<div dir="auto"><div>With PBE lattice parameters are often about 1% too large, so the second number is a rescaling based upon that. To go further you need to read and teach yourself what an oxidation state and BVS really is.</div><div><br></div><div data-smartmail="gmail_signature">--<br>Professor Laurence Marks (Laurie)<br>Northwestern University<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br><a href="https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en">https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Mar 29, 2024, 21:04 Laurence Marks <<a href="mailto:laurence.marks@gmail.com">laurence.marks@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="auto"><div>Please use the computer behind your eyes.</div><div dir="auto"><br></div><div dir="auto"><a href="https://en.wikipedia.org/wiki/Bond_valence_method" target="_blank" rel="noreferrer">https://en.wikipedia.org/wiki/Bond_valence_method</a><br></div><div><br></div><div data-smartmail="gmail_signature">--<br>Professor Laurence Marks (Laurie)<br>Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank" rel="noreferrer">www.numis.northwestern.edu</a><br><a href="https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en" target="_blank" rel="noreferrer">https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Mar 29, 2024, 21:01 shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank" rel="noreferrer">shamik15041981@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>The outputs are:</div><div>BVSs are calculated for current lattice parameters<br>Atom 1 equiv 1 Sn BVS 1.44 1.57<br>Atom 2 equiv 1 Se BVS 1.59 1.72<br>Atom 3 equiv 1 Al BVS 1.75 1.88<br>AlSnSe2_E_SCAN.outputnn: Bond-Valence Sums are calculated for current lattice parameters<br>AlSnSe2_E_SCAN.outputnn- and rescaled ones by 1 %. (You can put scaling into .latcalib)<br>--<br>AlSnSe2_E_SCAN.outputnn:Atom 1 equiv 1 Sn Bond-Valence Sum 1.44 1.57<br>AlSnSe2_E_SCAN.outputnn-<br>--<br>AlSnSe2_E_SCAN.outputnn:Atom 2 equiv 1 Se Bond-Valence Sum 1.59 1.72<br>AlSnSe2_E_SCAN.outputnn-<br>--<br>AlSnSe2_E_SCAN.outputnn:Atom 3 equiv 1 Al Bond-Valence Sum 1.75 1.88<br>AlSnSe2_E_SCAN.outputnn-<br>--<br>setrmt.outputnn: Bond-Valence Sums are calculated for current lattice parameters<br>setrmt.outputnn- and rescaled ones by 1 %. (You can put scaling into .latcalib)<br>--<br>setrmt.outputnn:Atom 1 equiv 1 Sn Bond-Valence Sum 1.44 1.57<br>setrmt.outputnn-<br>--<br>setrmt.outputnn:Atom 2 equiv 1 Se Bond-Valence Sum 1.59 1.72<br>setrmt.outputnn-<br>--<br>setrmt.outputnn:Atom 3 equiv 1 Al Bond-Valence Sum 1.75 1.88<br>setrmt.outputnn-<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, 29 Mar 2024 at 18:27, Laurence Marks <<a href="mailto:laurence.marks@gmail.com" rel="noreferrer noreferrer" target="_blank">laurence.marks@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="auto"><div>grep Bond *tnn -A1</div><div dir="auto"><br></div><div><br></div><div>--<br>Professor Laurence Marks (Laurie)<br>Northwestern University<br><a href="http://www.numis.northwestern.edu" rel="noreferrer noreferrer" target="_blank">www.numis.northwestern.edu</a><br><a href="https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en" rel="noreferrer noreferrer" target="_blank">https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Mar 29, 2024, 20:51 shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" rel="noreferrer noreferrer" target="_blank">shamik15041981@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Sir,</div><div> I have given the followings;</div><div>a=`pwd`<br>file=${a##*/}<br>echo -2 1.D-5, 20 > Bond_in.tmp<br>x nn < Bond_in.tmp > /dev/null<br>rm Bond_in.tmp<br>#setrmt $file > /dev/null<br>grep -e Bond $file.*tnn | sed 's/Bond-Valence Sum/BVS/'<br>grep Bond *then -A1</div><div><br></div><div>the output is:</div><div>STOP NN ENDS<br> BVSs are calculated for current lattice parameters<br>Atom 1 equiv 1 Sn BVS 1.44 1.57<br>Atom 2 equiv 1 Se BVS 1.59 1.72<br>Atom 3 equiv 1 Al BVS 1.75 1.88<br>grep: *then: No such file or directory</div><div><br></div><div>Please suggest...