Dear Sir,<div><br></div><div>I write to confirm the apply for join the PW_forum. I am a undergraduate student in China and do some first principle calculation with quantum-espresso, I really want to subscribe the mailing list to post my problems and answer the problems of others. Thanks so much for patience.</div><div><br></div><div>Yours, sincerely</div><div>Chris<br><div></div><br><pre><br>At&nbsp;2011-04-23&nbsp;15:32:18，pw_forum-request@pwscf.org&nbsp;wrote:

&gt;Send&nbsp;Pw_forum&nbsp;mailing&nbsp;list&nbsp;submissions&nbsp;to

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&gt;When&nbsp;replying,&nbsp;please&nbsp;edit&nbsp;your&nbsp;Subject&nbsp;line&nbsp;so&nbsp;it&nbsp;is&nbsp;more&nbsp;specific

&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;why&nbsp;are&nbsp;there&nbsp;two&nbsp;Fermi&nbsp;energies?

&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;(Eduardo&nbsp;Ariel&nbsp;Menendez&nbsp;Proupin)

&gt;&nbsp;&nbsp;&nbsp;2.&nbsp;Doubt&nbsp;in&nbsp;celldm(1)&nbsp;(Padmaja&nbsp;Patnaik)

&gt;&nbsp;&nbsp;&nbsp;3.&nbsp;Re:&nbsp;Doubt&nbsp;in&nbsp;celldm(1)&nbsp;(shu&nbsp;xu)

&gt;&nbsp;&nbsp;&nbsp;4.&nbsp;Charge&nbsp;density&nbsp;inside&nbsp;the&nbsp;core&nbsp;(Baowei&nbsp;Liu)

&gt;

&gt;

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

&gt;

&gt;Message:&nbsp;1

&gt;Date:&nbsp;Fri,&nbsp;22&nbsp;Apr&nbsp;2011&nbsp;11:10:28&nbsp;-0400

&gt;From:&nbsp;Eduardo&nbsp;Ariel&nbsp;Menendez&nbsp;Proupin&nbsp;&lt;eariel99@gmail.com&gt;

&gt;Subject:&nbsp;Re:&nbsp;[Pw_forum]&nbsp;why&nbsp;are&nbsp;there&nbsp;two&nbsp;Fermi&nbsp;energies?

&gt;To:&nbsp;pw_forum@pwscf.org

&gt;Message-ID:&nbsp;&lt;BANLkTimWtmXLNCvh+--kEb77QwQRJScNLg@mail.gmail.com&gt;

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

&gt;

&gt;Alexander

&gt;&gt;Shift&nbsp;in&nbsp;eigenvalues&nbsp;can&nbsp;be&nbsp;seen&nbsp;as&nbsp;produced&nbsp;by&nbsp;external&nbsp;magnetic&nbsp;fiels&nbsp;(a

&gt;&gt;Zeeman&nbsp;term)&nbsp;then&nbsp;the&nbsp;state&nbsp;with&nbsp;two&nbsp;different&nbsp;Fermi&nbsp;energies&nbsp;may&nbsp;be

&gt;thought&nbsp;of&nbsp;a&nbsp;&gt;true&nbsp;ground&nbsp;state&nbsp;with&nbsp;only&nbsp;one&nbsp;Fermi&nbsp;level&nbsp;but&nbsp;in&nbsp;the

&gt;presence&nbsp;of&nbsp;this&nbsp;stabilizing&nbsp;&gt;magnetic&nbsp;field&nbsp;proportional&nbsp;to&nbsp;the&nbsp;difference

&gt;in&nbsp;Fermi&nbsp;energies.

&gt;

&gt;Why&nbsp;not&nbsp;a&nbsp;true&nbsp;ground&nbsp;state&nbsp;with&nbsp;one&nbsp;Fermi&nbsp;level&nbsp;and&nbsp;an&nbsp;external&nbsp;plus&nbsp;an

&gt;internal&nbsp;magnetic&nbsp;field&nbsp;that&nbsp;is&nbsp;due&nbsp;to&nbsp;the&nbsp;spin&nbsp;polarization,&nbsp;causes&nbsp;a&nbsp;shift

&gt;ib&nbsp;the&nbsp;KS&nbsp;energies,&nbsp;and&nbsp;is&nbsp;self&nbsp;adjusted&nbsp;to&nbsp;have&nbsp;&nbsp;thermodynamical

&gt;equilibrium,&nbsp;i.e.,&nbsp;one&nbsp;Fermi&nbsp;level.

