<p dir="ltr">The NAN almost certainly means that case.struct has NAN numbers in it - please check it.</p>
<p dir="ltr">A comment, similar to what Peter said in his response. To my knowledge the NOSE method has not been tested in years, and I expect it has many bugs. I will question how useful it is as a method in Wien2k, the most obvious question to ask is what are you trying to achieve? At the level of accuracy of MD I would think that other code designed for this such as QE would be better.</p>
<p dir="ltr">If you are lucky Peter will be persuaded to check it out and fix it, although he also might remove it. I help maintain the minimizers (PORT, MSR1a) but don't have the motivation or time (sorry).</p>
<p dir="ltr">What would be interesting would be to try and merge MSR1a with MD, which would have elements of a Car Parinello method. If you (or anyone else) is interested in trying to develop this, then I would be interested. Note that this is not a one day project, it could be totally new science (or useless).</p>
<p dir="ltr">___________________________<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>
<a href="http://MURI4D.numis.northwestern.edu">MURI4D.numis.northwestern.edu</a><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</p>
<div class="gmail_quote">On Jan 28, 2015 8:22 AM, "Maurizio Mattesini" <<a href="mailto:maurizio.mattesini@gmail.com">maurizio.mattesini@gmail.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div style="word-wrap:break-word">
<div style="font-family:Menlo;font-size:13px;margin:0px">Dear Wien-users,</div>
<div style="font-family:Menlo;font-size:13px;margin:0px"><br>
</div>
<div style="font-family:Menlo;font-size:13px;margin:0px">I’ve been trying to run a MD calculation (NOSE thermostat/Wien2k.14.2/PBE@Gamma point) for an Fe-bcc 2x2x2 supercell (16 atoms) </div>
<div style="font-family:Menlo;font-size:13px;margin:0px">and always got stuck at the same “<font color="#9a244f"><b>EFG - Error</b></font>”. Please find below the input files and the output after </div>
<div style="font-family:Menlo;font-size:13px;margin:0px">running the min_lapw script. Please note that I’ve been trying to play with the nose-frequency value </div>
<div style="font-family:Menlo;font-size:13px;margin:0px">without getting rid of this EFG/NaN error. Any hints on why I get these “NaN” values at the atomic </div>
<div style="font-family:Menlo;font-size:13px;margin:0px">positions already in the 1st change of the struct file?</div>
<div style="font-family:Menlo;font-size:13px;margin:0px"><br>
</div>
<div style="font-family:Menlo;font-size:13px;margin:0px">Any comments will be highly appreciated! Thanks a lot...</div>
<div style="font-family:Menlo;font-size:13px;margin:0px"><br>
</div>
<div style="font-family:Menlo;font-size:13px;margin:0px">Cheers</div>
<div style="font-family:Menlo;font-size:13px;margin:0px">Maurizio Mattesini </div>
<div style="font-family:Menlo;font-size:13px;margin:0px">(Universidad Complutense de Madrid, Spain) </div>
<div><br>
</div>
<div>
<div style="font-family:Menlo;font-size:13px;margin:0px">____________________________________________________________________________________________________________________ </div>
<div style="font-family:Menlo;font-size:13px;margin:0px"><br>
</div>
<div style="font-family:Menlo;font-size:13px;margin:0px">>> min_lapw -j "run_lapw -I -fc 1.0 -i 40" </div>
<div style="font-family:Menlo;font-size:13px;margin:0px">DSTART ENDS</div>
<div style="font-family:Menlo;font-size:13px;margin:0px">14.203u 0.023s 0:14.23 99.9%<span style="white-space:pre-wrap">
</span>0+0k 0+28064io 0pf+0w</div>
<div style="font-family:Menlo;font-size:13px;margin:0px"> LAPW0 END</div>
<div style="font-family:Menlo;font-size:13px;margin:0px"> LAPW1 END</div>
<div style="font-family:Menlo;font-size:13px;margin:0px"> LAPW2 END</div>
<div style="font-family:Menlo;font-size:13px;margin:0px"> CORE END</div>
<div style="font-family:Menlo;font-size:13px;margin:0px"> MIXER END</div>
