<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Hi Ali<div><br></div><div>mixing in G-space and smearing wrk with GAPW and with XAS since quite a while</div><div>regards</div><div>marcella</div><div><br><div>
<span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><span class="Apple-style-span" style="border-collapse: separate; font-variant: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div>--------------------------------------------------------------<br>Marcella Iannuzzi Phone : ++41 44 635 4479<br>Physical Chemistry Institute FAX : ++41 44 635 6838<br>University of Zurich E-mail: <font class="Apple-style-span" color="#103ffb"><u>marcella<a href="mailto:hut...@pci.uzh.ch">@pci.uzh.ch</a></u></font><br>Winterthurerstrasse 190<br>CH-8057 Zurich, Switzerland<br>---------------------------------------------------------------</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-weight: normal; font-style: normal; "><br></div></div></span><br class="Apple-interchange-newline"></span><br class="Apple-interchange-newline">
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<br><div><div>On Aug 6, 2013, at 3:05 PM, Ali Akbari wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite">Hi Marcella, <div><br></div><div>It has been a quite while since this post was written. However, it seems to me that it's not yet </div><div>implemented completely (for Kerker it works). I was especially interested in Pulay mixing. Is there</div><div>any way to use it in XAS (of course with GAPW approach)? </div><div><br></div><div>Many thanks,</div><div>Ali</div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br><br>On Thursday, 28 January 2010 15:21:49 UTC+2, marci wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi,<p>At the moment only the direct mixing is possible with XAS<br>calculations,<br>g-space mixing in combination with GAPW calculations need some<br>additional changes that are not implemented yet.<br>The plan is to have this extension relatively soon.<br>kind regards<br>Marcella</p><div><br class="webkit-block-placeholder"></div><p><br>On Jan 28, 2:08 pm, zh <<a>vale...@gmail.com</a>> wrote:<br>> 1). In the manual of cp2k, it mentions that there are a couple of<br>> optional charge mixing methods for the XAS calculations. However, from<br>> the source code,i.e., xas_tp_scf.F, it is found that only the<br>> "DIRECT_P_MIXING" is indeed supported, as shown in followings<br>> ....<br>> 421 IF (scf_env%mixing_method.EQ.<wbr>direct_mixing_nr) THEN<br>> 422 CALL scf_env_density_mixing(scf_<wbr>env%p_mix_new,&<br>> 423 scf_env,scf_env%iter_delta,&<br>> 424 qs_env=qs_env,diis=diis_step, error=error)<br>> 425 ENDIF<br>> ........<br>><br>> Once the other mixing method (e.g., BROYDEN_MIXING, PULAY_MIXING) is<br>> chosen in the self-consistent calculation of the ground state, the<br>> self-consistent calculation for the excited state (e.g., DSCF, TP_HH<br>> calculations) will stop in the first iteration step. This is observed<br>> in my test calculations. I want to confirm whether the above thing is<br>> true or not.<br>><br>> 2). If it is true, i.e., only the "DIRECT_P_MIXING" is indeed<br>> supported for the self-consistent calculation of excited state for XAS<br>> spectrum, how can we modify the source code to enable other mixing<br>> methods for XAS calculations? Is it easy do such thing? Actually,<br>> these charge mixing methods are already implemented in<br>> "qs_gspace_mixing.F". Wish someone give me some hints.<br></p><div><br class="webkit-block-placeholder"></div><div><br class="webkit-block-placeholder"></div></blockquote></div><div><br class="webkit-block-placeholder"></div>
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