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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">Dear All,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">My question is: how the supercell (which is used by q2r and matdyn) is specified? If anybody has any information about this I would highly appreciate.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">“fltau” option of matdyn gives atomic positions only for 1 cell and not for N1xN2xN3 supercell.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">Apparently, there are some tricks… for example, here one has some IFCs for 8x8x8 grid of SrTiO3<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">...<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 8 8 8<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 1 1 1 1<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 1 1 1 5.72142674655E-02<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 2 1 1 -1.06343912107E-02<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 3 1 1 1.01649714042E-04<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">
</span><span lang="FR-CH" style="font-size:12.0pt;font-family:"Cambria",serif;color:black">4 1 1 4.15611567060E-06<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="FR-CH" style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 5 1 1 -6.46046533014E-06<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="FR-CH" style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 6 1 1 4.15611567060E-06<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="FR-CH" style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 7 1 1 1.01649714042E-04<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 8 1 1 -1.06343912107E-02<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">...<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">1. first, IFC values decries with N1 and then increase, so they have to be shuffled<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">2. second, it seems SUBROUTINE setupmat and frc_blk is the right place to look for this<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">…<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">DO na=1, nat<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> DO nb=1, nat<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> total_weight=0.0d0<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> DO n1=-2*nr1,2*nr1<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> DO n2=-2*nr2,2*nr2<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> DO n3=-2*nr3,2*nr3<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> !<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> ! SUM OVER R VECTORS IN THE SUPERCELL - VERY VERY SAFE RANGE!<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> !<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> DO i=1, 3<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> r(i) = n1*at(i,1)+n2*at(i,2)+n3*at(i,3)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> END DO<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">…<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">but summation goes from -2N to 2N, which is not clear for me.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">3. what is “weight” in SUBROUTINE setupmat and frc_blk<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">If anybody could explain what is going on here it would be great!<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Cambria",serif;color:black;mso-fareast-language:EN-GB">Sincerely yours,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Cambria",serif;color:black;mso-fareast-language:EN-GB"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Cambria",serif;color:black;mso-fareast-language:EN-GB">Alexander Kvasov<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Cambria",serif;color:black;mso-fareast-language:EN-GB">Scientist<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="FR-CH" style="font-family:"Cambria",serif;color:black;mso-fareast-language:EN-GB">Ceramics Laboratory (LC)<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="FR-CH" style="font-family:"Cambria",serif;color:black;mso-fareast-language:EN-GB">École Polytechnique Fédérale de Lausanne (EPFL)<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="FR-CH" style="font-family:"Cambria",serif;color:black;mso-fareast-language:EN-GB"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Cambria",serif;color:black;mso-fareast-language:EN-GB">Phone: +41 21 693 5805<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Cambria",serif;color:black;mso-fareast-language:EN-GB">Address:<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Cambria",serif;color:black;mso-fareast-language:EN-GB">EPFL STI IMX LC<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Cambria",serif;color:black;mso-fareast-language:EN-GB">MXD 220 (Bâtiment MXD) Station 12<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Cambria",serif;color:black;mso-fareast-language:EN-GB">1015 Lausanne, Switzerland<o:p></o:p></span></p>
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