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.<div><br></div><div>N.B., use clminter, check the User Guide.<br><br>On Saturday, August 2, 2014, Mian Fayyaz Ahmad <<a href="mailto:fayyaz.pc@gmail.com">fayyaz.pc@gmail.com</a>> wrote:<br>
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<div>Respected Prof. Peter Blaha and Wien2k community <br>
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I am doing a minimization of BiFeO3 and my structure file is as below....<br>
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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>
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<div>I did minimization after spin polarization calculation with mixing <b>(MSRIa</b>)<br>
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<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>
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<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>
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<div><u><i><b>Please guide me if i have done correctly or not.</b></i></u><br>
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<div>Thanks in advance <br>
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<div><font color="#0000ff"><font face="comic sans ms, sans-serif"><i><b>Hi </b></i></font></font><br>
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</blockquote></div><br><br>-- <br>Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> 1-847-491-3996<br>
Co-Editor, Acta Cryst A<br>"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi<br>