<div>Dear Wien2k users,</div>
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<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">I am new user of Wien2k. I wish to plot valence charge density and difference in valence charge density (for 100, 110 and 001 planes) for WS<sub>2</sub> sample. The structure file is as follows:</font></p>
<p class="MsoPlainText" style="MARGIN: 0in 0in 0pt"><span style="mso-fareast-font-family: 'MS Mincho'"><font size="2"><font face="Courier New">WS2<span style="mso-spacerun: yes"> </span><span style="mso-spacerun: yes"> </span></font></font></span></p>
<p class="MsoPlainText" style="MARGIN: 0in 0in 0pt"><span style="mso-fareast-font-family: 'MS Mincho'"><font size="2"><font face="Courier New">H<span style="mso-spacerun: yes"> </span>LATTICE,NONEQUIV.ATOMS:<span style="mso-spacerun: yes"> </span>2194_P63/mmc<span style="mso-spacerun: yes"> </span></font></font></span></p>
<p class="MsoPlainText" style="MARGIN: 0in 0in 0pt"><span style="mso-fareast-font-family: 'MS Mincho'"><font size="2"><font face="Courier New">MODE OF CALC=RELA unit=ang<span style="mso-spacerun: yes"> </span></font></font></span></p>
<p class="MsoPlainText" style="MARGIN: 0in 0in 0pt"><span style="mso-fareast-font-family: 'MS Mincho'"><font size="2"><font face="Courier New"><span style="mso-spacerun: yes"> </span>5.958309<span style="mso-spacerun: yes"> </span>5.958309 23.287104 90.000000 90.000000120.000000<span style="mso-spacerun: yes"> </span></font></font></span></p>
<p class="MsoPlainText" style="MARGIN: 0in 0in 0pt"><span style="mso-fareast-font-family: 'MS Mincho'"><font size="2"><font face="Courier New">ATOM<span style="mso-spacerun: yes"> </span>-1: X=0.33333333 Y=0.66666666 Z=0.25000000</font></font></span></p>
<p class="MsoPlainText" style="MARGIN: 0in 0in 0pt"><span style="mso-fareast-font-family: 'MS Mincho'"><font size="2"><font face="Courier New"><span style="mso-spacerun: yes"> </span>MULT= 2<span style="mso-spacerun: yes"> </span>ISPLIT= 4</font></font></span></p>
<p class="MsoPlainText" style="MARGIN: 0in 0in 0pt"><span style="mso-fareast-font-family: 'MS Mincho'"><font size="2"><font face="Courier New"><span style="mso-spacerun: yes"> </span>-1: X=0.66666667 Y=0.33333334 Z=0.75000000</font></font></span></p>
<p class="MsoPlainText" style="MARGIN: 0in 0in 0pt"><span style="mso-fareast-font-family: 'MS Mincho'"><font size="2"><font face="Courier New">W<span style="mso-spacerun: yes"> </span>NPT=<span style="mso-spacerun: yes"> </span>781<span style="mso-spacerun: yes"> </span>R0=0.00000500 RMT=<span style="mso-spacerun: yes"> </span>2.4100<span style="mso-spacerun: yes"> </span>Z: 74.0<span style="mso-spacerun: yes"> </span></font></font></span></p>
<p class="MsoPlainText" style="MARGIN: 0in 0in 0pt"><span style="mso-fareast-font-family: 'MS Mincho'"><font size="2"><font face="Courier New">LOCAL ROT MATRIX:<span style="mso-spacerun: yes"> </span>1.0000000 0.0000000 0.0000000</font></font></span></p>
<p class="MsoPlainText" style="MARGIN: 0in 0in 0pt"><span style="mso-fareast-font-family: 'MS Mincho'"><font size="2"><font face="Courier New"><span style="mso-spacerun: yes"> </span>0.0000000 1.0000000 0.0000000</font></font></span></p>
<p class="MsoPlainText" style="MARGIN: 0in 0in 0pt"><span style="mso-fareast-font-family: 'MS Mincho'"><font size="2"><font face="Courier New"><span style="mso-spacerun: yes"> </span>0.0000000 0.0000000 1.0000000</font></font></span></p>
