<div dir="ltr"><div>Dear JinLuo<br><br>Thanks for the reply !<br><br>I have tested, the DISENTANGLE part converged very well, however, the WANNIERISE part cannot converge....<br><br><br> 2000 -0.225E-01 6.7455453610 1839.0573668511 444.86 <-- CONV<br>
O_D= <span class="skype_c2c_print_container">1587.0876785</span><span class="skype_c2c_container" dir="ltr" tabindex="-1" onmouseover="SkypeClick2Call.MenuInjectionHandler.showMenu(this, event)" onmouseout="SkypeClick2Call.MenuInjectionHandler.hideMenu(event)"><span class="skype_c2c_highlighting_inactive_common" dir="ltr"><span class="skype_c2c_textarea_span"><img class="skype_c2c_logo_img" src="resource://skype_ff_extension-at-jetpack/skype_ff_extension/data/call_skype_logo.png"><span class="skype_c2c_text_span">1587.0876785</span><span class="skype_c2c_free_text_span"></span></span></span></span> O_OD= 176.1668017 O_TOT= 1839.0573669 <-- SPRD<br>
Delta: O_D= -<span class="skype_c2c_print_container">0.2877905</span><span class="skype_c2c_container" dir="ltr" tabindex="-1" onmouseover="SkypeClick2Call.MenuInjectionHandler.showMenu(this, event)" onmouseout="SkypeClick2Call.MenuInjectionHandler.hideMenu(event)"><span class="skype_c2c_highlighting_inactive_common" dir="ltr"><span class="skype_c2c_textarea_span"><img class="skype_c2c_logo_img" src="resource://skype_ff_extension-at-jetpack/skype_ff_extension/data/call_skype_logo.png"><span class="skype_c2c_text_span">0.2877905</span><span class="skype_c2c_free_text_span"></span></span></span></span>E-01 O_OD= 0.6316350E-02 O_TOT= -0.2246270E-01 <-- DLTA<br>
<br><br></div>can you provide any suggestion?<br><br>Thanks very much !<br><br><br><div><div><br></div><div onmouseout="SkypeClick2Call.MenuInjectionHandler.hideMenu(event)" onmouseover="SkypeClick2Call.MenuInjectionHandler.showMenu(this, event)" style id="skype_c2c_menu_container" class="skype_c2c_menu_container">
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</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">2014-03-27 20:38 GMT+08:00 JinLuo Cheng <span dir="ltr"><<a href="mailto:jinluocheng.phys@gmail.com" target="_blank">jinluocheng.phys@gmail.com</a>></span>:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div text="#000000" bgcolor="#FFFFFF">
<div>Dear Xi,<br>
I think the begin projection for highest 6 valence bands
and lowest 5 conduction bands maybe taken as<br>
Mo:l=2 for d orbits<br>
S : l=1 for p orbits.<br>
There are totally 11 orbits. I did this in abinit, the wannier
functions obtained look good.<br>
<br>
Best,<br>
JinLuo<br>
<pre cols="72">-----------------------------------------------------------
JinLuo Cheng
B-Phot, Floor 9, Building F Pleinlaan 2, 1050 Elsene, Belgium
Email: <a href="mailto:jinluocheng.phys@gmail.com" target="_blank">jinluocheng.phys@gmail.com</a>, <a href="mailto:jcheng@b-phot.org" target="_blank">jcheng@b-phot.org</a>
-----------------------------------------------------------</pre><div><div class="h5">
On 2014年03月27日 13:10, Xi Zhu wrote:<br>
</div></div></div>
<blockquote type="cite"><div><div class="h5">
<div dir="ltr">Dear Member;<br>
<br>
Could anyone give some suggestion on how to choose the "begin
projection" part in MoS2 single layer?<br>
<br>
Thanks !
<div>
<div><img src="https://mail.google.com/mail/u/0/images/cleardot.gif"><br>
<br>
</div>
<div>XI<br>
</div>
</div>
</div>
<br>
<fieldset></fieldset>
<br>
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