<DIV></DIV>

<DIV>Dear Prasenjit,</DIV>

<DIV>&nbsp;&nbsp;&nbsp;&nbsp; Thank you very much. With your&nbsp;help,&nbsp;the problem has been solved.<BR><BR>--<BR></DIV>

<DIV>Best regards</DIV>

<DIV>&nbsp;</DIV>

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

<DIV>&nbsp;</DIV>

<DIV>XiangTan University </DIV><BR><PRE>在2010-06-24&nbsp;22:01:56，pw_forum-request@pwscf.org&nbsp;写道：

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

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&gt;

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&gt;or,&nbsp;via&nbsp;email,&nbsp;send&nbsp;a&nbsp;message&nbsp;with&nbsp;subject&nbsp;or&nbsp;body&nbsp;'help'&nbsp;to

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&gt;

&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;B3LYP&nbsp;(Paolo&nbsp;Giannozzi)

&gt;&nbsp;&nbsp;&nbsp;2.&nbsp;Re:&nbsp;occupancies&nbsp;of&nbsp;density&nbsp;matrix&nbsp;in&nbsp;LDA+U&nbsp;vs&nbsp;output

&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;polarization&nbsp;in&nbsp;Lowdin&nbsp;Charges&nbsp;(Gianluca&nbsp;Giovannetti)

&gt;&nbsp;&nbsp;&nbsp;3.&nbsp;Energy&nbsp;conservation&nbsp;in&nbsp;Verlet-MD?&nbsp;(Norbert&nbsp;Nemec)

&gt;&nbsp;&nbsp;&nbsp;4.&nbsp;lambda.x&nbsp;problem,&nbsp;espresso&nbsp;4.2&nbsp;(??)

&gt;&nbsp;&nbsp;&nbsp;5.&nbsp;matdyn.x&nbsp;(Q.J.Wang)

&gt;&nbsp;&nbsp;&nbsp;6.&nbsp;Re:&nbsp;lambda.x&nbsp;problem,&nbsp;espresso&nbsp;4.2&nbsp;(Hanyu)

&gt;&nbsp;&nbsp;&nbsp;7.&nbsp;Re:&nbsp;lambda.x&nbsp;problem,&nbsp;espresso&nbsp;4.2&nbsp;(Stefano&nbsp;de&nbsp;Gironcoli)

&gt;&nbsp;&nbsp;&nbsp;8.&nbsp;Re:&nbsp;matdyn.x&nbsp;(Prasenjit&nbsp;Ghosh)

&gt;

&gt;

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

&gt;

&gt;Message:&nbsp;1

&gt;Date:&nbsp;Thu,&nbsp;24&nbsp;Jun&nbsp;2010&nbsp;10:15:16&nbsp;+0200

&gt;From:&nbsp;Paolo&nbsp;Giannozzi&nbsp;&lt;giannozz@democritos.it&gt;

&gt;Subject:&nbsp;Re:&nbsp;[Pw_forum]&nbsp;B3LYP

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

&gt;Message-ID:&nbsp;&lt;EE11B6D5-B306-4BA7-8425-B47512CE7DFD@democritos.it&gt;

&gt;Content-Type:&nbsp;text/plain;&nbsp;charset=US-ASCII;&nbsp;delsp=yes;&nbsp;format=flowed

&gt;

&gt;

&gt;On&nbsp;Jun&nbsp;23,&nbsp;2010,&nbsp;at&nbsp;21:12&nbsp;,&nbsp;Vi&nbsp;Vo&nbsp;wrote:

&gt;

&gt;&gt;&nbsp;&gt;&nbsp;[...]&nbsp;hybrid&nbsp;functionals&nbsp;are&nbsp;not&nbsp;still&nbsp;straightforwardly&nbsp;&nbsp;

&gt;&gt;&nbsp;implemented&nbsp;in&nbsp;QE...

&gt;

&gt;actually&nbsp;the&nbsp;implementation&nbsp;of&nbsp;hybrid&nbsp;functionals&nbsp;*is*&nbsp;straightforward.

&gt;The&nbsp;problem&nbsp;is&nbsp;that&nbsp;this&nbsp;"straigthforward"&nbsp;implementation&nbsp;is&nbsp;quite

&gt;slow...

