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<p class="MsoNormal"><span lang="EN-US">Dear Wien2K users and developers,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">I am new of this code, and I am simulating a system with a rhombohedral cell.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">I run the calculation in order to obtain charge density and Coulomb potential 3D plots (.xsf format), both using the case.inxsf script.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">How do I chose for this system <o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">CX, CY and CZ values in the case.inxsf script?<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">I have seen there is a rhomb_in5 routine, but again it is not clear to me how to use it.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">In the following, I report the first three lines of the case.struct file, and the case.inxsf script,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">And I attach the files used for the calculations.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">**************************************************<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Struct file:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">R LATTICE,NONEQUIV.ATOMS 6 146 R3<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">MODE OF CALC=RELA unit=bohr<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">10.539855 10.539855 26.194412 90.000000 90.000000 120.000000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">**************************************************<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Case.inxsf script:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"># This is an inxsf-file<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">>D9 clmsum # unit # 9 in def-file<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">>IS # Start of end part of in5-file<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">RHO<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">ATU TOT DEBUG # careful VAL/TOT!!!<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">NONORTHO<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">>IE # closes what was started with >IS<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">>C0 0 0 0<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">>CX ? ? ?<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">>CY ? ? ?<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">>CZ ? ? ?<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">>NX 100 # number of data points in x-direction<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">>NY 100<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">>NZ 100<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">#>IZ 3 2 3 # additional cells in in5-file<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">#>PS # parallel start<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">#machine1<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">#machine1<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">#>PE # parallel end<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">#>PM<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"># End of inxsf-file<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">**************************************************<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">I thank you for your help.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Kind Regards<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Marta<o:p></o:p></span></p>
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