<div dir="ltr">my problem is solve<div>thanks </div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Thu, Dec 19, 2013 at 12:26 AM, ehsan targholi <span dir="ltr"><<a href="mailto:targholi@gmail.com" target="_blank">targholi@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">dear Duy Le<div>thanks for your reply</div><div>my k-point is high.</div><div>did you mean i change the value of degauss. ?</div>
<div>my input for nscf is :</div><div><br></div><div><div>&control</div><div>
title = 'errorsakht'</div>
<div> calculation = 'nscf'</div><div> restart_mode = 'from_scratch'</div><div> prefix = '1'</div><div> pseudo_dir = '/home/ehsan/espresso/upf_files/',</div><div> outdir = '/home/ehsan/espresso/tmp/'</div>
<div>/</div><div>&system</div><div> ibrav=0</div><div> nat=2</div><div> ntyp=1</div><div> occupations='smearing'</div><div> smearing='fermi-dirac'</div><div> degauss=0.05D0</div><div> ecutwfc=40</div>
<div> ecutrho=400</div><div>/</div><div>&electrons</div><div> diagonalization='cg'</div><div> mixing_beta=0.4</div><div> conv_thr = 1.0e-6</div><div>/</div><div>&IONS</div><div>/</div><div>CELL_PARAMETERS {angstrom}</div>
<div> 2.45951215 0.00000000 0.00000000</div><div> 1.22975607 2.13000000 0.00000000</div><div> 0.00000000 0.00000000 10.00000000</div><div>ATOMIC_SPECIES</div><div> C 12.011 C.pbe-van_bm.UPF</div><div>ATOMIC_POSITIONS {angstrom}</div>
<div> C 3.07439018 1.77500000 0.00000000</div><div> C 0.61487804 0.35500000 0.00000000</div><div>K_POINTS {automatic}</div><div> 48 48 1 0 0 0</div></div><div><div class="h5">
<div class="gmail_extra">
<br><br><div class="gmail_quote">On Thu, Dec 19, 2013 at 12:09 AM, Duy Le <span dir="ltr"><<a href="mailto:ttduyle@gmail.com" target="_blank">ttduyle@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
You need increase k-point sampling you can and reduce smearing.<br>
----------------------------------------------------<br>
Duy Le<br>
Postdoctoral Associate<br>
Department of Physics<br>
University of Central Florida.<br>
Website: <a href="http://www.physics.ucf.edu/~dle" target="_blank">http://www.physics.ucf.edu/~dle</a><br>
<div><div><br>
<br>
On Wed, Dec 18, 2013 at 3:26 PM, ehsan targholi <<a href="mailto:targholi@gmail.com" target="_blank">targholi@gmail.com</a>> wrote:<br>
> hi<br>
> Dear all<br>
> i want to calculate DOS for graphene , but my result not compatible with<br>
> reference . the range of -1.5 to 1.5 is important for me . for this range<br>
> the result of reference is lower than of my calculated DOS . the reference<br>
> DOS in zero value of energy is zero but my calculated DOS not zero,please<br>
> help me to solve this problem.<br>
> the image of reference DOS & my cal. DOS is attached.<br>
><br>
><br>
> best regard<br>
> ehsan targholi<br>
> graduate student of chemistry department of iust<br>
><br>
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</blockquote></div><br></div></div></div></div>
</blockquote></div><br></div>