<div style="font-family:Menlo;font-size:13px;margin:0px">ec cc and fc_conv 1 1 0</div>
<div style="font-family:Menlo;font-size:13px;margin:0px">in cycle 2 ETEST: 0 CTEST: 0</div>
<div style="font-family:Menlo;font-size:13px;margin:0px"> LAPW0 END</div>
<div style="font-family:Menlo;font-size:13px;margin:0px"> LAPW1 END</div>
<div style="font-family:Menlo;font-size:13px;margin:0px"> LAPW2 END</div>
<div style="font-family:Menlo;font-size:13px;margin:0px"> CORE END</div>
<div style="font-family:Menlo;font-size:13px;margin:0px"> MIXER END</div>
<div style="font-family:Menlo;font-size:13px;margin:0px">ec cc and fc_conv 1 1 0</div>
<div style="font-family:Menlo;font-size:13px;margin:0px">in cycle 3 ETEST: 0 CTEST: 0</div>
<div style="font-family:Menlo;font-size:13px;margin:0px"> LAPW0 END</div>
<div style="font-family:Menlo;font-size:13px;margin:0px"> LAPW1 END</div>
<div style="font-family:Menlo;font-size:13px;margin:0px"> LAPW2 END</div>
<div style="font-family:Menlo;font-size:13px;margin:0px"> CORE END</div>
<div style="font-family:Menlo;font-size:13px;margin:0px"> MIXER END</div>
<div style="font-family:Menlo;font-size:13px;margin:0px">ec cc and fc_conv 1 1 0</div>
<div style="font-family:Menlo;font-size:13px;margin:0px">in cycle 4 ETEST: .3944800200000000 CTEST: .5283516</div>
<div style="font-family:Menlo;font-size:13px;margin:0px"> LAPW0 END</div>
<div style="font-family:Menlo;font-size:13px;margin:0px"> LAPW1 END</div>
<div style="font-family:Menlo;font-size:13px;margin:0px"> LAPW2 END</div>
<div style="font-family:Menlo;font-size:13px;margin:0px"> CORE END</div>
<div style="font-family:Menlo;font-size:13px;margin:0px"> MIXER END</div>
<div style="font-family:Menlo;font-size:13px;margin:0px">ec cc and fc_conv 1 1 1</div>
<div style="font-family:Menlo;font-size:13px;margin:0px;min-height:15px">
<br>
</div>
<div style="font-family:Menlo;font-size:13px;margin:0px">> stop</div>
<div style="font-family:Menlo;font-size:13px;margin:0px">>> (mini) arrived at end -> exit</div>
<div style="font-family:Menlo;font-size:13px;margin:0px">Fallback to compatibility mode with "old" save_lapw</div>
<div style="font-family:Menlo;font-size:13px;margin:0px">broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf and struct files saved under Fe_bcc_222_fm_md_00000000</div>
<div style="font-family:Menlo;font-size:13px;margin:0px">running dstart in single mode</div>
<div style="font-family:Menlo;font-size:13px;margin:0px">DSTART ENDS</div>
<div style="font-family:Menlo;font-size:13px;margin:0px">0.465u 0.023s 0:00.49 97.9%<span style="white-space:pre-wrap">
</span>0+0k 0+32264io 0pf+0w</div>
<div style="font-family:Menlo;font-size:13px;margin:0px">0.631u 0.026s 0:00.65 100.0%<span style="white-space:pre-wrap">
</span>0+0k 0+28152io 0pf+0w</div>
<div style="font-family:Menlo;font-size:13px;margin:0px">clmextrapol_lapw has generated a new Fe_bcc_222_fm_md.clmsum</div>
<div style="font-family:Menlo;font-size:13px;margin:0px"><font color="#e63b7a"><b>EFG - Error</b></font></div>
<div style="font-family:Menlo;font-size:13px;margin:0px">
<div style="margin:0px;min-height:15px"><br>
</div>
<div style="margin:0px">> stop error</div>
<div style="margin:0px">>>> (min_lapw) status after run_lapw -I -fc 1.0 -i 40\: 9 -> exit</div>
</div>
<div style="font-family:Menlo;font-size:13px;margin:0px">____________________________________________________________________________________________________________________</div>
<div style="font-family:Menlo;font-size:13px;margin:0px"><br>
</div>
<div style="font-family:Menlo;font-size:13px;margin:0px">Here the 1st updated struct file with the NaN values that originate the EFG - Error:</div>
</div>
<div>
<div style="font-family:Menlo;font-size:13px;margin:0px">Fe bcc (alpha-Fe)</div>
<div style="font-family:Menlo;font-size:13px;margin:0px">P 16</div>
<div style="font-family:Menlo;font-size:13px;margin:0px"> RELA</div>
<div style="font-family:Menlo;font-size:13px;margin:0px"> 10.779002 10.779002 10.779002 90.000000 90.000000 90.000000</div>
