<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
</head>
<body bgcolor="#ffffff" text="#000000">
Dear Forum,<br>
<br>
I tried to use the ph code in order to compute Born effective
charges for a spin-polarized system.<br>
The results I've obtained from the "zue" and the "zeu" methods are
different.<br>
<br>
The values for the Fe atom in one case are positive and in the other
are negative.<br>
I've used the version of the code from the cvs repository<br>
(which was working properly for a non-polarized system.)<br>
<br>
Any suggestion?<br>
Attached the output of the two calculations and of the pwscf run.<br>
<br>
Thank you and best regards,<br>
Davide<br>
<br>
-- <br>
<b>Dott. Davide Sangalli</b> <br>
CNR - IMM, Unità di Agrate Brianza <br>
Laboratorio MDM <br>
Via Olivetti, 2 <br>
20041 Agrate Brianza (MI) <br>
ITALY <br>
<br>
Email: <a moz-do-not-send="true"
href="mailto:davide.sangalli@mdm.imm.cnr.it">davide.sangalli@mdm.imm.cnr.it</a>
<br>
Phone: (+39) 039.603.6383 <br>
Fax: (+39) 039.688.1175 <br>
<br>
Web: <a moz-do-not-send="true" href="http://www.mdm.imm.cnr.it/">http://www.mdm.imm.cnr.it/</a>
<blockquote cite="mid:4D8B709B.3030404@gmail.com" type="cite"> </blockquote>
</body>
</html>