<html>
<head>
<meta content="text/html; charset=windows-1252"
http-equiv="Content-Type">
</head>
<body text="#000000" bgcolor="#FFFFFF">
<div class="moz-cite-prefix">Dear Reza,<br>
the integrated density is computed in many places giving the
right result.<br>
check your code with some of these places. for instance when
Hartree potential is computed in PW/src/v_of_rho.f90<br>
<br>
stefano<br>
<br>
On 26/05/2016 21:56, reza vatan wrote:<br>
</div>
<blockquote
cite="mid:CA+GC1ES+j2H6VzuQERHaSQ151SoWogn-DcBNN2=3QF79biKrBw@mail.gmail.com"
type="cite">
<div dir="ltr">
<div>
<div>
<div>Dear Paolo and Stefano,<br>
<br>
</div>
Thank you so much for your reply. <br>
Both ways give me the same values but still incorrect value
which is 8 electron per unit cell however I have only 2
electron per unit cell. Is it possible that QE is giving me
charge density in a unit different than e/bhor^3 unit?<br>
<br>
Paolo! I only have one hydrogen molecule per unit cell.
Following is my input file:<br>
<br>
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~<br>
&control<br>
prefix='h2-scf',<br>
pseudo_dir='./'<br>
outdir = './',<br>
wf_collect=.true.,<br>
verbosity ='high',<br>
/<br>
&system <br>
ibrav = 6, celldm(1) =20.37, celldm(3) =1.0, nat =2,
ntyp=1,<br>
ecutwfc = 12.0,<br>
ecutrho = 100,<br>
nbnd=10,<br>
degauss = 0.05D0,<br>
occupations = "fixed",<br>
smearing = "methfessel-paxton", <br>
force_symmorphic= .true.<br>
/<br>
&electrons<br>
/<br>
ATOMIC_SPECIES<br>
H 1.01 Si.blyp-hgh.UPF<br>
ATOMIC_POSITIONS (angstrom)<br>
H 0.099985299 0.099985299 0.077144425<br>
H 0.100014701 0.100014701 0.862855575<br>
K_POINTS {automatic}<br>
4 4 4 0 0 0<br>
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~<br>
<br>
</div>
Best,<br>
</div>
Reza<br>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Wed, May 25, 2016 at 10:40 PM,
Stefano de Gironcoli <span dir="ltr"><<a
moz-do-not-send="true" href="mailto:degironc@sissa.it"
target="_blank"><a class="moz-txt-link-abbreviated" href="mailto:degironc@sissa.it">degironc@sissa.it</a></a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Reza
Vatan,<br>
In order to canculate the total charge you should sum
the density on all point and multiply the result by the
volume element. That is multiply by 20.37^3 and divide by
45^3 or 72^3 depending on the grid used.<br>
Which gives 8 in both cases<br>
<br>
Di you place 4 molecules in the unit cell ?<br>
<br>
stefano<br>
(sent from my phone)<br>
<div class="HOEnZb">
<div class="h5"><br>
> On 26 May 2016, at 01:44, reza vatan <<a
moz-do-not-send="true"
href="mailto:rezavatan64@gmail.com"><a class="moz-txt-link-abbreviated" href="mailto:rezavatan64@gmail.com">rezavatan64@gmail.com</a></a>>
wrote:<br>
><br>
> Dear all,<br>
><br>
> I have one hydrogen molecule in a unit cell
repeating in 3D space in such a way non of the hydrogen
molecules can't see each other. I'm trying to calculate
the "electron (pseudo-)charge density" in the entire
unit cell using pp.x. The problem is that when I add the
charge density of all meshes to get the total charge
density of the entire unit cell I get different values
depends on the used grid. For instance, when I use
45x45x45 grid I get 86.25 for charge density, but when I
use 72x72x72 I get 353.26.<br>
><br>
> However, since my unit cell size is
20.37x20.37x20.37 bhor^3 and I have 2 electrons in the
unit cell, I think I should get
2/(20.37x20.37x20.37)=0.000236623. Does any one know why
I'm not getting this number?<br>
><br>
> Thanks in advances,<br>
><br>
> Best,<br>
> Reza Vatan,<br>
> Electrical Engineering Department,<br>
> Arizona State University.<br>
</div>
</div>
<div class="HOEnZb">
<div class="h5">>
_______________________________________________<br>
> Pw_forum mailing list<br>
> <a moz-do-not-send="true"
href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a moz-do-not-send="true"
href="http://pwscf.org/mailman/listinfo/pw_forum"
rel="noreferrer" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
<br>
<br>
_______________________________________________<br>
Pw_forum mailing list<br>
<a moz-do-not-send="true"
href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a moz-do-not-send="true"
href="http://pwscf.org/mailman/listinfo/pw_forum"
rel="noreferrer" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
</div>
</div>
</blockquote>
</div>
<br>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
Pw_forum mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>
<a class="moz-txt-link-freetext" href="http://pwscf.org/mailman/listinfo/pw_forum">http://pwscf.org/mailman/listinfo/pw_forum</a></pre>
</blockquote>
<br>
</body>
</html>