[Wien] Minimization without mixing (MSRIa)
Mian Fayyaz Ahmad
fayyaz.pc at gmail.com
Mon Aug 4 04:34:01 CEST 2014
Even i did following steps
1. setrmt upto 10%
2. cp *setrmt* case.struct_new
2a. cp case.struct_new case.struct
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)
On Mon, Aug 4, 2014 at 11:31 AM, Mian Fayyaz Ahmad <fayyaz.pc at gmail.com>
wrote:
> 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 <%2B821059295956>*
>
>
> 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
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>> *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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