<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><div class="ydp57edecefmsg-body ydp57edecefP_wpofO ydp57edecefiy_A" data-test-id="message-view-body-content"><div class="ydp57edecefjb_0 ydp57edecefX_6MGW ydp57edecefN_6Fd5"><div><div id="ydp57edecefyiv5675317328"><div dir="ltr"><div>Dear Sir,</div><div><br></div><div>I did a mistake in my previous email.</div><div><br></div><div>here is correct inst configuration from attached struct file:</div><div>This configuration is uddu and not udud. Right?</div><div>If
it is uddu configuration then please guide me how to get udud
configuration (I can switch the spin manually but I just want to be sure
that why I am not getting from instge_lapw -ask). <br></div><div><br></div><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<br><div>4,-1,0.5 N</div><div>..................<br></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<br>4,-1,1.0 N<br><br><div><div><div class="ydp57edecefyiv5675317328gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div>generated from <br></div><div>8 Atoms found: with labels Cs1 Cs2 Cs3 Fe1 Cl1 Cl2 Cl3 Fe2 <br>generate atomic configuration for atom 1 : Cs1<br>select spinpolarization up, dn or non-magnetic ( u, d, n )<br>n<br>generate atomic configuration for atom 2 : Cs2<br>select spinpolarization up, dn or non-magnetic ( u, d, n )<br>n<br>generate atomic configuration for atom 3 : Cs3<br>select spinpolarization up, dn or non-magnetic ( u, d, n )<br>n<br>generate atomic configuration for atom 4 : Fe1<br>select spinpolarization up, dn or non-magnetic ( u, d, n )<br>u<br>generate atomic configuration for atom 5 : Cl1<br>select spinpolarization up, dn or non-magnetic ( u, d, n )<br>n<br>generate atomic configuration for atom 6 : Cl2<br>select spinpolarization up, dn or non-magnetic ( u, d, n )<br>n<br>generate atomic configuration for atom 7 : Cl3<br>select spinpolarization up, dn or non-magnetic ( u, d, n )<br>n<br>generate atomic configuration for atom 8 : Fe2<br>select spinpolarization up, dn or non-magnetic ( u, d, n )<br></div><div>d<br></div></div></div></div></div></div></div></div>
</div></div></div></div></div></div><div data-test-id="attachment-container" class="ydp57edecefI_2iedTo ydp57edecefk_w ydp57edecefH_7yHc ydp57edecefp_R ydp57edecefo_h"><div class="ydp57edecefD_F ydp57edecefab_C ydp57edecefgl_C ydp57edecefH_6D6F"><br></div></div></span>Best Regards,<br></div><div><br></div><div class="ydpc6791553signature"><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 Thursday, August 23, 2018, 5:20:03 PM GMT+6, Enamul Haque <enamul@mailaps.org> wrote:
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<div><div id="yiv5056728134"><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>Dear Sir,</span><div>We get SG 8 Cm if we run sgroup with "x sgroup -settol .00000100".</div><div><br clear="none"></div><div>Anyway, now we are convinced with SG P63mc which belongs to the hexagonal family.</div><div><br clear="none"></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 clear="none"><div>Fe<br clear="none">Ar 3 <br clear="none">3, 2,2.0 N<br clear="none">3, 2,2.0 N<br clear="none">3,-3,2.5 N<br clear="none">3,-3,0.0 N<br clear="none">4,-1,1.0 N >>> u<br clear="none">4,-1,0.5 N >>> d<br clear="none">......</div><div>.........</div><div>.........</div>Fe<br clear="none">Ar 3 <br clear="none">3, 2,2.0 N<br clear="none">3, 2,2.0 N<br clear="none">3,-3,0.0 N<br clear="none">3,-3,2.5 N<br clear="none">4,-1,0.5 N >> d<br clear="none">4,-1,1.0 N >>> u<br clear="none">****<br clear="none">**** END of input (instgen_lapw)<br clear="none"></div><div><br clear="none"></div><div><br clear="none"></div><div>Best Regards,<br clear="none"></div><div class="yiv5056728134ydp51976b30signature"><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="yiv5056728134"><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="yiv5056728134ydp2f5fb3aeyiv9937124724"><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></span><div class="yiv5056728134ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail_extra">Dear Wien2k Users and Experts,</div><br clear="none"><span></span><div class="yiv5056728134ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail_extra"><br clear="none"></div><div class="yiv5056728134ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail_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="yiv5056728134ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail_extra"><br clear="none"></div><div class="yiv5056728134ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail_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="yiv5056728134ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail_extra"><br clear="none"></div><div class="yiv5056728134ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail_extra">The original structure crystallizes in hexagonal space group (194) with one Fe atom having multiplicity 4. <br clear="none"></div><div class="yiv5056728134ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail_extra"><br clear="none"></div><div class="yiv5056728134ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail_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="yiv5056728134ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail_extra"><br clear="none"></div><div