<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; color: rgb(0, 0, 0); font-size: 14px; font-family: Calibri, sans-serif; "><div>Hi Heather,</div><div><br></div><div>Thanks for clarification. Yes, I added some missing species that I need. Since it was accidentally that those transition metals with configuration d^1 ( and La, Ac) are missing from the list, I am not sure if there is some reason, so I asked for to verify.</div><div><br></div><div>Trinh </div><div><br></div><span id="OLK_SRC_BODY_SECTION"><div style="font-family:Calibri; font-size:11pt; text-align:left; color:black; BORDER-BOTTOM: medium none; BORDER-LEFT: medium none; PADDING-BOTTOM: 0in; PADDING-LEFT: 0in; PADDING-RIGHT: 0in; BORDER-TOP: #b5c4df 1pt solid; BORDER-RIGHT: medium none; PADDING-TOP: 3pt"><span style="font-weight:bold">From: </span> Heather Kulik <<a href="mailto:heatherjkulik@gmail.com">heatherjkulik@gmail.com</a>><br><span style="font-weight:bold">Reply-To: </span> PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br><span style="font-weight:bold">Date: </span> Mon, 10 Oct 2011 14:10:25 -0700<br><span style="font-weight:bold">To: </span> PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br><span style="font-weight:bold">Subject: </span> Re: [Pw_forum] species list in "set_hubbard_l.f90" and "tabd.f90"<br></div><div><br></div><div>Hi Trinh,</div><div><br></div><div>I think the list of elements in tabd and set_hubbard_l are not meant to be complete. Matteo and others who update the code tend to omit the nearly full and nearly empty d^x and f^x elements and they tend to not have lanthanides/actinides.</div><div><br></div><div>It's straightforward to modify those files yourself and add more elements. It's an inconvenience, but I don't think the absence of La from the two Hubbard files is particularly intentional.</div><div><br></div><div>Heather</div><br><div class="gmail_quote">On Sun, Oct 9, 2011 at 5:07 PM, Vo, Trinh (388C) <span dir="ltr"><<a href="mailto:Trinh.Vo@jpl.nasa.gov">Trinh.Vo@jpl.nasa.gov</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><div style="word-wrap:break-word;color:rgb(0, 0, 0);font-size:14px;font-family:Calibri, sans-serif"><div>Dear AlL,</div><div><br></div><div>I checked the list of species in 2 files "set_hubbard_l.f90" and "tabd.f90." The list does not contain transition atoms and La with configuration of d^1. Is there any reason why those species are not included?</div><div><br></div><div>Thank you,</div><div><br></div><div>Trinh Vo</div><div><br></div><div>Computing group</div><div>JPL/CalTech </div><div><br></div></div><br>_______________________________________________<br>
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