<div dir="ltr">strange with PBE pseudos got absolutely the same</div><div class="gmail_extra"><br><div class="gmail_quote">2017-05-22 13:15 GMT+04:00 Максим Арсентьев <span dir="ltr"><<a href="mailto:ars21031960@gmail.com" target="_blank">ars21031960@gmail.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Thank you Carlo,<div><br><div>I now running simple PBE, waiting for results</div><div>Where to get these pseudos?</div></div></div><div class="gmail_extra"><div><div class="h5"><br><div class="gmail_quote">2017-05-22 11:59 GMT+04:00 Carlo Nervi <span dir="ltr"><<a href="mailto:carlo.nervi@unito.it" target="_blank">carlo.nervi@unito.it</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Maxim,<div>I personally never had great feeling with pbesol with Li and light atoms. I don't know if this could help, but in my cases it gave, after vc-relax, a cell far from the experimental data. I preferred to use pw86pbe with xdm correction and ad-hoc selected parameters (a1 = 1.2153 and a2 = 2.3704).</div><div>See <a href="http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b00821" target="_blank">http://pubs.acs.org/doi/ab<wbr>s/10.1021/acs.jpcc.7b00821</a> and <a href="http://www.sciencedirect.com/science/article/pii/S0360319916305870" target="_blank">http://www.sciencedirect.c<wbr>om/science/article/pii/S036031<wbr>9916305870</a></div><div><br></div><div>All the best,</div><div><br></div><div>Carlo</div><div><br></div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="m_-429864170515510840h5">2017-05-21 21:20 GMT+02:00 Максим Арсентьев <span dir="ltr"><<a href="mailto:ars21031960@gmail.com" target="_blank">ars21031960@gmail.com</a>></span>:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="m_-429864170515510840h5"><div dir="ltr"><div id="m_-429864170515510840m_-8725615640130500778m_3116764196824473495gmail-:2ub" class="m_-429864170515510840m_-8725615640130500778m_3116764196824473495gmail-ii m_-429864170515510840m_-8725615640130500778m_3116764196824473495gmail-gt m_-429864170515510840m_-8725615640130500778m_3116764196824473495gmail-adP m_-429864170515510840m_-8725615640130500778m_3116764196824473495gmail-adO" style="font-size:12.8px;margin-bottom:0px;margin-left:0px;padding-bottom:5px"><div id="m_-429864170515510840m_-8725615640130500778m_3116764196824473495gmail-:2ua" class="m_-429864170515510840m_-8725615640130500778m_3116764196824473495gmail-a3s m_-429864170515510840m_-8725615640130500778m_3116764196824473495gmail-aXjCH m_-429864170515510840m_-8725615640130500778m_3116764196824473495gmail-m15c1fe00a9e832d0"><div dir="ltr"><div>Dear all,</div><div><br></div><div>I want to calculate PDOS of Li2MnSiO4 ang dot this (Mn 3d is not at the conduction band as in other papers):</div><div>I used this input and ultrasoft-PBESol pseudos form here <a href="http://theossrv1.epfl.ch/Main/Pseudopotentials" target="_blank">http://theossrv1.epfl.ch/<wbr>Main/Pseudopotentials</a></div><div><br></div><div><br></div><br><div class="m_-429864170515510840m_-8725615640130500778m_3116764196824473495gmail-m_3341156848442391307gmail_signature"><div dir="ltr"><div dir="ltr"><div>Many thanks,</div><div>Maxim Arsent'ev, Ph.D. (Chemistry)</div><div>Laboratory of research of nanostructures</div><div>Institute of Silicate Chemistry of RAS</div></div></div></div><div class="m_-429864170515510840m_-8725615640130500778m_3116764196824473495gmail-yj6qo"></div></div></div></div><div class="m_-429864170515510840m_-8725615640130500778m_3116764196824473495gmail-hq m_-429864170515510840m_-8725615640130500778m_3116764196824473495gmail-gt" id="m_-429864170515510840m_-8725615640130500778m_3116764196824473495gmail-:2y1" style="font-size:12.8px"></div>
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Prof. Carlo Nervi <a href="mailto:carlo.nervi@unito.it" target="_blank">carlo.nervi@unito.it</a> <a>Tel:+39</a> 0116707507/8
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Best wishes,</div><div>Maxim Arsent'ev, Ph.D. (Chemistry)</div><div>Laboratory of research of nanostructures</div><div>Institute of Silicate Chemistry of RAS</div></div></div></div></div>
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