<div>Dear Bipul Rakshit</div>
<div>Look this：<a href="http://www.democritos.it/pipermail/pw_forum/2005-December/003365.html">http://www.democritos.it/pipermail/pw_forum/2005-December/003365.html</a></div>
<div>On Monday 28 November 2005 09:24, W. YU wrote:<br> </div>
<div>Paolo said:"<br><em>of course it is. Not all functionals are implemented, though,<br>but the most important are this is for the LDA part-only. </em></div>
<div><em>You can combine these with various gradient corrections. </em></div>
<div><em>Several popular gradient-corrected functionals are available </em></div>
<div><em>(Becke86-Perdew88, Perdew-Wang 91, PBE). </em></div>
<div><em>BLYP with spin polarization is also implemented in 3.0"</em><br><br>><i> By the way, I couldn't find this source file in espresso-3.0. <br></i>><i> Where has it gone? <br></i><br>part in Modules/functionals.f90, part in flib/functionals.f90,<br>
flib/lsda_functionals.f90, flib/more_functionals.f90 .<br><br>Paolo<br> </div>
<div> </div>
<div><span class="gmail_quote">On 8/5/09, <b class="gmail_sendername">Bipul Rakshit</b> <<a onclick="return top.js.OpenExtLink(window,event,this)" href="mailto:bipulrr@gmail.com" target="_blank">bipulrr@gmail.com</a>> wrote:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Dear PWSCF users,<br>Can we use nspin=2 for GGA type PP??<br>Because in the manual it is written that,<br>
nspin = 2 : spin-polarized calculation, <b style="COLOR: rgb(255,0,0)">LSDA</b><br clear="all"><span><br>-- <br>Dr. Bipul Rakshit<br>Research Associate,<br>S N Bose Centre for Basic Sciences,<br>Salt Lake,<br>Kolkata 700 098<br>
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<br>-- <br>____________________________________<br>Hui Wang<br>School of physics, Nankai University, Tianjin, China