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<div class="moz-cite-prefix">Dear Xi,<br>
<br>
Yes, Aron is right. It should be 7 highest valence bands and 4
lowest conduction bands. His suggestions are very likely the
reason why you got those big spreads after 2000 steps (usually my
max iter step is set as 200). <br>
<br>
Beside, if you are also using ABINIT, you need to turn on the
option <br>
w90iniprj 2<br>
and also turn on the guild centre option in Wannier90 : <br>
guiding_centres = TRUE<br>
to use the beginning projection.<br>
<br>
Best,<br>
JinLuo<br>
<pre class="moz-signature" cols="72">-----------------------------------------------------------
JinLuo Cheng
B-Phot, Floor 9, Building F Pleinlaan 2, 1050 Elsene, Belgium
Email: <a class="moz-txt-link-abbreviated" href="mailto:jinluocheng.phys@gmail.com">jinluocheng.phys@gmail.com</a>, <a class="moz-txt-link-abbreviated" href="mailto:jcheng@b-phot.org">jcheng@b-phot.org</a>
-----------------------------------------------------------</pre>
On 2014年03月28日 13:28, Aron Szabo wrote:<br>
</div>
<blockquote cite="mid:53356AD6.1030407@iis.ee.ethz.ch" type="cite">
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<div class="moz-cite-prefix">Dear Xi,<br>
<br>
If you use only the 7 highest valence bands, and 4 lowest
conduction bands (by setting the exclude_bands option), then you
don't need to do the disentangle part at all, because they are
separated from the higher and lower bands. Check the band
structure you got from your DFT calculation, to see if it looks
correct, and set either the bands you want to use, or the energy
window accordingly. You are probably using different bands now.
Also, make sure that the wavefunction you are using was fully
converged when creating the projections and overlaps. If
everything goes fine, with the Mo:d and S:p initial projections
all the 11 spreads should be around 1-2 Ang^2 even after the
first step.<br>
<br>
Best,<br>
Aron Szabo<br>
<br>
(PhD student at IIS, ETH Zurich)<br>
<br>
On 03/28/2014 12:31 PM, Xi Zhu wrote:<br>
</div>
<blockquote
cite="mid:CACVXpU+6utE1dNdn5oe1tfLCDFbysMR7b96yxUon=pBUC9a3SA@mail.gmail.com"
type="cite">
<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
moz-do-not-send="true" 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
moz-do-not-send="true" 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>
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<br>
<div class="gmail_quote">2014-03-27 20:38 GMT+08:00 JinLuo
Cheng <span dir="ltr"><<a moz-do-not-send="true"
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 moz-do-not-send="true" href="mailto:jinluocheng.phys@gmail.com" target="_blank">jinluocheng.phys@gmail.com</a>, <a moz-do-not-send="true" 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 moz-do-not-send="true"
src="https://mail.google.com/mail/u/0/images/cleardot.gif"><br>
<br>
</div>
<div>XI<br>
</div>
</div>
</div>
<br>
<fieldset></fieldset>
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