<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;">Dear Wien-users,</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;"><br class=""></div><div class="" 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 class="" style="font-family: Menlo; font-size: 13px; margin: 0px;">and always got stuck at the same “<font color="#9a244f" class=""><b class="">EFG - Error</b></font>”. Please find below the input files and the output after </div><div class="" 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 class="" 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 class="" style="font-family: Menlo; font-size: 13px; margin: 0px;">positions already in the 1st change of the struct file?</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;"><br class=""></div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;">Any comments will be highly appreciated! Thanks a lot...</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;"><br class=""></div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;">Cheers</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;">Maurizio Mattesini </div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;">(Universidad Complutense de Madrid, Spain) </div><div class=""><br class=""></div><div class=""><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;">____________________________________________________________________________________________________________________ </div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;"><br class=""></div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;">>> min_lapw -j "run_lapw -I -fc 1.0 -i 40" </div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;">DSTART ENDS</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;">14.203u 0.023s 0:14.23 99.9%<span class="Apple-tab-span" style="white-space: pre;"> </span>0+0k 0+28064io 0pf+0w</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;"> LAPW0 END</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;"> LAPW1 END</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;"> LAPW2 END</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;"> CORE END</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;"> MIXER END</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;">ec cc and fc_conv 1 1 0</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;">in cycle 2 ETEST: 0 CTEST: 0</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;"> LAPW0 END</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;"> LAPW1 END</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;"> LAPW2 END</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;"> CORE END</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;"> MIXER END</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;">ec cc and fc_conv 1 1 0</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;">in cycle 3 ETEST: 0 CTEST: 0</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;"> LAPW0 END</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;"> LAPW1 END</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;"> LAPW2 END</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;"> CORE END</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;"> MIXER END</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;">ec cc and fc_conv 1 1 0</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;">in cycle 4 ETEST: .3944800200000000 CTEST: .5283516</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;"> LAPW0 END</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;"> LAPW1 END</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;"> LAPW2 END</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;"> CORE END</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;"> MIXER END</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;">ec cc and fc_conv 1 1 1</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px; min-height: 15px;"><br class=""></div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;">> stop</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;">>> (mini) arrived at end -> exit</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;">Fallback to compatibility mode with "old" save_lapw</div><div class="" 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 class="" style="font-family: Menlo; font-size: 13px; margin: 0px;">running dstart in single mode</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;">DSTART ENDS</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;">0.465u 0.023s 0:00.49 97.9%<span class="Apple-tab-span" style="white-space: pre;"> </span>0+0k 0+32264io 0pf+0w</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;">0.631u 0.026s 0:00.65 100.0%<span class="Apple-tab-span" style="white-space: pre;"> </span>0+0k 0+28152io 0pf+0w</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;">clmextrapol_lapw has generated a new