class="yiv5056728134ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail_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="yiv5056728134ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail_extra"><br clear="none"></div><div class="yiv5056728134ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail_extra">Original SG:<br clear="none"></div><div class="yiv5056728134ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail_extra"><br clear="none"></div>H LATTICE,NONEQUIV.ATOMS: 5 194 P63/mmc<br clear="none">MODE OF CALC=RELA unit=bohr<br clear="none"> 14.141194 14.141194 34.315650 90.000000 90.000000120.000000<br clear="none">ATOM 1: X=0.66666733 Y=0.33333267 Z=0.41670700<div class="yiv5056728134ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail_extra"><br clear="none"></div><div class="yiv5056728134ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail_extra"><br clear="none"></div>Labeling all Fe (1-4) in the file we get from cif2struct from conventional standard cif file:<br clear="none"><div><br clear="none"></div>blebleble<br clear="none">CXZ LATTICE,NONEQUIV.ATOMS: <b>22 8 Cm</b><br clear="none">MODE OF CALC=RELA unit=bohr<br clear="none"> 24.493266 42.160217 14.141194 90.000000 90.000000125.517869<br clear="none">ATOM 1: X=0.26213500 Y=0.92880100 Z=0.00000000<br clear="none"><br clear="none"><div class="yiv5056728134ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail_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 clear="none"></div><div class="yiv5056728134ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail_extra"><br clear="none"></div><div class="yiv5056728134ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail_extra"><div>
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<div><i>1. <span class="yiv5056728134ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail-m_-9059653063780487785gmail-m_-2031994364711607544gmail-gr_ yiv5056728134ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail-m_-9059653063780487785gmail-m_-2031994364711607544gmail-gr_67 yiv5056728134ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail-m_-9059653063780487785gmail-m_-2031994364711607544gmail-gr-alert yiv5056728134ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail-m_-9059653063780487785gmail-m_-2031994364711607544gmail-gr_spell yiv5056728134ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail-m_-9059653063780487785gmail-m_-2031994364711607544gmail-gr_inline_cards yiv5056728134ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail-m_-9059653063780487785gmail-m_-2031994364711607544gmail-gr_run_anim yiv5056728134ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail-m_-9059653063780487785gmail-m_-2031994364711607544gmail-ContextualSpelling yiv5056728134ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail-m_-9059653063780487785gmail-m_-2031994364711607544gmail-ins-del yiv5056728134ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail-m_-9059653063780487785gmail-m_-2031994364711607544gmail-multiReplace" id="yiv5056728134ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail-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="yiv5056728134ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail-m_-9059653063780487785gmail-m_-2031994364711607544gmail-gr_ yiv5056728134ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail-m_-9059653063780487785gmail-m_-2031994364711607544gmail-gr_73 yiv5056728134ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail-m_-9059653063780487785gmail-m_-2031994364711607544gmail-gr-alert yiv5056728134ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail-m_-9059653063780487785gmail-m_-2031994364711607544gmail-gr_spell yiv5056728134ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail-m_-9059653063780487785gmail-m_-2031994364711607544gmail-gr_inline_cards yiv5056728134ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail-m_-9059653063780487785gmail-m_-2031994364711607544gmail-gr_run_anim yiv5056728134ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail-m_-9059653063780487785gmail-m_-2031994364711607544gmail-ContextualSpelling yiv5056728134ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail-m_-9059653063780487785gmail-m_-2031994364711607544gmail-multiReplace" id="yiv5056728134ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail-m_-9059653063780487785gmail-m_-2031994364711607544gmail-73">split</span> and one will still on original position. So delete the original one).</i></div>
</div><br clear="none"></div><div>It gave us (attached case.struct)<br clear="none"></div><div><br clear="none"></div><div>H LATTICE,NONEQUIV.ATOMS: 16 <b>156 P3m1</b><br clear="none">MODE OF CALC=RELA unit=bohr<br clear="none"> 14.141194 14.141194 34.315650 90.000000 90.000000120.000000<br clear="none"><br clear="none"></div><div><br clear="none"></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 clear="none"></div><div><br clear="none"></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 clear="none"></div><div><br clear="none"></div><div><br clear="none"></div><div><br clear="none"></div><div><br clear="none"></div><div>Best regards.<br clear="none"></div><div class="yiv5056728134ydp2f5fb3aeyiv9937124724ydp1ebc0818yiv2633049983gmail-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" shape="rect" 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><br clear="none"></div></div></div></div></div></div></div></div></div></div></div>
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