<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"><head><meta http-equiv=Content-Type content="text/html; charset=utf-8"><meta name=Generator content="Microsoft Word 15 (filtered medium)"><style><!--
/* Font Definitions */
@font-face
{font-family:"Cambria Math";
panose-1:2 4 5 3 5 4 6 3 2 4;}
@font-face
{font-family:DengXian;
panose-1:2 1 6 0 3 1 1 1 1 1;}
@font-face
{font-family:Calibri;
panose-1:2 15 5 2 2 2 4 3 2 4;}
@font-face
{font-family:"\@DengXian";
panose-1:2 1 6 0 3 1 1 1 1 1;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0in;
margin-bottom:.0001pt;
font-size:11.0pt;
font-family:"Calibri",sans-serif;}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:blue;
text-decoration:underline;}
.MsoChpDefault
{mso-style-type:export-only;}
@page WordSection1
{size:8.5in 11.0in;
margin:1.0in 1.0in 1.0in 1.0in;}
div.WordSection1
{page:WordSection1;}
--></style></head><body lang=EN-US link=blue vlink="#954F72"><div class=WordSection1><p class=MsoNormal>Dear Peter,</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Thanks for your reply, which helps me solved the problem.</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>But I still have one question related. Is the energy window in bandstructure right directly? or I need to add the Ef in case.in1 to the energy window in bandstructure to be the final correct answer?</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Best,<o:p></o:p></p><p class=MsoNormal>Jasmine<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p><div style='mso-element:para-border-div;border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0in 0in 0in'><p class=MsoNormal style='border:none;padding:0in'><b>From: </b><a href="mailto:pblaha@theochem.tuwien.ac.at">Peter Blaha</a><br><b>Sent: </b>Monday, January 13, 2020 12:01 AM<br><b>To: </b><a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a><br><b>Subject: </b>Re: [Wien] something about density</p></div><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Plot the DOS (and partial DOS) in Ry scale.</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Then select the energy range for which you want to calculate the density.</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>x lapw2 -emin -2.0 would probably cut away the Li-1s states.</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>x lapw2 -all x.x y.y calculates the density for states in the </p><p class=MsoNormal>window x.x to y.y. (put proper numbers for x and y).</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>With this case.clmval you run x 3ddens and plot the usual way.</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>PS: You cannot plot the density of a specific orbital if it is </p><p class=MsoNormal>overlapping with other orbitals.</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Am 10.01.2020 um 14:29 schrieb <span lang=ZH-CN style='font-family:DengXian'>姜若诗</span>:</p><p class=MsoNormal>> Dear experts,</p><p class=MsoNormal>> </p><p class=MsoNormal>> I want to calculate the density distribution of valence orbital. For </p><p class=MsoNormal>> example, For LiF, I just want to calculate the 2s orbital and omit core </p><p class=MsoNormal>> state. How I can achieve this?</p><p class=MsoNormal>> </p><p class=MsoNormal>> I use case.inxsf to calculate total density, is there any better choice </p><p class=MsoNormal>> to draw the 3d density picture using xcrysden ?</p><p class=MsoNormal>> </p><p class=MsoNormal>> Thank you very much. Looking for your reply.</p><p class=MsoNormal>> </p><p class=MsoNormal>> Best,</p><p class=MsoNormal>> </p><p class=MsoNormal>> Jasmine</p><p class=MsoNormal>> </p><p class=MsoNormal>> </p><p class=MsoNormal>> _______________________________________________</p><p class=MsoNormal>> Wien mailing list</p><p class=MsoNormal>> Wien@zeus.theochem.tuwien.ac.at</p><p class=MsoNormal>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</p><p class=MsoNormal>> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</p><p class=MsoNormal>> </p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>-- </p><p class=MsoNormal>--------------------------------------------------------------------------</p><p class=MsoNormal>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna</p><p class=MsoNormal>Phone: +43-1-58801-165300 FAX: +43-1-58801-165982</p><p class=MsoNormal>Email: blaha@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at</p><p class=MsoNormal>WWW: </p><p class=MsoNormal>http://www.imc.tuwien.ac.at/tc_blaha------------------------------------------------------------------------- </p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>_______________________________________________</p><p class=MsoNormal>Wien mailing list</p><p class=MsoNormal>Wien@zeus.theochem.tuwien.ac.at</p><p class=MsoNormal>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</p><p class=MsoNormal>SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</p><p class=MsoNormal><o:p> </o:p></p></div></body></html>