Fe_bcc_222_fm_md.clmsum</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;"><font color="#e63b7a" class=""><b class="">EFG - Error</b></font></div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;"><div class="" style="margin: 0px; min-height: 15px;"><br class=""></div><div class="" style="margin: 0px;">> stop error</div><div class="" style="margin: 0px;">>>> (min_lapw) status after run_lapw -I -fc 1.0 -i 40\: 9 -> exit</div></div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;">____________________________________________________________________________________________________________________</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;"><br class=""></div><div class="" 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 class=""><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;">Fe bcc (alpha-Fe)</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;">P 16</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;"> RELA</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;"> 10.779002 10.779002 10.779002 90.000000 90.000000 90.000000</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;">ATOM -1: X= <font color="#b92d5d" class=""><b class="">NaN</b></font> Y= <font color="#b92d5d" class=""><b class="">NaN</b></font> Z= <font color="#9a244f" class=""><b class="">NaN</b></font></div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;"> MULT= 1 ISPLIT= 8</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;">Fe1 NPT= 781 R0=0.00005000 RMT= 2.3200 Z: 26.00000</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;"> 0.0000000 1.0000000 0.0000000</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;"> 0.0000000 0.0000000 1.0000000</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;">ATOM -2: X= NaN Y= NaN Z= NaN</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;"> MULT= 1 ISPLIT= 8</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;">Fe2 NPT= 781 R0=0.00005000 RMT= 2.3200 Z: 26.00000</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;"> 0.0000000 1.0000000 0.0000000</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;"> 0.0000000 0.0000000 1.0000000</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;">ATOM -3: X= NaN Y= NaN Z= NaN</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;"> MULT= 1 ISPLIT= 8</div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;">Fe3 NPT= 781 R0=0.00005000 RMT= 2.3200 Z: 26.00000</div></div><div class="">…</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><div class="" style="font-family: Menlo; font-size: 13px;">My dayfile:</div><div class="" style="font-family: Menlo; font-size: 13px;"><br class=""></div><div class="" style="font-family: Menlo; font-size: 13px;"><div class="" style="margin: 0px;">Calculating Fe_bcc_222_fm_md in /home/maurizio/WIEN2k_14.2/Fe-bcc/Fe_bcc_222_fm_md</div><div class="" style="margin: 0px;">using WIEN2k_14.2 (Release 15/10/2014) in /home/maurizio/WIEN2k_14.2</div><div class="" style="margin: 0px; min-height: 15px;"><br class=""></div><div class="" style="margin: 0px; min-height: 15px;"><br class=""></div><div class="" style="margin: 0px;"> start (Mon Jan 26 14:49:43 CET 2015) with lapw0 (40/99 to go)</div><div class="" style="margin: 0px; min-height: 15px;"><br class=""></div><div class="" style="margin: 0px;"> cycle 1 (Mon Jan 26 14:49:43 CET 2015) (40/99 to go)</div><div class="" style="margin: 0px; min-height: 15px;"><br class=""></div><div class="" style="margin: 0px;">> lapw0 (14:49:43) 3.989u 0.040s 0:04.03 99.7% 0+0k 0+368io 0pf+0w</div><div class="" style="margin: 0px; min-height: 15px;"><br class=""></div><div class="" style="margin: 0px;">> stop error</div></div><div class="" style="font-family: Menlo; font-size: 13px;"><br class=""></div><div class="" style="font-family: Menlo; font-size: 13px;"><br class=""></div><div class="" style="font-family: Menlo; font-size: 13px;">My lapw0.error file:</div><div class="" style="font-family: Menlo; font-size: 13px;"><br class=""></div><div class="" style="font-family: Menlo; font-size: 13px;"><div class="" style="margin: 0px;">'EFG' - max order of QR-alghorithm exceeded</div><div class="" style="margin: 0px;"><br class=""></div><div class="" style="margin: 0px;"><div class="">My inM file:</div><div class=""><div class="" style="margin: 0px;"><br class=""></div><div class="" style="margin: 0px;">NOSE (NOSE/MOLD /a4))</div><div class="" style="margin: 0px;">55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)</div><div class="" style="margin: 0px;">55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)</div><div class="" style="margin: 0px;">55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)</div><div class="" style="margin: 0px;">55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)</div><div class="" style="margin: 0px;">55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)</div><div class="" style="margin: 