<div style="font-family:Menlo;font-size:13px;margin:0px">ATOM -1: X= <font color="#b92d5d"><b>NaN</b></font> Y= <font color="#b92d5d"><b>NaN</b></font> Z= <font color="#9a244f"><b>NaN</b></font></div>
<div style="font-family:Menlo;font-size:13px;margin:0px"> MULT= 1 ISPLIT= 8</div>
<div style="font-family:Menlo;font-size:13px;margin:0px">Fe1 NPT= 781 R0=0.00005000 RMT= 2.3200 Z: 26.00000</div>
<div style="font-family:Menlo;font-size:13px;margin:0px">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div>
<div style="font-family:Menlo;font-size:13px;margin:0px"> 0.0000000 1.0000000 0.0000000</div>
<div style="font-family:Menlo;font-size:13px;margin:0px"> 0.0000000 0.0000000 1.0000000</div>
<div style="font-family:Menlo;font-size:13px;margin:0px">ATOM -2: X= NaN Y= NaN Z= NaN</div>
<div style="font-family:Menlo;font-size:13px;margin:0px"> MULT= 1 ISPLIT= 8</div>
<div style="font-family:Menlo;font-size:13px;margin:0px">Fe2 NPT= 781 R0=0.00005000 RMT= 2.3200 Z: 26.00000</div>
<div style="font-family:Menlo;font-size:13px;margin:0px">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div>
<div style="font-family:Menlo;font-size:13px;margin:0px"> 0.0000000 1.0000000 0.0000000</div>
<div style="font-family:Menlo;font-size:13px;margin:0px"> 0.0000000 0.0000000 1.0000000</div>
<div style="font-family:Menlo;font-size:13px;margin:0px">ATOM -3: X= NaN Y= NaN Z= NaN</div>
<div style="font-family:Menlo;font-size:13px;margin:0px"> MULT= 1 ISPLIT= 8</div>
<div style="font-family:Menlo;font-size:13px;margin:0px">Fe3 NPT= 781 R0=0.00005000 RMT= 2.3200 Z: 26.00000</div>
</div>
<div>…</div>
<div><br>
</div>
<div><br>
</div>
<div>
<div style="font-family:Menlo;font-size:13px">My dayfile:</div>
<div style="font-family:Menlo;font-size:13px"><br>
</div>
<div style="font-family:Menlo;font-size:13px">
<div style="margin:0px">Calculating Fe_bcc_222_fm_md in /home/maurizio/WIEN2k_14.2/Fe-bcc/Fe_bcc_222_fm_md</div>
<div style="margin:0px">using WIEN2k_14.2 (Release 15/10/2014) in /home/maurizio/WIEN2k_14.2</div>
<div style="margin:0px;min-height:15px"><br>
</div>
<div style="margin:0px;min-height:15px"><br>
</div>
<div style="margin:0px"> start (Mon Jan 26 14:49:43 CET 2015) with lapw0 (40/99 to go)</div>
<div style="margin:0px;min-height:15px"><br>
</div>
<div style="margin:0px"> cycle 1 (Mon Jan 26 14:49:43 CET 2015) (40/99 to go)</div>
<div style="margin:0px;min-height:15px"><br>
</div>
<div style="margin:0px">> lapw0 (14:49:43) 3.989u 0.040s 0:04.03 99.7% 0+0k 0+368io 0pf+0w</div>
<div style="margin:0px;min-height:15px"><br>
</div>
<div style="margin:0px">> stop error</div>
</div>
<div style="font-family:Menlo;font-size:13px"><br>
</div>
<div style="font-family:Menlo;font-size:13px"><br>
</div>
<div style="font-family:Menlo;font-size:13px">My lapw0.error file:</div>
<div style="font-family:Menlo;font-size:13px"><br>
</div>
<div style="font-family:Menlo;font-size:13px">
<div style="margin:0px">'EFG' - max order of QR-alghorithm exceeded</div>
<div style="margin:0px"><br>
</div>
<div style="margin:0px">
<div>My inM file:</div>
<div>
<div style="margin:0px"><br>
</div>
<div style="margin:0px">NOSE (NOSE/MOLD /a4))</div>
<div style="margin:0px">55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)</div>
<div style="margin:0px">55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)</div>
<div style="margin:0px">55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)</div>
<div style="margin:0px">55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)</div>
<div style="margin:0px">55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)</div>
<div style="margin:0px">55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)</div>
<div style="margin:0px">55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)</div>
<div style="margin:0px">55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)</div>
<div style="margin:0px">55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)</div>
<div style="margin:0px">55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)</div>