<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, 29 Mar 2024 at 18:01, Laurence Marks <<a href="mailto:laurence.marks@gmail.com" rel="noreferrer noreferrer noreferrer" target="_blank">laurence.marks@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="auto"><div dir="auto"><div>Try grep Bond *then -A1</div><div><br></div><div>--<br>Professor Laurence Marks (Laurie)<br>Northwestern University<br><a href="http://www.numis.northwestern.edu" rel="noreferrer noreferrer noreferrer noreferrer" target="_blank">www.numis.northwestern.edu</a><br><a href="https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en" rel="noreferrer noreferrer noreferrer noreferrer" target="_blank">https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Mar 29, 2024, 20:22 shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" rel="noreferrer noreferrer noreferrer noreferrer" target="_blank">shamik15041981@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Dear Prof. Marks,</div><div><br></div><div> After executing your script I received the followings;</div><div><br></div><div>BVSs are calculated for current lattice parameters<br>Atom 1 equiv 1 Sn BVS 1.44 1.57<br>Atom 2 equiv 1 Se BVS 1.59 1.72<br>Atom 3 equiv 1 Al BVS 1.75 1.88</div><div><br></div><div>My query what are last two column exhibit? I want to know the oxidation state of Al...how can I know it?</div><div><br></div><div>with regards,<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, 28 Mar 2024 at 10:54, shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" rel="noreferrer noreferrer noreferrer noreferrer noreferrer" target="_blank">shamik15041981@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Dear Prof. Marks,</div><div><br></div><div> Thank you so much. I will try it.</div><div><br></div><div>with regards,<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, 28 Mar 2024 at 04:29, Laurence Marks <<a href="mailto:laurence.marks@gmail.com" rel="noreferrer noreferrer noreferrer noreferrer noreferrer" target="_blank">laurence.marks@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="auto"><div>Look at the bond valence sum numbers produced by nn. They are are accurate as anything else if you have done proper minimisations of positions. For instance, put the below in a file which you make executable and run it. If positions have not changed just the last line with $file changed to you directory.</div><div dir="auto"><br></div><div dir="auto"><br></div><div><div dir="auto">#!/bin/bash</div><div dir="auto">a=`pwd`</div><div dir="auto">file=${a##*/}</div><div dir="auto">echo -2 1.D-5, 20 > Bond_in.tmp</div><div dir="auto">x nn < Bond_in.tmp > /dev/null</div><div dir="auto">rm Bond_in.tmp</div><div dir="auto">#setrmt $file > /dev/null</div><div dir="auto">grep -e Bond $file.*tnn | sed 's/Bond-Valence Sum/BVS/'</div><div dir="auto"> </div></div><div>--<br>Professor Laurence Marks (Laurie)<br>Northwestern University<br><a href="http://www.numis.northwestern.edu" rel="noreferrer noreferrer noreferrer noreferrer noreferrer" target="_blank">www.numis.northwestern.edu</a><br><a href="https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en" rel="noreferrer noreferrer noreferrer noreferrer noreferrer" target="_blank">https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Mar 28, 2024, 03:15 shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" rel="noreferrer noreferrer noreferrer noreferrer noreferrer" target="_blank">shamik15041981@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Dear Wien2k users,</div><div><br></div><div> Is there any way to know the present oxidation state of an element in a compound by using wien2k?</div><div><br></div><div>with regards,<br></div><br><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div></div>
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