&gt;

&gt;Fixing&nbsp;total&nbsp;magnetization&nbsp;would&nbsp;be&nbsp;equivalent&nbsp;to&nbsp;setting&nbsp;and&nbsp;external

&gt;magnetic&nbsp;field,&nbsp;and&nbsp;shifting&nbsp;the&nbsp;eigenvalues&nbsp;would&nbsp;be&nbsp;equivalent&nbsp;to&nbsp;an

&gt;internal&nbsp;magnetic&nbsp;field.

&gt;

&gt;By&nbsp;the&nbsp;way,&nbsp;what&nbsp;are&nbsp;the&nbsp;physical&nbsp;restrictions&nbsp;to&nbsp;the&nbsp;values&nbsp;of

&gt;tot_magnetization&nbsp;?

&gt;In&nbsp;my&nbsp;system,&nbsp;having&nbsp;255&nbsp;electrons,&nbsp;I&nbsp;can&nbsp;fix&nbsp;tehe&nbsp;tot_magnetization&nbsp;&nbsp;to

&gt;0.5,&nbsp;0.7,&nbsp;1,&nbsp;1.2,&nbsp;1.3,&nbsp;3.0

&gt;

&gt;For&nbsp;1.5&nbsp;&lt;=&nbsp;tot_magnetization&lt;2.5&nbsp;I&nbsp;get&nbsp;error

&gt;

&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;from&nbsp;&nbsp;set_nelup_neldw&nbsp;&nbsp;:&nbsp;error&nbsp;#&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;2

&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;tot_magnetization&nbsp;is&nbsp;inconsistent&nbsp;with&nbsp;total&nbsp;number&nbsp;of&nbsp;electrons

&gt;

&gt;well&nbsp;I&nbsp;see&nbsp;the&nbsp;restriction&nbsp;is&nbsp;in&nbsp;this&nbsp;piece&nbsp;of&nbsp;code

&gt;the&nbsp;restriction&nbsp;is&nbsp;in&nbsp;this&nbsp;code

&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;if&nbsp;(&nbsp;((MOD(NINT(tot_magnetization_),2)&nbsp;==&nbsp;0)&nbsp;.and.

&gt;(MOD(NINT(nelec_),2)==1))&nbsp;.or.&nbsp;&nbsp;&nbsp;&amp;

&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;((MOD(NINT(tot_magnetization_),2)&nbsp;==&nbsp;1)&nbsp;.and.

&gt;(MOD(NINT(nelec_),2)==0))&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;)&nbsp;&amp;

&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;CALL&nbsp;errore('&nbsp;set_nelup_neldw&nbsp;',&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&amp;

&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;'tot_magnetization&nbsp;is&nbsp;inconsistent&nbsp;with&nbsp;total&nbsp;number&nbsp;of

&gt;electrons&nbsp;',&nbsp;2&nbsp;)

&gt;

&gt;I&nbsp;understand&nbsp;that&nbsp;with&nbsp;integer&nbsp;occupations&nbsp;the&nbsp;magnetization&nbsp;could&nbsp;have&nbsp;only

&gt;even&nbsp;or&nbsp;odd&nbsp;integer&nbsp;values&nbsp;values&nbsp;depending&nbsp;on&nbsp;the&nbsp;number&nbsp;of&nbsp;electrons.&nbsp;But,

&gt;with&nbsp;smearing,&nbsp;allowing&nbsp;real&nbsp;occupations,&nbsp;what&nbsp;is&nbsp;the&nbsp;problem&nbsp;with&nbsp;having

&gt;even&nbsp;magnetization&nbsp;with&nbsp;odd&nbsp;number&nbsp;of&nbsp;electrons&nbsp;or&nbsp;close&nbsp;real&nbsp;values?

