[Wien] Minimization without mixing (MSRIa)

[Mian Fayyaz Ahmad]

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 *
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