<div dir="ltr"><div>Respected Prof. Peter Blaha and Wien2k community <br></div> I am doing a minimization of BiFeO3 and my structure file is as below....<br><br>model3_BiFeO3 <br>
P LATTICE,NONEQUIV.ATOMS: 59_Bb <br>MODE OF CALC=RELA unit=ang <br> 18.514410 10.544109 10.650312 90.000000125.920000 90.000000<br>
ATOM -1: X=0.00000000 Y=0.25000000 Z=0.00000000 <br> MULT= 1 ISPLIT= 8 <br>Bi NPT= 781 R0=0.00000500 RMT= 2.50000 Z: 83.0 <br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 <br> 0.0000000 1.0000000 0.0000000 <br> 0.0000000 0.0000000 1.0000000 <br>
ATOM -2: X=0.77450000 Y=0.23930000 Z=0.21330000 <br> MULT= 1 ISPLIT= 8 <br>Fe NPT= 781 R0=0.00005000 RMT= 1.89 Z: 26.0 <br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 <br> 0.0000000 1.0000000 0.0000000 <br> 0.0000000 0.0000000 1.0000000 <br>
ATOM -3: X=0.27480000 Y=0.04380000 Z=0.39130000 <br> MULT= 1 ISPLIT= 8 <br>O NPT= 781 R0=0.00010000 RMT= 1.63 Z: 8.0 <br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 <br> 0.0000000 1.0000000 0.0000000 <br> 0.0000000 0.0000000 1.0000000 <br>
ATOM -4: X=0.54130000 Y=0.19590000 Z=0.95210000 <br> MULT= 1 ISPLIT= 8 <br>O NPT= 781 R0=0.00010000 RMT= 1.63 Z: 8.0 <br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 <br> 0.0000000 1.0000000 0.0000000 <br> 0.0000000 0.0000000 1.0000000 <br>
ATOM -5: X=0.34000000 Y=0.51900000 Z=0.53930000 <br> MULT= 1 ISPLIT= 8 <br>O NPT= 781 R0=0.00010000 RMT= 1.63 Z: 8.0 <br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 <br> 0.0000000 1.0000000 0.0000000 <br> 0.0000000 0.0000000 1.0000000 <br>
1 NUMBER OF SYMMETRY OPERATIONS <br> 1 0 0 0.00000000 <br> 0 1 0 0.00000000 <br>
0 0 1 0.00000000 <br> 1 <br><div><div><div><div><br></div><div>I did minimization after spin polarization calculation with mixing <b>(MSRIa</b>)<br>
</div><div>by editing <b>case.inm</b> file , but i got always an error<b> ( Mixer - Error. no feasible step small enough, check RMT and model). </b>I also checked mailing list and i found some solution to fix but failed. <br>
I have tried by changing <b>RMT </b>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.<br><br></div><div>Then i tried minimization to same model without mixing <b>(MSRI)</b> 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. <b>MMI (3.138)</b> in Spin Polarization and <b>MMI (3.122)</b> in minimization case for Fe respectively.<u><i><b><br>
</b></i></u></div><div><u><i><b>Please guide me if i have done correctly or not.</b></i></u><br><br></div><div>Thanks in advance <br></div><div> <br></div><div><br><br><br><br><br><br><br><br><br><br><br><br><br><br><br>
<br><br clear="all"><div><div><font color="#0000ff"><font face="comic sans ms, sans-serif"><i><b>Hi </b></i></font></font><br></div></div>
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