 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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>
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