<DIV>Dear all </DIV>

<DIV>I am very sorry that my post turn up error as to the&nbsp;same&nbsp;email send many times.</DIV>

<DIV>&nbsp;</DIV>

<DIV><BR>--<BR>

<DIV>Best regards</DIV>

<DIV>&nbsp;</DIV>

<DIV>Q.J.Wang</DIV>

<DIV>&nbsp;</DIV>

<DIV>XiangTan University </DIV></DIV><BR><PRE>在2009-12-07&nbsp;15:56:58，pw_forum-request@pwscf.org&nbsp;写道：

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&gt;than&nbsp;"Re:&nbsp;Contents&nbsp;of&nbsp;Pw_forum&nbsp;digest..."

&gt;

&gt;

&gt;Today's&nbsp;Topics:

&gt;

&gt;&nbsp;&nbsp;&nbsp;1.&nbsp;Re:&nbsp;forces_bp_efield.f90&nbsp;(Stefano&nbsp;Baroni)

&gt;

&gt;

&gt;----------------------------------------------------------------------

&gt;

&gt;Message:&nbsp;1

&gt;Date:&nbsp;Mon,&nbsp;7&nbsp;Dec&nbsp;2009&nbsp;08:13:54&nbsp;+0100

&gt;From:&nbsp;Stefano&nbsp;Baroni&nbsp;&lt;baroni@sissa.it&gt;

&gt;Subject:&nbsp;Re:&nbsp;[Pw_forum]&nbsp;forces_bp_efield.f90

&gt;To:&nbsp;PWSCF&nbsp;Forum&nbsp;&lt;pw_forum@pwscf.org&gt;

&gt;Message-ID:&nbsp;&lt;38146C8F-82BD-4A15-9405-B292E77E9F67@sissa.it&gt;

&gt;Content-Type:&nbsp;text/plain;&nbsp;charset="iso-8859-1"

&gt;

&gt;Dear&nbsp;Q.J.&nbsp;Wang,

&gt;

&gt;please,&nbsp;consider&nbsp;that&nbsp;the&nbsp;probability&nbsp;of&nbsp;getting&nbsp;a&nbsp;polite&nbsp;and&nbsp;informative&nbsp;answer&nbsp;to&nbsp;your&nbsp;posts&nbsp;is&nbsp;fairly&nbsp;independent&nbsp;of&nbsp;the&nbsp;number&nbsp;of&nbsp;times&nbsp;you&nbsp;send&nbsp;your&nbsp;post.&nbsp;It&nbsp;is&nbsp;my&nbsp;past&nbsp;experience&nbsp;that&nbsp;the&nbsp;probability&nbsp;of&nbsp;receiving&nbsp;a&nbsp;rude&nbsp;and&nbsp;uninformative&nbsp;answer,&nbsp;instead,&nbsp;increases&nbsp;exponentially&nbsp;with&nbsp;the&nbsp;number&nbsp;of&nbsp;posts.&nbsp;The&nbsp;larger&nbsp;the&nbsp;number,&nbsp;the&nbsp;higher&nbsp;the&nbsp;chance,&nbsp;the&nbsp;ruder&nbsp;and&nbsp;less&nbsp;informative&nbsp;the&nbsp;answer.

&gt;

&gt;This&nbsp;being&nbsp;said,&nbsp;here&nbsp;is&nbsp;the&nbsp;answer.&nbsp;Hope&nbsp;it&nbsp;is&nbsp;polite&nbsp;enough,&nbsp;even&nbsp;though&nbsp;it&nbsp;may&nbsp;be&nbsp;not&nbsp;too&nbsp;informative.

&gt;

&gt;I&nbsp;do&nbsp;not&nbsp;know&nbsp;what&nbsp;"forces_bp_efield"&nbsp;does.&nbsp;If,&nbsp;as&nbsp;it&nbsp;seems,&nbsp;it&nbsp;deals&nbsp;with&nbsp;an&nbsp;applied&nbsp;electric&nbsp;field,&nbsp;it&nbsp;seems&nbsp;natural&nbsp;to&nbsp;me&nbsp;that&nbsp;it&nbsp;only&nbsp;works&nbsp;(it&nbsp;should&nbsp;only&nbsp;be&nbsp;used)&nbsp;for&nbsp;insulators.&nbsp;In&nbsp;a&nbsp;metal&nbsp;an&nbsp;applied&nbsp;electric&nbsp;field&nbsp;is&nbsp;completely&nbsp;screened&nbsp;by&nbsp;conduction&nbsp;electrons.

