<html><head></head><body><div style="font-family:times new roman, new york, times, serif;font-size:16px;"><div style="font-family:times new roman, new york, times, serif;font-size:16px;"><div><div><span>Dear Sir,<div>We get SG 8 Cm if we run sgroup with "x sgroup -settol .00000100".</div><div><br></div><div>Anyway, now we are convinced with SG P63mc which belongs to the hexagonal family.</div><div><br></div><div>From
the new structure file (two Fe sites with multi. 2) we got below
case.inst file but I am not able to get the point "how I can decide udud
configuration" from this case.inst file?</div>......<div dir="ltr">.....</div><div dir="ltr">......</div><br><div>Fe<br>Ar 3 <br>3, 2,2.0 N<br>3, 2,2.0 N<br>3,-3,2.5 N<br>3,-3,0.0 N<br>4,-1,1.0 N >>> u<br>4,-1,0.5 N >>> d<br>......</div><div>.........</div><div>.........</div>Fe<br>Ar 3 <br>3, 2,2.0 N<br>3, 2,2.0 N<br>3,-3,0.0 N<br>3,-3,2.5 N<br>4,-1,0.5 N >> d<br>4,-1,1.0 N >>> u<br>****<br>**** END of input (instgen_lapw)</span><br></div><div><br></div><div><br></div><div>Best Regards,<br></div><div class="ydp51976b30signature"><span style="color:rgb(34, 34, 34);font-family:arial, sans-serif;font-size:12.8px;background-color:rgb(255, 255, 255);">Enamul Haque</span><div style="color:rgb(34, 34, 34);font-family:arial, sans-serif;font-size:12.8px;background-color:rgb(255, 255, 255);">Mawlana Bhashani Science and Technology University</div><div style="color:rgb(34, 34, 34);font-family:arial, sans-serif;font-size:12.8px;background-color:rgb(255, 255, 255);">Tangail, Bangladesh.</div><div style="color:rgb(34, 34, 34);font-family:arial, sans-serif;font-size:12.8px;background-color:rgb(255, 255, 255);">Email: enamul@mailaps.org</div><div style="color:rgb(34, 34, 34);font-family:arial, sans-serif;font-size:12.8px;background-color:rgb(255, 255, 255);">Cell: +8801831911133</div></div></div>
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On Monday, August 20, 2018, 6:54:50 PM GMT+6, Enamul Haque <enamul@mailaps.org> wrote:
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<div><div id="yiv1860791834"><div><div style="font-family:times new roman, new york, times, serif;font-size:16px;"><div style="font-family:times new roman, new york, times, serif;font-size:16px;"><div id="yiv1860791834ydp2f5fb3aeyiv9937124724"><div><div style="font-family:times new roman, new york, times, serif;font-size:16px;"><div style="font-family:times new roman, new york, times, serif;font-size:16px;"><div><div><span><div class="yiv1860791834ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail_extra">Dear Wien2k Users and Experts,</div></span><br><span><div class="yiv1860791834ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail_extra"><br></div><div class="yiv1860791834ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail_extra">We already got sufficient help from Dr. Gavin in this case but we are not convinced from the space group point of view.</div><div class="yiv1860791834ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail_extra"><br></div><div class="yiv1860791834ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail_extra">With
the original CIF file (attached), we want to check the ground state
energy of the AFM case of "Cs3Fe2Cl9" (conventional standard and
symmetrized taken from MP).</div><div class="yiv1860791834ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail_extra"><br></div><div class="yiv1860791834ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail_extra">The original structure crystallizes in hexagonal space group (194) with one Fe atom having multiplicity 4. <br></div><div class="yiv1860791834ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail_extra"><br></div><div class="yiv1860791834ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail_extra">So to do AFM calculations, we need four Fe atoms (udud configuration is reported as a stable structure in AFM case).</div><div class="yiv1860791834ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail_extra"><br></div><div class="yiv1860791834ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail_extra">We
adopted two different ways to make four equivalent Fe atoms (to make
udud AFM configuration) and in both the ways our space group adopts
different geometry (SG) which does not fall within the hexagonal family.</div><div class="yiv1860791834ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail_extra"><br></div><div class="yiv1860791834ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail_extra">Original SG:<br></div><div class="yiv1860791834ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail_extra"><br></div>H LATTICE,NONEQUIV.ATOMS: 5 194 P63/mmc<br>MODE OF CALC=RELA unit=bohr<br> 14.141194 14.141194 34.315650 90.000000 90.000000120.000000<br>ATOM 1: X=0.66666733 Y=0.33333267 Z=0.41670700<div class="yiv1860791834ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail_extra"><br></div><div class="yiv1860791834ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail_extra"><br></div>Labeling all Fe (1-4) in the file we get from cif2struct from conventional standard cif file:<br><div><br></div>blebleble<br>CXZ LATTICE,NONEQUIV.ATOMS: <b>22 8 Cm</b><br>MODE OF CALC=RELA unit=bohr<br> 24.493266 42.160217 14.141194 90.000000 90.000000125.517869<br>ATOM 1: X=0.26213500 Y=0.92880100 Z=0.00000000<br><br><div class="yiv1860791834ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail_extra">From the supercell approach (from <i>the symmetrized</i> cif file after rounding off for two positions of Cl, ending with 50 and 800):<br></div><div class="yiv1860791834ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail_extra"><br></div><div class="yiv1860791834ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail_extra"><div>