<p class="MsoPlainText" style="MARGIN: 0in 0in 0pt"><span style="mso-fareast-font-family: 'MS Mincho'"><font size="2"><font face="Courier New">ATOM<span style="mso-spacerun: yes"> </span>-2: X=0.33333333 Y=0.66666666 Z=0.62100000</font></font></span></p>
<p class="MsoPlainText" style="MARGIN: 0in 0in 0pt"><span style="mso-fareast-font-family: 'MS Mincho'"><font size="2"><font face="Courier New"><span style="mso-spacerun: yes"> </span>MULT= 4<span style="mso-spacerun: yes"> </span>ISPLIT= 4</font></font></span></p>
<p class="MsoPlainText" style="MARGIN: 0in 0in 0pt"><span style="mso-fareast-font-family: 'MS Mincho'"><font size="2"><font face="Courier New"><span style="mso-spacerun: yes"> </span>-2: X=0.66666667 Y=0.33333334 Z=0.37900000</font></font></span></p>
<p class="MsoPlainText" style="MARGIN: 0in 0in 0pt"><span style="mso-fareast-font-family: 'MS Mincho'"><font size="2"><font face="Courier New"><span style="mso-spacerun: yes"> </span>-2: X=0.66666667 Y=0.33333333 Z=0.12100000</font></font></span></p>
<p class="MsoPlainText" style="MARGIN: 0in 0in 0pt"><span style="mso-fareast-font-family: 'MS Mincho'"><font size="2"><font face="Courier New"><span style="mso-spacerun: yes"> </span>-2: X=0.33333333 Y=0.66666667 Z=0.87900000</font></font></span></p>
<p class="MsoPlainText" style="MARGIN: 0in 0in 0pt"><span style="mso-fareast-font-family: 'MS Mincho'"><font size="2"><font face="Courier New">S<span style="mso-spacerun: yes"> </span>NPT=<span style="mso-spacerun: yes"> </span>781<span style="mso-spacerun: yes"> </span>R0=0.00010000 RMT=<span style="mso-spacerun: yes"> </span>2.1300<span style="mso-spacerun: yes"> </span>Z: 16.0<span style="mso-spacerun: yes"> </span></font></font></span></p>
<p class="MsoPlainText" style="MARGIN: 0in 0in 0pt"><span style="mso-fareast-font-family: 'MS Mincho'"><font size="2"><font face="Courier New">LOCAL ROT MATRIX:<span style="mso-spacerun: yes"> </span>1.0000000 0.0000000 0.0000000</font></font></span></p>
<p class="MsoPlainText" style="MARGIN: 0in 0in 0pt"><span style="mso-fareast-font-family: 'MS Mincho'"><font size="2"><font face="Courier New"><span style="mso-spacerun: yes"> </span>0.0000000 1.0000000 0.0000000</font></font></span></p>
<p class="MsoPlainText" style="MARGIN: 0in 0in 0pt"><span style="mso-fareast-font-family: 'MS Mincho'"><font size="2"><font face="Courier New"><span style="mso-spacerun: yes"> </span>0.0000000 0.0000000 1.0000000</font></font></span></p>
<p class="MsoPlainText" style="MARGIN: 0in 0in 0pt"><span style="mso-fareast-font-family: 'MS Mincho'"><font size="2"><font face="Courier New"><span style="mso-spacerun: yes"> </span>24<span style="mso-spacerun: yes"> </span>NUMBER OF SYMMETRY OPERATIONS</font></font></span></p>
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<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman"> </font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">I am unable to locate the input for the specific plane in case.in5 file. I have also tried Xcrysden to plot it but again the identification of <span style="mso-spacerun: yes"> </span>specific plane remains uncertain. Can you please guide me how to plot valence charge densities and difference density (crystalline minus superposed atomic densities) for specific planes?</font></p>
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<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">Thank you in advance.</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman"> </font></p><br>-- <br>Alpa Dashora </div>