<div dir="ltr">Yes, you will get different lattice constants with different functionals, and they will be (slightly) different from experiment. That is normal.</div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Aug 5, 2015 at 9:39 AM, Marzieh Gh <span dir="ltr"><<a href="mailto:mghoohestani18@gmail.com" target="_blank">mghoohestani18@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">



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<span style="font-size:8.0pt;font-family:"Times New Roman","serif"">Dear Prof.Blaha</span></p>
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<span style="font-size:8.0pt;font-family:"Times New Roman","serif"">*<span>      
</span>I am running wien version 13 on a machine of type 8 cores with</span></p>
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<span style="font-size:8.0pt;font-family:"Times New Roman","serif"">operating system Linux version 3.1.0-7.fc16.x86_64 , fortran compiler</span></p>
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<span style="font-size:8.0pt;font-family:"Times New Roman","serif"">ifort and math libraries cc.</span></p>
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<span style="font-size:8.0pt;font-family:"Times New Roman","serif"">The purpose of my calculations is to get quantity structure and optic.</span></p>
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<span style="font-size:8.0pt;font-family:"Times New Roman","serif"">I am running this case (KTiOPO4.struct)
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<li class="MsoNormal" style="line-height:normal"><span style="font-size:8.0pt;font-family:"Times New Roman","serif"">The purpose of my calculations is to get quantity structure nd optic.
</span></li><li class="MsoNormal" style="line-height:normal"><span style="font-size:8.0pt;font-family:"Times New Roman","serif"">I am running this case (KTiOPO4.struct) using this input
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<span style="font-size:10.0pt;font-family:Symbol"><span>·<span style="font:7.0pt "Times New Roman"">        
</span></span></span><span dir="LTR"></span><span style="font-size:8.0pt;font-family:"Times New Roman","serif"">Certainly give things like XC potential = GGA13,PBEsol,YSPBE0 &YSPBE0(with opt alpha) &…
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<span style="font-size:8.0pt;font-family:"Times New Roman","serif"">rkmax = 6.5, size of</span></p>
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<span style="font-size:10.0pt;font-family:Symbol"><span>·<span style="font:7.0pt "Times New Roman"">        
</span></span></span><span dir="LTR"></span><span style="font-size:8.0pt;font-family:"Times New Roman","serif"">k-mesh = 2*4*2)
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<a name="14efe4dd89e555d2_OLE_LINK2"></a><a name="14efe4dd89e555d2_OLE_LINK1"><span><span style="font-size:10.0pt;font-family:Symbol"><span>·<span style="font:7.0pt "Times New Roman"">        
</span></span></span><span dir="LTR"></span><span style="font-size:8.0pt;font-family:"Times New Roman","serif"">But obtain different laatice constants with experimental of them
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<span style="font-size:8.0pt;font-family:"Times New Roman","serif"">Please help me
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<b><span style="font-size:8.0pt;line-height:115%;font-family:"Times New Roman","serif"">Best regards</span></b><span class="HOEnZb"><font color="#888888">
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-- <br>
<div>Marzieh Ghoohestani<br>
PhD Student of Computational Nano Physics<br>
Nano Research Center, Department of Physics<br>
University of Technology, Isfahan, Iran<br>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a><div>Corrosion in 4D: <a href="http://MURI4D.numis.northwestern.edu" target="_blank">MURI4D.numis.northwestern.edu</a><br>Co-Editor, Acta Cryst A<br>"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi</div></div></div>
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