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<div><i>1. <span class="yiv1860791834ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail-m_-9059653063780487785gmail-m_-2031994364711607544gmail-gr_ yiv1860791834ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail-m_-9059653063780487785gmail-m_-2031994364711607544gmail-gr_67 yiv1860791834ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail-m_-9059653063780487785gmail-m_-2031994364711607544gmail-gr-alert yiv1860791834ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail-m_-9059653063780487785gmail-m_-2031994364711607544gmail-gr_spell yiv1860791834ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail-m_-9059653063780487785gmail-m_-2031994364711607544gmail-gr_inline_cards yiv1860791834ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail-m_-9059653063780487785gmail-m_-2031994364711607544gmail-gr_run_anim yiv1860791834ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail-m_-9059653063780487785gmail-m_-2031994364711607544gmail-ContextualSpelling yiv1860791834ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail-m_-9059653063780487785gmail-m_-2031994364711607544gmail-ins-del yiv1860791834ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail-m_-9059653063780487785gmail-m_-2031994364711607544gmail-multiReplace" id="yiv1860791834ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail-m_-9059653063780487785gmail-m_-2031994364711607544gmail-67">initialize</span> (it should be in 194 SG)</i></div>
<div><i>2. x supercell (1x1x1 with no shift)</i></div>
<div><i>3. cp case_super.struct case.struct</i></div>
<div><i>4. open in w2web and split one Fe and save it and it will redirect you again on w2web</i></div>
<div><i>5. hit edit structure option and again click on second Fe to split and split all four Fe atoms</i></div>
<div><i>6. again click on edit structure and put 1-4 on all
four Fe atoms (in the second column) and remove original Fe atom (you
see now five Fe atoms four that you have <span class="yiv1860791834ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail-m_-9059653063780487785gmail-m_-2031994364711607544gmail-gr_ yiv1860791834ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail-m_-9059653063780487785gmail-m_-2031994364711607544gmail-gr_73 yiv1860791834ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail-m_-9059653063780487785gmail-m_-2031994364711607544gmail-gr-alert yiv1860791834ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail-m_-9059653063780487785gmail-m_-2031994364711607544gmail-gr_spell yiv1860791834ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail-m_-9059653063780487785gmail-m_-2031994364711607544gmail-gr_inline_cards yiv1860791834ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail-m_-9059653063780487785gmail-m_-2031994364711607544gmail-gr_run_anim yiv1860791834ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail-m_-9059653063780487785gmail-m_-2031994364711607544gmail-ContextualSpelling yiv1860791834ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail-m_-9059653063780487785gmail-m_-2031994364711607544gmail-multiReplace" id="yiv1860791834ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail-m_-9059653063780487785gmail-m_-2031994364711607544gmail-73">split</span> and one will still on original position. So delete the original one).</i></div>
</div><br></div><div>It gave us (attached case.struct)<br></div><div><br></div><div>H LATTICE,NONEQUIV.ATOMS: 16 <b>156 P3m1</b><br>MODE OF CALC=RELA unit=bohr<br> 14.141194 14.141194 34.315650 90.000000 90.000000120.000000<br><br></div><div><br></div><div>Now the issue we are facing is:</div><div>The
pristine structure is having SG 194 and after converting multiplicity
of Fe atom to single atomic positions by two different approaches, we
are getting two different SGs which do not fall within the hexagonal
family.</div><div><br></div><div><br></div><div>So, Could someone from
the expert list please advice us how to do AFM calculations of this kind
cases and which SG should be appropriate.It will be a great help.</div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div>Best regards.<br></div><div class="yiv1860791834ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail-m_-4381617365269794589ydp59379casignature"><span style="color:rgb(34,34,34);font-family:arial, sans-serif;font-size:12.8px;background-color:rgb(255,255,255);">Enamul Haque</span><div style="color:rgb(34,34,34);font-family:arial, sans-serif;font-size:12.8px;background-color:rgb(255,255,255);">Mawlana Bhashani Science and Technology University</div><div style="color:rgb(34,34,34);font-family:arial, sans-serif;font-size:12.8px;background-color:rgb(255,255,255);">Tangail, Bangladesh.</div><div style="color:rgb(34,34,34);font-family:arial, sans-serif;font-size:12.8px;background-color:rgb(255,255,255);">Email: <a rel="nofollow" ymailto="mailto:enamul@mailaps.org" target="_blank" href="mailto:enamul@mailaps.org">enamul@mailaps.org</a></div><div style="color:rgb(34,34,34);font-family:arial, sans-serif;font-size:12.8px;background-color:rgb(255,255,255);">Cell: +8801831911133</div></div></span><br></div></div></div></div></div></div></div></div></div></div></div>
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