<div dir="ltr"><div dir="ltr"><br clear="all"><span><div><span><span class="gmail-Linkify"><div class="gmail-nova-e-text gmail-nova-e-text--size-m gmail-nova-e-text--family-sans-serif gmail-nova-e-text--spacing-s gmail-nova-e-text--color-inherit gmail-redraft-text"><span><span>Dear </span><span>all</span></span></div><div class="gmail-nova-e-text gmail-nova-e-text--size-m gmail-nova-e-text--family-sans-serif gmail-nova-e-text--spacing-s gmail-nova-e-text--color-inherit gmail-redraft-text"><span><span>I </span><span>am </span><span>trying </span><span>to </span><span>calculate </span><span>DOS </span><span>for </span><span>water </span><span>splitting </span><span>reactions </span><span>on </span><span>semi-</span><span>conducting </span><span>metal </span><span>surface </span><span>by </span><span>using </span><span>QUANTUM-</span><span>ESPRESSO </span><span>suite </span><span>of </span><span>programs. </span><span>Whenever </span><span>the </span><span>reaction </span><span>intermediate </span><span>OH </span><span>and </span><span>H </span><span>species </span><span>adsorption </span><span>on </span><span>surface, </span><span>the </span><span>overall </span><span>system </span><span>becomes </span><span>open-</span><span>shell </span><span>(odd </span><span>number </span><span>of </span><span>electrons). </span><span>I </span><span>have </span><span>calculated </span><span>DOS </span><span>and </span><span>projected </span><span>DOS </span><span>for </span><span>these </span><span>open-</span><span>shell </span><span>systems. </span><span>The </span><span>resultant </span><span>DOS </span><span>file </span><span>has </span><span>four </span><span>columns </span><span>for </span><span>energy </span><span>(eV), </span><span>DOSUP, </span><span>DOSDOWN </span><span>and </span><span>INT </span><span>DOS </span><span>data.<br><br></span></span></div><div class="gmail-nova-e-text gmail-nova-e-text--size-m gmail-nova-e-text--family-sans-serif gmail-nova-e-text--spacing-s gmail-nova-e-text--color-inherit gmail-redraft-text"><span><span>My </span><span>query </span><span>is, </span><span>the </span><span>data </span><span>from </span><span>which </span><span>column </span><span>has </span><span>to </span><span>be </span><span>considered </span><span>to </span><span>plot </span><span>DOS?. </span><span>(means, </span><span>DOSUP </span><span>or </span><span>DOSDOWN </span><span>or </span><span>INT </span><span>DOS) </span></span></div><div class="gmail-nova-e-text gmail-nova-e-text--size-m gmail-nova-e-text--family-sans-serif gmail-nova-e-text--spacing-s gmail-nova-e-text--color-inherit gmail-redraft-text"><span><span>Because, </span><span>the </span><span>metal </span><span>slab </span><span>system </span><span>and </span><span>H2O </span><span>adsorption </span><span>slabs </span><span>are </span><span>closed </span><span>shell </span><span>systems </span><span>while </span><span>H </span><span>and </span><span>OH </span><span>adsorption </span><span>slabs </span><span>are </span><span>open-</span><span>shell </span><span>systems. </span><span>Even, </span><span>I </span><span>am </span><span>not </span><span>clear </span><span>to </span><span>plot </span><span>projected </span><span>DOS </span><span>for </span><span>understanding </span><span>the </span><span>contribution </span><span>from </span><span>relevant </span><span>atomic </span><span>orbitals </span><span>(in </span><span>this </span><span>case, </span><span>the </span><span>resulted </span><span>file </span><span>contains </span><span>DOSUP </span><span>and </span><span>DOSDOWN </span><span>while </span><span>INT </span><span>DOS </span><span>is </span><span>not </span><span>present).</span></span></div><div class="gmail-nova-e-text gmail-nova-e-text--size-m gmail-nova-e-text--family-sans-serif gmail-nova-e-text--spacing-s gmail-nova-e-text--color-inherit gmail-redraft-text"><span><span>Your </span><span>valuable </span><span>inputs </span><span>will </span><span>definitely </span><span>helpful </span><span>to </span><span>understand </span><span>the </span><span>mechanism </span><span>of </span><span>water </span><span>splitting </span><span>reactions </span><span>and </span><span>will </span><span>be </span><span>greatly </span><span>acknowledged.<br><br></span></span></div></span></span></div></span><br>-- <br><div dir="ltr" class="gmail_signature">With Best Regards<br><br>Dr. G. Krishna Chaitanya<br>Assistant Professor<br>School of Chemical Sciences<br>SRTM University<br>Nanded-431 606<br>India.<br></div></div></div>