<div dir="ltr"><span style="font-family:arial,sans-serif;font-size:13px">Even i did following steps</span><div style="font-family:arial,sans-serif;font-size:13px">1. setrmt upto 10%</div><pre style="white-space:pre-wrap;font-family:courier,'courier new',monospace;font-size:14px;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.600000381469727px">
2. cp *setrmt* case.struct_new</pre><pre style="white-space:pre-wrap;font-family:courier,'courier new',monospace;font-size:14px;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.600000381469727px">
2a. cp case.struct_new case.struct
3. x clminter-up</pre><pre style="white-space:pre-wrap;font-family:courier,'courier new',monospace;font-size:14px;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.600000381469727px">
4. x clminter -dn</pre><pre style="white-space:pre-wrap;font-family:courier,'courier new',monospace;font-size:14px;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.600000381469727px">
5. cp case.clmup_new case.clmup </pre><pre style="white-space:pre-wrap;font-family:courier,'courier new',monospace;font-size:14px;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.600000381469727px">
<pre style="white-space:pre-wrap;font-family:courier,'courier new',monospace;word-wrap:break-word;margin-top:0px;margin-bottom:0px">6. cp case.clmdn_new case.clmdn </pre><pre style="white-space:pre-wrap;font-family:courier,'courier new',monospace;word-wrap:break-word;margin-top:0px;margin-bottom:0px">
after that </pre>
"runsp_lapw -I -fc 5.0 ec 0.0001 -i 200 -in1new 5"
</pre><pre style="white-space:pre-wrap;font-family:courier,'courier new',monospace;font-size:14px;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.600000381469727px">again Error happened <span style="color:rgb(160,30,30);font-family:helvetica,arial,sans-serif;line-height:1.2;font-size:small">(No feasible step small enough, check RMT and model)</span></pre>
<div><span style="color:rgb(160,30,30);font-family:helvetica,arial,sans-serif;line-height:1.2;font-size:small"><br></span></div><div class="gmail_extra"><br clear="all"><div><div dir="ltr"><br></div></div>
<br><br><div class="gmail_quote">On Mon, Aug 4, 2014 at 11:31 AM, Mian Fayyaz Ahmad <span dir="ltr"><<a href="mailto:fayyaz.pc@gmail.com" target="_blank">fayyaz.pc@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">Even i did following steps<div>1. setrmt upto 10%</div><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.600000381469727px">
2. cp *setrmt* case.struct_new
3. x clminter-up</pre><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.600000381469727px">
4. x clminter -dn</pre><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.600000381469727px">
5. cp case.clmup_new case.clmup </pre><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.600000381469727px">
<pre style="font-family:courier,'courier new',monospace;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px">6. cp case.clmdn_new case.clmdn </pre><pre style="font-family:courier,'courier new',monospace;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px">
after that </pre>
"runsp_lapw -I -fc 5.0 ec 0.0001 -i 200 -in1new 5"
</pre><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.600000381469727px">again Error happened <span style="color:rgb(160,30,30);font-family:helvetica,arial,sans-serif;line-height:1.2;font-size:small">(No feasible step small enough, check RMT and model)</span></pre>
<pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.600000381469727px"><br></pre><div>
<br>
</div></div><div class="gmail_extra"><br clear="all"><div><div dir="ltr"><div><i><b><font face="comic sans ms, sans-serif" style="background-color:rgb(255,255,255)" color="#0000ff">Best Regards</font></b></i></div><i><b><font face="comic sans ms, sans-serif" style="background-color:rgb(255,255,255)" color="#0000ff">Mian Fayyaz Ahmad</font></b></i><div>
<i><font face="comic sans ms, sans-serif" style="background-color:rgb(255,255,255)" color="#0000ff">PhD Research Scholar</font></i></div><div><i style="color:rgb(0,0,255);font-family:'comic sans ms',sans-serif">Magnetophotonics Research Lab.</i><br>
</div><div><i><font face="comic sans ms, sans-serif" color="#0000ff">Department of Physics</font></i><i style="color:rgb(0,0,255);font-family:'comic sans ms',sans-serif"><br></i></div><div><i><font face="comic sans ms, sans-serif" color="#0000ff">Sungkyunkwan University</font></i><font color="#0000ff" face="comic sans ms, sans-serif"><i><br>
</i></font></div><div><font color="#0000ff" face="comic sans ms, sans-serif"><i>Suwon,440-746</i></font></div><div><font color="#0000ff" face="comic sans ms, sans-serif"><i> Republic of Korea</i></font></div><div><i><font face="comic sans ms, sans-serif" style="background-color:rgb(255,255,255)" color="#0000ff">Cell# <a href="tel:%2B821059295956" value="+821059295956" target="_blank">+821059295956</a></font></i></div>
</div></div>
<br><br><div class="gmail_quote"><div><div class="h5">On Mon, Aug 4, 2014 at 12:01 AM, Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>></span> wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
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.<div><div><br><br>
On Saturday, August 2, 2014, Mian Fayyaz Ahmad <<a href="mailto:fayyaz.pc@gmail.com" target="_blank">fayyaz.pc@gmail.com</a>> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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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>
<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=<a href="tel:0.25000000" value="+8225000000" target="_blank">0.25000000</a> 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=<a href="tel:0.23930000" value="+8223930000" target="_blank">0.23930000</a> Z=<a href="tel:0.21330000" value="+8221330000" target="_blank">0.21330000</a> <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=<a href="tel:0.27480000" value="+8227480000" target="_blank">0.27480000</a> 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>
<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>
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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></div></div><span><font color="#888888"><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>
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