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<DIV>Thanks Filipe. It seems that 2D plotting for xcrysden requires to define a
3D region anyway. It worked when I did that.</DIV>
<DIV> </DIV>
<DIV>Regards</DIV>
<DIV> </DIV>
<DIV>Juanjo</DIV>
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<DIV style="font-color: black"><B>From:</B> <A title=flima@if.usp.br
href="mailto:flima@if.usp.br">Filipe Camargo Dalmatti Alves Lima</A> </DIV>
<DIV><B>Sent:</B> Thursday, April 10, 2014 2:49 PM</DIV>
<DIV><B>To:</B> <A title=pw_forum@pwscf.org
href="mailto:pw_forum@pwscf.org">PWSCF Forum</A> </DIV>
<DIV><B>Subject:</B> Re: [Pw_forum] pp.x with gamma-only
calculations</DIV></DIV></DIV>
<DIV> </DIV></DIV>
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<DIV dir=ltr>Have you tried to run a NSCF (this calculations uses the restart
wavefunction you made previously with the SCF) calculation with the K-point you
want to plot?
<DIV> </DIV>
<DIV>Usually this is the method I use to plot charge density.</DIV>
<DIV> </DIV>
<DIV>Run SCF with a M.H. grid good enough to ensure that my result is
reliable.</DIV>
<DIV> </DIV>
<DIV>Run a NSCF with specific K-points I want to plot the charge density. (Since
Monkhorst grid does not always include the k-points I want to analyze)</DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV>I hope it will help you</DIV>
<DIV> </DIV>
<DIV>Regards,</DIV>
<DIV> </DIV>
<DIV>Filipe</DIV>
<DIV> </DIV>
<DIV>
<DIV> </DIV></DIV></DIV>
<DIV class=gmail_extra><BR><BR>
<DIV class=gmail_quote>On Thu, Apr 10, 2014 at 9:19 AM, Juan J. Meléndez <SPAN
dir=ltr><<A href="mailto:melendez@unex.es"
target=_blank>melendez@unex.es</A>></SPAN> wrote:<BR>
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style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">
<DIV dir=ltr>
<DIV dir=ltr>
<DIV style="FONT-SIZE: 12pt; FONT-FAMILY: 'Calibri'">
<DIV>Dear all:</DIV>
<DIV> </DIV>
<DIV>I want to get the charge density for a defective supercell, and it seems
to me that pp.x does not implement any “gamma-only” tricks. Is this right? If
so, is there any way to overcome this (without recalculating, of
course)?</DIV>
<DIV> </DIV>
<DIV>Thanks in advance</DIV>
<DIV> </DIV>
<DIV>Juanjo</DIV>
<DIV> </DIV>
<DIV style="FONT-SIZE: 12pt; FONT-FAMILY: 'Calibri'">Juan J. Meléndez
<BR>Associate Professor<BR>Department of Physics · University of
Extremadura<BR>Avda. de Elvas, s/n 06006 Badajoz (Spain)<BR>Phone: +34 924 28
96 55<BR>Fax: <A href="tel:%2B34%20924%2028%2096%2051" target=_blank
value="+34924289651">+34 924 28 96 51</A><BR>Email: <A
href="mailto:melendez@unex.es" target=_blank>melendez@unex.es</A><BR>Web: <A
href="http://materiales.unex.es/miembros/personal/jj-melendez/Index.html"
target=_blank>http://materiales.unex.es/miembros/personal/jj-melendez/Index.html</A></DIV></DIV></DIV><BR><BR>
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<DIV> </DIV>-- <BR>
<DIV dir=ltr>_________________________________________<BR>Filipe Camargo
Dalmatti Alves Lima<BR>PhD Student<BR>University of São Paulo, Physics
Institute, Materials Physics Department, Nanomol Group,
Brazil.<BR>Phones: (11) 3091-6881
(USP)<BR>
(11) 97408-2755 (Vivo)<BR></DIV></DIV>
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