<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:14pt">Hi,<br><br>I think you should increase number of k-point in nscf file for accuracte calculation of density of state , <br><div><span><br></span></div><div style="display: block;" class="yahoo_quoted"> <br> <br> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 14pt;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 12pt;"> <div dir="ltr"> <font face="Arial" size="2"> On Thursday, October 31, 2013 3:08 AM, Giuseppe Mattioli <giuseppe.mattioli@ism.cnr.it> wrote:<br> </font> </div> <div class="y_msg_container"><br clear="none">Dear ehsan targholi<br clear="none"><br clear="none">If you do not compute unoccupied states in your nscf calculation (either by
explicitly set the nband value, or by using occupation='smearing'), they <br clear="none">will not magically appear in the subsequently calculated DOS. If you have computed the unoccupied states instead, you have legitimate reasons to <br clear="none">complain...<br clear="none"><br clear="none">HTH<br clear="none"><br clear="none">Giuseppe<br clear="none"><br clear="none">P.S. Please, add always somewhere in your posts your scientific affiliation.<br clear="none"><br clear="none">On Thursday 31 October 2013 10:17:37 ehsan targholi wrote:<br clear="none">> hi<br clear="none">> i calculate dos of graphene. but the result of it not coincident with<br clear="none">> reference . my input for dos calculation is:<br clear="none">> <br clear="none">> &dos<br clear="none">> prefix='gs24'<br clear="none">> outdir='/home/ehsan/espresso-5.0/tmp/'<br clear="none">> fildos='gs24.dos',<br clear="none">>
Emin=-25.0, Emax=25.0, DeltaE=0.1<br clear="none">> /<br clear="none">> <br clear="none">> <br clear="none">> and result is attached. so as you see in the attached picture, the positive<br clear="none">> region of my calculation have not any peak but the reference of graphene<br clear="none">> dos have peak. pleas guide me<br clear="none">> <br clear="none">> have a good day<br clear="none">> ehsan targholi<br clear="none"><br clear="none"><br clear="none">********************************************************<br clear="none">- Article premier - Les hommes naissent et demeurent<br clear="none">libres et ègaux en droits. Les distinctions sociales<br clear="none">ne peuvent être fondèes que sur l'utilitè commune<br clear="none">- Article 2 - Le but de toute association politique<br clear="none">est la conservation des droits naturels et <br clear="none">imprescriptibles de l'homme. Ces droits sont la libertè,<br
clear="none">la propriètè, la sùretè et la rèsistance à l'oppression.<br clear="none">********************************************************<br clear="none"><br clear="none"> Giuseppe Mattioli <br clear="none"> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA <br clear="none"> v. Salaria Km 29,300 - C.P. 10 <br clear="none"> I 00015 - Monterotondo Stazione (RM) <br clear="none"> Tel + 39 06 90672836 - Fax +39 06 90672316 <br clear="none"> E-mail: <<a shape="rect" ymailto="mailto:giuseppe.mattioli@ism.cnr.it" href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br clear="none"> ResearcherID: F-6308-2012<div class="yqt5208076114" id="yqtfd18788"><br clear="none"><br
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