&gt;

&gt;

&gt;Best&nbsp;wishes

&gt;

&gt;--&nbsp;

&gt;

&gt;

&gt;Eduardo&nbsp;Menendez

&gt;Departamento&nbsp;de&nbsp;Fisica

&gt;Facultad&nbsp;de&nbsp;Ciencias

&gt;Universidad&nbsp;de&nbsp;Chile

&gt;Phone:&nbsp;(56)(2)9787439

&gt;URL:&nbsp;http://fisica.ciencias.uchile.cl/~emenendez

&gt;--------------&nbsp;next&nbsp;part&nbsp;--------------

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&gt;

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

&gt;

&gt;Message:&nbsp;2

&gt;Date:&nbsp;Fri,&nbsp;22&nbsp;Apr&nbsp;2011&nbsp;19:59:04&nbsp;+0100&nbsp;(BST)

&gt;From:&nbsp;Padmaja&nbsp;Patnaik&nbsp;&lt;padmaja_patnaik@yahoo.co.uk&gt;

&gt;Subject:&nbsp;[Pw_forum]&nbsp;Doubt&nbsp;in&nbsp;celldm(1)

&gt;To:&nbsp;pw_forum@pwscf.org

&gt;Message-ID:&nbsp;&lt;759508.96996.qm@web28516.mail.ukl.yahoo.com&gt;

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

&gt;

&gt;Hi&nbsp;all

&gt;

&gt;I&nbsp;have&nbsp;a&nbsp;doubt&nbsp;regarding&nbsp;the&nbsp;value&nbsp;of&nbsp;celldm(1)&nbsp;in&nbsp;the&nbsp;input&nbsp;file&nbsp;for&nbsp;a&nbsp;supercell&nbsp;calculations.&nbsp;Celldm(1)&nbsp;is&nbsp;the&nbsp;lattice&nbsp;constant&nbsp;value.&nbsp;If&nbsp;I&nbsp;am&nbsp;using&nbsp;a&nbsp;supercell&nbsp;constructed&nbsp;by&nbsp;expanding&nbsp;the&nbsp;original&nbsp;lattice&nbsp;constant&nbsp;'a'?&nbsp;2&nbsp;times&nbsp;in&nbsp;all&nbsp;direction,&nbsp;then&nbsp;what&nbsp;will&nbsp;be&nbsp;the&nbsp;value&nbsp;of&nbsp;celldm(1)&nbsp;now?&nbsp;Will&nbsp;it&nbsp;be&nbsp;the&nbsp;original&nbsp;lattice&nbsp;constant&nbsp;'a'&nbsp;or&nbsp;'2a'?

&gt;

&gt;Thanks&nbsp;in&nbsp;advance

&gt;Regards

&gt;Padmaja&nbsp;Patnaik

&gt;

&gt;Research&nbsp;Scholar

&gt;

&gt;Dept&nbsp;of&nbsp;Physics

&gt;

&gt;IIT&nbsp;Bombay

&gt;

&gt;Mumbai,&nbsp;India

&gt;--------------&nbsp;next&nbsp;part&nbsp;--------------

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&gt;

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

&gt;

&gt;Message:&nbsp;3

&gt;Date:&nbsp;Fri,&nbsp;22&nbsp;Apr&nbsp;2011&nbsp;15:00:41&nbsp;-0400

&gt;From:&nbsp;shu&nbsp;xu&nbsp;&lt;sxu2@ncsu.edu&gt;

&gt;Subject:&nbsp;Re:&nbsp;[Pw_forum]&nbsp;Doubt&nbsp;in&nbsp;celldm(1)

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

&gt;Message-ID:&nbsp;&lt;BANLkTikv7ZV4fdtyvjSwzh=Zf3GvhvnTgA@mail.gmail.com&gt;

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

&gt;

&gt;2a

&gt;

&gt;On&nbsp;Fri,&nbsp;Apr&nbsp;22,&nbsp;2011&nbsp;at&nbsp;2:59&nbsp;PM,&nbsp;Padmaja&nbsp;Patnaik&nbsp;&lt;

&gt;padmaja_patnaik@yahoo.co.uk&gt;&nbsp;wrote:

&gt;

