<html>
<head>
<meta http-equiv="content-type" content="text/html; charset=utf-8">
</head>
<body bgcolor="#FFFFFF" text="#000000">
<small>Dear PWSCF users,
</small>
<div class=""><small><br class="">
</small></div>
<small>
</small>
<div class=""><small>I would like to write a script in order to
manipulate cube files that are output in quantum espresso.
However, although I find general information about how cube
files are ordered,(<a
href="http://paulbourke.net/dataformats/cube/" class="">http://paulbourke.net/dataformats/cube/</a>),
but there is not much information about the unit of electron
charges on each grid point for volumetric density. Normally,
when I sum all the charge density values on grid points in a
loop, multiply with volume and divide by number of grid points I
should have the total number of electrons in the system, but it
is not working out for me. I would be happy if someone provide
some information or documentation which tells how to correctly
integrate over volumetric density in cube files to find total
number of electrons. </small></div>
<small>
</small>
<div class=""><small><br class="">
</small></div>
<small>
</small>
<div class=""><small>Thanks,</small></div>
<small>
</small>
<div class=""><small>Kayahan </small></div>
<small>
<br class="">
<br class="">
</small>
<div class=""><small>Saritas Kayahan</small></div>
<small>
</small>
<div class=""><small>PhD Student</small></div>
<small>
</small>
<div class=""><small>MIT</small></div>
<small>
</small>
<div class=""><small>Grossman Group</small></div>
<small>
</small>
<div class=""><small>Office: 13-4069</small></div>
<small>
</small>
<div class=""><small>Office: +1-617-258-8741</small></div>
<small>
</small>
<div class=""><small>Email: <a href="mailto:kayahan@mit.edu"
class="">kayahan@mit.edu</a></small></div>
</body>
</html>