<div style="margin:0px">55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)</div>
<div style="margin:0px">55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)</div>
<div style="margin:0px">55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)</div>
<div style="margin:0px">55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)</div>
<div style="margin:0px">55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)</div>
<div style="margin:0px">55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)</div>
<div><br>
</div>
<div>
<div style="margin:0px">My starting struct file:</div>
<div style="margin:0px"><br>
</div>
<div style="margin:0px">Fe bcc <span style="background-color:rgb(0,230,229)">(</span>alpha-Fe<span style="background-color:rgb(0,230,229)">)</span></div>
<div style="margin:0px">P LATTICE,NONEQUIV.ATOMS: 16</div>
<div style="margin:0px">MODE OF CALC=RELA unit=bohr</div>
<div style="margin:0px"> 10.779002 10.779002 10.779002 90.000000 90.000000 90.000000</div>
<div style="margin:0px">ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000</div>
<div style="margin:0px"> MULT= 1 ISPLIT= 8</div>
<div style="margin:0px">Fe1 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0</div>
<div style="margin:0px">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div>
<div style="margin:0px"> 0.0000000 1.0000000 0.0000000</div>
<div style="margin:0px"> 0.0000000 0.0000000 1.0000000</div>
<div style="margin:0px">ATOM -2: X=0.50000000 Y=0.00000000 Z=0.00000000</div>
<div style="margin:0px"> MULT= 1 ISPLIT= 8</div>
<div style="margin:0px">Fe2 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0</div>
<div style="margin:0px">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div>
<div style="margin:0px"> 0.0000000 1.0000000 0.0000000</div>
<div style="margin:0px"> 0.0000000 0.0000000 1.0000000</div>
<div style="margin:0px">ATOM -3: X=0.00000000 Y=0.50000000 Z=0.00000000</div>
<div style="margin:0px"> MULT= 1 ISPLIT= 8</div>
<div style="margin:0px">Fe3 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0</div>
<div style="margin:0px">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div>
<div style="margin:0px"> 0.0000000 1.0000000 0.0000000</div>
<div style="margin:0px"> 0.0000000 0.0000000 1.0000000</div>
<div style="margin:0px">ATOM -4: X=0.50000000 Y=0.50000000 Z=0.00000000</div>
<div style="margin:0px"> MULT= 1 ISPLIT= 8</div>
<div style="margin:0px">Fe4 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0</div>
<div style="margin:0px">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div>
<div style="margin:0px"> 0.0000000 1.0000000 0.0000000</div>
<div style="margin:0px"> 0.0000000 0.0000000 1.0000000</div>
<div style="margin:0px">ATOM -5: X=0.00000000 Y=0.00000000 Z=0.50000000</div>
<div style="margin:0px"> MULT= 1 ISPLIT= 8</div>
<div style="margin:0px">Fe5 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0</div>
<div style="margin:0px">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div>
<div style="margin:0px"> 0.0000000 1.0000000 0.0000000</div>
<div style="margin:0px"> 0.0000000 0.0000000 1.0000000</div>
<div style="margin:0px">ATOM -6: X=0.50000000 Y=0.00000000 Z=0.50000000</div>
<div style="margin:0px"> MULT= 1 ISPLIT= 8</div>
<div style="margin:0px">Fe6 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0</div>
<div style="margin:0px">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div>
<div style="margin:0px"> 0.0000000 1.0000000 0.0000000</div>
<div style="margin:0px"> 0.0000000 0.0000000 1.0000000</div>
<div style="margin:0px">ATOM -7: X=0.00000000 Y=0.50000000 Z=0.50000000</div>
<div>
<div style="margin:0px"> MULT= 1 ISPLIT= 8</div>
<div style="margin:0px">Fe7 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0</div>
<div style="margin:0px">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div>
<div style="margin:0px"> 0.0000000 1.0000000 0.0000000</div>
<div style="margin:0px"> 0.0000000 0.0000000 1.0000000</div>
<div style="margin:0px">ATOM -8: X=0.50000000 Y=0.50000000 Z=0.50000000</div>