0px;">55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)</div><div class="" style="margin: 0px;">55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)</div><div class="" style="margin: 0px;">55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)</div><div class="" style="margin: 0px;">55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)</div><div class="" style="margin: 0px;">55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)</div><div class="" style="margin: 0px;">55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)</div><div class="" style="margin: 0px;">55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)</div><div class="" style="margin: 0px;">55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)</div><div class="" style="margin: 0px;">55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)</div><div class="" style="margin: 0px;">55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)</div><div class="" style="margin: 0px;">55.8452 400.0 1000. 5.0 (Mass, deltaT, Temp, nose-frequency)</div><div class=""><br class=""></div><div class=""><div class="" style="margin: 0px;">My starting struct file:</div><div class="" style="margin: 0px;"><br class=""></div><div class="" style="margin: 0px;">Fe bcc <span class="" style="background-color: rgb(0, 230, 229);">(</span>alpha-Fe<span class="" style="background-color: rgb(0, 230, 229);">)</span></div><div class="" style="margin: 0px;">P LATTICE,NONEQUIV.ATOMS: 16</div><div class="" style="margin: 0px;">MODE OF CALC=RELA unit=bohr</div><div class="" style="margin: 0px;"> 10.779002 10.779002 10.779002 90.000000 90.000000 90.000000</div><div class="" style="margin: 0px;">ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000</div><div class="" style="margin: 0px;"> MULT= 1 ISPLIT= 8</div><div class="" style="margin: 0px;">Fe1 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0</div><div class="" style="margin: 0px;">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div class="" style="margin: 0px;"> 0.0000000 1.0000000 0.0000000</div><div class="" style="margin: 0px;"> 0.0000000 0.0000000 1.0000000</div><div class="" style="margin: 0px;">ATOM -2: X=0.50000000 Y=0.00000000 Z=0.00000000</div><div class="" style="margin: 0px;"> MULT= 1 ISPLIT= 8</div><div class="" style="margin: 0px;">Fe2 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0</div><div class="" style="margin: 0px;">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div class="" style="margin: 0px;"> 0.0000000 1.0000000 0.0000000</div><div class="" style="margin: 0px;"> 0.0000000 0.0000000 1.0000000</div><div class="" style="margin: 0px;">ATOM -3: X=0.00000000 Y=0.50000000 Z=0.00000000</div><div class="" style="margin: 0px;"> MULT= 1 ISPLIT= 8</div><div class="" style="margin: 0px;">Fe3 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0</div><div class="" style="margin: 0px;">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div class="" style="margin: 0px;"> 0.0000000 1.0000000 0.0000000</div><div class="" style="margin: 0px;"> 0.0000000 0.0000000 1.0000000</div><div class="" style="margin: 0px;">ATOM -4: X=0.50000000 Y=0.50000000 Z=0.00000000</div><div class="" style="margin: 0px;"> MULT= 1 ISPLIT= 8</div><div class="" style="margin: 0px;">Fe4 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0</div><div class="" style="margin: 0px;">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div class="" style="margin: 0px;"> 0.0000000 1.0000000 0.0000000</div><div class="" style="margin: 0px;"> 0.0000000 0.0000000 1.0000000</div><div class="" style="margin: 0px;">ATOM -5: X=0.00000000 Y=0.00000000 Z=0.50000000</div><div class="" style="margin: 0px;"> MULT= 1 ISPLIT= 8</div><div class="" style="margin: 0px;">Fe5 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0</div><div class="" style="margin: 0px;">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div class="" style="margin: 0px;"> 0.0000000 1.0000000 0.0000000</div><div class="" style="margin: 0px;"> 0.0000000 0.0000000 1.0000000</div><div class="" style="margin: 0px;">ATOM -6: X=0.50000000 Y=0.00000000 Z=0.50000000</div><div class="" style="margin: 0px;"> MULT= 1 ISPLIT= 8</div><div class="" style="margin: 0px;">Fe6 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0</div><div class="" style="margin: 0px;">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div class="" style="margin: 0px;"> 0.0000000 1.0000000 0.0000000</div><div class="" style="margin: 0px;"> 0.0000000 0.0000000 1.0000000</div><div class="" style="margin: 0px;">ATOM -7: X=0.00000000 Y=0.50000000 Z=0.50000000</div><div class=""><div class="" style="margin: 0px;"> MULT= 1 ISPLIT= 8</div><div class="" style="margin: 0px;">Fe7 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0</div><div class="" style="margin: 0px;">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div class="" style="margin: 0px;"> 0.0000000 