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<p style="margin-top:0;margin-bottom:0">Dear Sudha,</p>
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<p style="margin-top:0;margin-bottom:0">After you have done a scf or relax (pw.x) calculation on your structure, you can use pp.x to obtain a .cube file from the .save file. I use plot_num = 17 for this (I use PAW pseudopotentials), iflag = 3 and output_format
= 6 to make the .cube file as shown here:</p>
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&inputpp<br>
prefix = 'adsorption101-4pa-m'<br>
outdir = '/TMP'<br>
filplot = 'adsorption101-4pa-m-bader'<br>
plot_num= 17<br>
/<br>
&plot<br>
nfile = 1<br>
iflag = 3<br>
output_format = 6<br>
fileout = 'adsorption101-4pa-m.cube'<br>
/<br>
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<p style="margin-top:0;margin-bottom:0">From this site you can download a simple program to obtain the bader charges out of the .cube file:</p>
<p style="margin-top:0;margin-bottom:0"><a href="http://theory.cm.utexas.edu/henkelman/code/bader/" class="OWAAutoLink" id="LPlnk519505" previewremoved="true">http://theory.cm.utexas.edu/henkelman/code/bader/</a></p>
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<p style="margin-top:0;margin-bottom:0">Best of luck!</p>
<p style="margin-top:0;margin-bottom:0">Laurens Siemons</p>
<p style="margin-top:0;margin-bottom:0">Master student, University of Antwerp<br>
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<a id="LPImageAnchor_15284516982640.5645079578198379" style="display: table-cell; text-align: center;" href="http://theory.cm.utexas.edu/henkelman/code/bader/" target="_blank"><img style="display: inline-block; max-width: 250px; max-height: 250px; height: 120px; width: 160px; border-width: 0px; vertical-align: bottom;" id="LPThumbnailImageID_15284516982640.689393229802898" width="160" height="120" src="http://theory.cm.utexas.edu/henkelman/code/bader/bader.gif"></a></div>
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<a id="LPUrlAnchor_15284516982670.1511325862671543" style="text-decoration: none;" href="http://theory.cm.utexas.edu/henkelman/code/bader/" target="_blank">Code: Bader Charge Analysis - University of Texas at Austin</a></div>
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theory.cm.utexas.edu</div>
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Code: Bader Charge Analysis News. 09/25/17 - Version 1.03 Released Default to -vac off Introduction. Richard Bader, from McMaster University, developed an intuitive way of dividing molecules into atoms.</div>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>Van:</b> users <users-bounces@lists.quantum-espresso.org> namens Sudha Priyanka <sudhapriyanga24@gmail.com><br>
<b>Verzonden:</b> vrijdag 8 juni 2018 11:45<br>
<b>Aan:</b> users@lists.quantum-espresso.org<br>
<b>Onderwerp:</b> [QE-users] Bader Charge</font>
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<div>Dear users & experts<br>
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Can we perform Bader charge analysis by using QE? If so, please guide me. I need input format for the same.<br>
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With warm regards</div>
Sudha Priyanka G<br>
Assistant Professor,<br>
Lady Doak College,<br>
Madurai, Tamilnadu, India.</div>
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