<div style="margin:0px"> MULT= 1 ISPLIT= 8</div>
<div style="margin:0px">Fe8 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0</div>
<div style="margin:0px">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div>
<div style="margin:0px"> 0.0000000 1.0000000 0.0000000</div>
<div style="margin:0px"> 0.0000000 0.0000000 1.0000000</div>
<div style="margin:0px">ATOM -9: X=0.25000000 Y=0.25000000 Z=0.25000000</div>
<div style="margin:0px"> MULT= 1 ISPLIT= 8</div>
<div style="margin:0px">Fe9 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0</div>
<div style="margin:0px">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div>
<div style="margin:0px"> 0.0000000 1.0000000 0.0000000</div>
<div style="margin:0px"> 0.0000000 0.0000000 1.0000000</div>
<div style="margin:0px">ATOM -10: X=0.75000000 Y=0.25000000 Z=0.25000000</div>
<div style="margin:0px"> MULT= 1 ISPLIT= 8</div>
<div style="margin:0px">Fe10 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0</div>
<div style="margin:0px">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div>
<div style="margin:0px"> 0.0000000 1.0000000 0.0000000</div>
<div style="margin:0px"> 0.0000000 0.0000000 1.0000000</div>
<div style="margin:0px">ATOM -11: X=0.25000000 Y=0.75000000 Z=0.25000000</div>
<div style="margin:0px"> MULT= 1 ISPLIT= 8</div>
<div style="margin:0px">Fe11 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0</div>
<div style="margin:0px">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div>
<div style="margin:0px"> 0.0000000 1.0000000 0.0000000</div>
<div style="margin:0px"> 0.0000000 0.0000000 1.0000000</div>
<div style="margin:0px">ATOM -12: X=0.75000000 Y=0.75000000 Z=0.25000000</div>
<div style="margin:0px"> MULT= 1 ISPLIT= 8</div>
<div style="margin:0px">Fe12 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0</div>
<div style="margin:0px">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div>
<div style="margin:0px"> 0.0000000 1.0000000 0.0000000</div>
<div style="margin:0px"> 0.0000000 0.0000000 1.0000000</div>
<div style="margin:0px">ATOM -13: X=0.25000000 Y=0.25000000 Z=0.75000000</div>
<div style="margin:0px"> MULT= 1 ISPLIT= 8</div>
<div style="margin:0px">Fe13 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0</div>
</div>
<div style="margin:0px">
<div style="margin:0px">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div>
<div style="margin:0px"> 0.0000000 1.0000000 0.0000000</div>
<div style="margin:0px"> 0.0000000 0.0000000 1.0000000</div>
<div style="margin:0px">ATOM -14: X=0.75000000 Y=0.25000000 Z=0.75000000</div>
<div style="margin:0px"> MULT= 1 ISPLIT= 8</div>
<div style="margin:0px">Fe14 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0</div>
<div style="margin:0px">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div>
<div style="margin:0px"> 0.0000000 1.0000000 0.0000000</div>
<div style="margin:0px"> 0.0000000 0.0000000 1.0000000</div>
<div style="margin:0px">ATOM -15: X=0.25000000 Y=0.75000000 Z=0.75000000</div>
<div style="margin:0px"> MULT= 1 ISPLIT= 8</div>
<div style="margin:0px">Fe15 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0</div>
<div style="margin:0px">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div>
<div style="margin:0px"> 0.0000000 1.0000000 0.0000000</div>
<div style="margin:0px"> 0.0000000 0.0000000 1.0000000</div>
<div style="margin:0px">ATOM -16: X=0.75000000 Y=0.75000000 Z=0.75000000</div>
<div style="margin:0px"> MULT= 1 ISPLIT= 8</div>
<div style="margin:0px">Fe16 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0</div>
<div style="margin:0px">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div>
<div style="margin:0px"> 0.0000000 1.0000000 0.0000000</div>
<div style="margin:0px"> 0.0000000 0.0000000 1.0000000</div>
<div style="margin:0px"> 1 NUMBER OF SYMMETRY OPERATIONS</div>
<div style="margin:0px"> 1 0 0 0.00000000</div>
<div style="margin:0px"> 0 1 0 0.00000000</div>
<div style="margin:0px"> 0 0 1 0.00000000</div>
<div style="margin:0px"> 1</div>
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