1.0000000 0.0000000</div><div class="" style="margin: 0px;"> 0.0000000 0.0000000 1.0000000</div><div class="" style="margin: 0px;">ATOM -8: X=0.50000000 Y=0.50000000 Z=0.50000000</div><div class="" style="margin: 0px;"> MULT= 1 ISPLIT= 8</div><div class="" style="margin: 0px;">Fe8 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0</div><div class="" style="margin: 0px;">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div class="" style="margin: 0px;"> 0.0000000 1.0000000 0.0000000</div><div class="" style="margin: 0px;"> 0.0000000 0.0000000 1.0000000</div><div class="" style="margin: 0px;">ATOM -9: X=0.25000000 Y=0.25000000 Z=0.25000000</div><div class="" style="margin: 0px;"> MULT= 1 ISPLIT= 8</div><div class="" style="margin: 0px;">Fe9 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0</div><div class="" style="margin: 0px;">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div class="" style="margin: 0px;"> 0.0000000 1.0000000 0.0000000</div><div class="" style="margin: 0px;"> 0.0000000 0.0000000 1.0000000</div><div class="" style="margin: 0px;">ATOM -10: X=0.75000000 Y=0.25000000 Z=0.25000000</div><div class="" style="margin: 0px;"> MULT= 1 ISPLIT= 8</div><div class="" style="margin: 0px;">Fe10 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0</div><div class="" style="margin: 0px;">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div class="" style="margin: 0px;"> 0.0000000 1.0000000 0.0000000</div><div class="" style="margin: 0px;"> 0.0000000 0.0000000 1.0000000</div><div class="" style="margin: 0px;">ATOM -11: X=0.25000000 Y=0.75000000 Z=0.25000000</div><div class="" style="margin: 0px;"> MULT= 1 ISPLIT= 8</div><div class="" style="margin: 0px;">Fe11 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0</div><div class="" style="margin: 0px;">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div class="" style="margin: 0px;"> 0.0000000 1.0000000 0.0000000</div><div class="" style="margin: 0px;"> 0.0000000 0.0000000 1.0000000</div><div class="" style="margin: 0px;">ATOM -12: X=0.75000000 Y=0.75000000 Z=0.25000000</div><div class="" style="margin: 0px;"> MULT= 1 ISPLIT= 8</div><div class="" style="margin: 0px;">Fe12 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0</div><div class="" style="margin: 0px;">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div class="" style="margin: 0px;"> 0.0000000 1.0000000 0.0000000</div><div class="" style="margin: 0px;"> 0.0000000 0.0000000 1.0000000</div><div class="" style="margin: 0px;">ATOM -13: X=0.25000000 Y=0.25000000 Z=0.75000000</div><div class="" style="margin: 0px;"> MULT= 1 ISPLIT= 8</div><div class="" style="margin: 0px;">Fe13 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0</div></div><div class="" style="margin: 0px;"><div class="" style="margin: 0px;">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div class="" style="margin: 0px;"> 0.0000000 1.0000000 0.0000000</div><div class="" style="margin: 0px;"> 0.0000000 0.0000000 1.0000000</div><div class="" style="margin: 0px;">ATOM -14: X=0.75000000 Y=0.25000000 Z=0.75000000</div><div class="" style="margin: 0px;"> MULT= 1 ISPLIT= 8</div><div class="" style="margin: 0px;">Fe14 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0</div><div class="" style="margin: 0px;">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div class="" style="margin: 0px;"> 0.0000000 1.0000000 0.0000000</div><div class="" style="margin: 0px;"> 0.0000000 0.0000000 1.0000000</div><div class="" style="margin: 0px;">ATOM -15: X=0.25000000 Y=0.75000000 Z=0.75000000</div><div class="" style="margin: 0px;"> MULT= 1 ISPLIT= 8</div><div class="" style="margin: 0px;">Fe15 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0</div><div class="" style="margin: 0px;">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div class="" style="margin: 0px;"> 0.0000000 1.0000000 0.0000000</div><div class="" style="margin: 0px;"> 0.0000000 0.0000000 1.0000000</div><div class="" style="margin: 0px;">ATOM -16: X=0.75000000 Y=0.75000000 Z=0.75000000</div><div class="" style="margin: 0px;"> MULT= 1 ISPLIT= 8</div><div class="" style="margin: 0px;">Fe16 NPT= 781 R0=0.00005000 RMT= 2.32 Z: 26.0</div><div class="" style="margin: 0px;">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div class="" style="margin: 0px;"> 0.0000000 1.0000000 0.0000000</div><div class="" style="margin: 0px;"> 0.0000000 0.0000000 1.0000000</div><div class="" style="margin: 0px;"> 1 NUMBER OF SYMMETRY OPERATIONS</div><div class="" style="margin: 0px;"> 1 0 0 0.00000000</div><div class="" style="margin: 0px;"> 0 1 0 0.00000000</div><div class="" style="margin: 0px;"> 0 0 1 0.00000000</div><div class="" style="margin: 0px;"> 1</div><div class=""><br class=""></div></div></div></div></div></div><div class="" style="font-family: Menlo; font-size: 13px; margin: 0px;"><br class=""></div></div></body></html>