&gt;

&gt;Stefano

&gt;

&gt;On&nbsp;Dec&nbsp;7,&nbsp;2009,&nbsp;at&nbsp;2:28&nbsp;AM,&nbsp;Q.J.Wang&nbsp;wrote:

&gt;

&gt;&gt;&nbsp;Dear&nbsp;all

&gt;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;In&nbsp;the&nbsp;forces_bp_efield.f90,one&nbsp;part&nbsp;of&nbsp;code&nbsp;is&nbsp;as&nbsp;following:

&gt;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;!&nbsp;&nbsp;---&nbsp;Check&nbsp;that&nbsp;we&nbsp;are&nbsp;working&nbsp;with&nbsp;an&nbsp;insulator&nbsp;with&nbsp;no&nbsp;empty&nbsp;bands&nbsp;---

&gt;&gt;&nbsp;&nbsp;&nbsp;&nbsp;IF&nbsp;((degauss&nbsp;&gt;&nbsp;0.01d0)&nbsp;.OR.&nbsp;(nbnd&nbsp;/=&nbsp;nelec/2))&nbsp;&amp;

&gt;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;WRITE&nbsp;(stdout,*)&nbsp;'PAY&nbsp;ATTENTION:&nbsp;EL&nbsp;FIELD&nbsp;AND&nbsp;OCCUPATIONS'

&gt;&gt;&nbsp;So&nbsp;I&nbsp;want&nbsp;to&nbsp;know&nbsp;the&nbsp;forces_bp_efield.f90&nbsp;only&nbsp;fit&nbsp;to&nbsp;insulator&nbsp;?&nbsp;If&nbsp;my&nbsp;system&nbsp;is&nbsp;half&nbsp;metallic&nbsp;,can&nbsp;I&nbsp;use&nbsp;this&nbsp;code&nbsp;to&nbsp;relax&nbsp;?&nbsp;If&nbsp;my&nbsp;system&nbsp;have&nbsp;odd&nbsp;electrons&nbsp;,how&nbsp;to&nbsp;set&nbsp;it&nbsp;?

&gt;&gt;&nbsp;

&gt;&gt;&nbsp;

&gt;&gt;&nbsp;

&gt;&gt;&nbsp;--

&gt;&gt;&nbsp;Best&nbsp;regards

&gt;&gt;&nbsp;&nbsp;

&gt;&gt;&nbsp;Q.J.Wang

&gt;&gt;&nbsp;&nbsp;

&gt;&gt;&nbsp;XiangTan&nbsp;University

&gt;&gt;&nbsp;&nbsp;

&gt;&gt;&nbsp;_______________________________________________

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&gt;

&gt;---

&gt;Stefano&nbsp;Baroni&nbsp;-&nbsp;SISSA&nbsp;&nbsp;&amp;&nbsp;&nbsp;DEMOCRITOS&nbsp;National&nbsp;Simulation&nbsp;Center&nbsp;-&nbsp;Trieste

&gt;http://stefano.baroni.me&nbsp;[+39]&nbsp;040&nbsp;3787&nbsp;406&nbsp;(tel)&nbsp;-528&nbsp;(fax)&nbsp;/&nbsp;stefanobaroni&nbsp;(skype)

&gt;

&gt;La&nbsp;morale&nbsp;est&nbsp;une&nbsp;logique&nbsp;de&nbsp;l'action&nbsp;comme&nbsp;la&nbsp;logique&nbsp;est&nbsp;une&nbsp;morale&nbsp;de&nbsp;la&nbsp;pens?e&nbsp;-&nbsp;Jean&nbsp;Piaget

&gt;

&gt;Please,&nbsp;if&nbsp;possible,&nbsp;don't&nbsp;&nbsp;send&nbsp;me&nbsp;MS&nbsp;Word&nbsp;or&nbsp;PowerPoint&nbsp;attachments

&gt;Why?&nbsp;See:&nbsp;&nbsp;http://www.gnu.org/philosophy/no-word-attachments.html

&gt;

&gt;

&gt;

&gt;

&gt;

&gt;

&gt;

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&gt;

&gt;------------------------------

&gt;

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&gt;End&nbsp;of&nbsp;Pw_forum&nbsp;Digest,&nbsp;Vol&nbsp;30,&nbsp;Issue&nbsp;15

&gt;****************************************

</PRE>