&gt;&gt;&nbsp;&nbsp;&nbsp;Hi&nbsp;all

&gt;&gt;

&gt;&gt;&nbsp;I&nbsp;have&nbsp;a&nbsp;doubt&nbsp;regarding&nbsp;the&nbsp;value&nbsp;of&nbsp;celldm(1)&nbsp;in&nbsp;the&nbsp;input&nbsp;file&nbsp;for&nbsp;a

&gt;&gt;&nbsp;supercell&nbsp;calculations.&nbsp;Celldm(1)&nbsp;is&nbsp;the&nbsp;lattice&nbsp;constant&nbsp;value.&nbsp;If&nbsp;I&nbsp;am

&gt;&gt;&nbsp;using&nbsp;a&nbsp;supercell&nbsp;constructed&nbsp;by&nbsp;expanding&nbsp;the&nbsp;original&nbsp;lattice&nbsp;constant

&gt;&gt;&nbsp;'a'&nbsp;&nbsp;2&nbsp;times&nbsp;in&nbsp;all&nbsp;direction,&nbsp;then&nbsp;what&nbsp;will&nbsp;be&nbsp;the&nbsp;value&nbsp;of&nbsp;celldm(1)&nbsp;now?

&gt;&gt;&nbsp;Will&nbsp;it&nbsp;be&nbsp;the&nbsp;original&nbsp;lattice&nbsp;constant&nbsp;'a'&nbsp;or&nbsp;'2a'?

&gt;&gt;

&gt;&gt;&nbsp;Thanks&nbsp;in&nbsp;advance

&gt;&gt;&nbsp;Regards

&gt;&gt;&nbsp;Padmaja&nbsp;Patnaik

&gt;&gt;&nbsp;Research&nbsp;Scholar

&gt;&gt;&nbsp;Dept&nbsp;of&nbsp;Physics

&gt;&gt;&nbsp;IIT&nbsp;Bombay

&gt;&gt;&nbsp;Mumbai,&nbsp;India

&gt;&gt;&nbsp;_______________________________________________

&gt;&gt;&nbsp;Pw_forum&nbsp;mailing&nbsp;list

&gt;&gt;&nbsp;Pw_forum@pwscf.org

&gt;&gt;&nbsp;http://www.democritos.it/mailman/listinfo/pw_forum

&gt;&gt;

&gt;&gt;

&gt;--------------&nbsp;next&nbsp;part&nbsp;--------------

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&gt;

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

&gt;

&gt;Message:&nbsp;4

&gt;Date:&nbsp;Fri,&nbsp;22&nbsp;Apr&nbsp;2011&nbsp;18:13:45&nbsp;-0400

&gt;From:&nbsp;Baowei&nbsp;Liu&nbsp;&lt;bliu520@gmail.com&gt;

&gt;Subject:&nbsp;[Pw_forum]&nbsp;Charge&nbsp;density&nbsp;inside&nbsp;the&nbsp;core

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

&gt;Message-ID:&nbsp;&lt;BANLkTi=PgemMr-X3N4+r1k+iNpynhNWv7Q@mail.gmail.com&gt;

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

&gt;

&gt;Dear&nbsp;all,

&gt;

&gt;pp.x&nbsp;can&nbsp;save&nbsp;the&nbsp;charge&nbsp;density&nbsp;outside&nbsp;the&nbsp;core.&nbsp;Is&nbsp;there&nbsp;a&nbsp;way&nbsp;to

&gt;get&nbsp;the&nbsp;charge&nbsp;density&nbsp;inside&nbsp;the&nbsp;core?

&gt;

&gt;Thanks&nbsp;in&nbsp;advance!

&gt;

&gt;Baowei&nbsp;Liu

&gt;

&gt;

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

&gt;

&gt;_______________________________________________

&gt;Pw_forum&nbsp;mailing&nbsp;list

&gt;Pw_forum@pwscf.org

&gt;http://www.democritos.it/mailman/listinfo/pw_forum

&gt;

&gt;

&gt;End&nbsp;of&nbsp;Pw_forum&nbsp;Digest,&nbsp;Vol&nbsp;46,&nbsp;Issue&nbsp;73

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

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