&gt;

&gt;P.

&gt;---

&gt;Paolo&nbsp;Giannozzi,&nbsp;Dept&nbsp;of&nbsp;Physics,&nbsp;University&nbsp;of&nbsp;Udine

&gt;via&nbsp;delle&nbsp;Scienze&nbsp;208,&nbsp;33100&nbsp;Udine,&nbsp;Italy

&gt;Phone&nbsp;+39-0432-558216,&nbsp;fax&nbsp;+39-0432-558222

&gt;

&gt;

&gt;

&gt;

&gt;

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

&gt;

&gt;Message:&nbsp;2

&gt;Date:&nbsp;Thu,&nbsp;24&nbsp;Jun&nbsp;2010&nbsp;10:17:11&nbsp;+0200

&gt;From:&nbsp;Gianluca&nbsp;Giovannetti&nbsp;&lt;gianluca.giovannetti@gmail.com&gt;

&gt;Subject:&nbsp;Re:&nbsp;[Pw_forum]&nbsp;occupancies&nbsp;of&nbsp;density&nbsp;matrix&nbsp;in&nbsp;LDA+U&nbsp;vs

&gt;        output        polarization&nbsp;in&nbsp;Lowdin&nbsp;Charges

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

&gt;Message-ID:

&gt;        &lt;AANLkTinveZD9YVjUH_rpOOiqB31qDIaePsY4K9o40J2m@mail.gmail.com&gt;

&gt;Content-Type:&nbsp;text/plain;&nbsp;charset="utf-8"

&gt;

&gt;Dear&nbsp;All,

&gt;

&gt;thank&nbsp;you&nbsp;for&nbsp;your&nbsp;comments.

&gt;

&gt;cheers,

&gt;

&gt;Gianluca

&gt;

&gt;On&nbsp;Tue,&nbsp;Jun&nbsp;22,&nbsp;2010&nbsp;at&nbsp;2:37&nbsp;AM,&nbsp;lfhuang&nbsp;&lt;lfhuang@theory.issp.ac.cn&gt;&nbsp;wrote:

&gt;

&gt;&gt;&nbsp;&nbsp;Dear&nbsp;G.&nbsp;Giovannetti:

&gt;&gt;&nbsp;The&nbsp;small&nbsp;numerical&nbsp;difference&nbsp;between&nbsp;the&nbsp;two&nbsp;methods&nbsp;by&nbsp;you&nbsp;is&nbsp;reasonable

&gt;&gt;&nbsp;and&nbsp;allowable&nbsp;because:

&gt;&gt;&nbsp;(1)&nbsp;The&nbsp;Lowdin&nbsp;population&nbsp;analysis&nbsp;is&nbsp;used&nbsp;in&nbsp;PWSCF;

&gt;&gt;&nbsp;(2)&nbsp;There&nbsp;may&nbsp;be&nbsp;some&nbsp;effect&nbsp;from&nbsp;the&nbsp;hybridization&nbsp;of&nbsp;orbitals.&nbsp;(Partial

&gt;&gt;&nbsp;DOS&nbsp;maybe&nbsp;helpful.)

&gt;&gt;

&gt;&gt;&nbsp;In&nbsp;my&nbsp;opinion,&nbsp;the&nbsp;difference&nbsp;is&nbsp;so&nbsp;small&nbsp;that&nbsp;it&nbsp;can&nbsp;be&nbsp;deemed&nbsp;that&nbsp;the

&gt;&gt;&nbsp;magnetic&nbsp;moment&nbsp;is&nbsp;localized&nbsp;at&nbsp;the&nbsp;Fe&nbsp;site&nbsp;(as&nbsp;you&nbsp;think).

&gt;&gt;

&gt;&gt;&nbsp;Best&nbsp;Wishes

&gt;&gt;

&gt;&gt;&nbsp;Yours&nbsp;Sincerely

&gt;&gt;&nbsp;L.&nbsp;F.&nbsp;Huang

&gt;&gt;

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

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

&gt;&gt;&nbsp;L.F.Huang(???)&nbsp;DFT&nbsp;and&nbsp;phonon&nbsp;physics

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

&gt;&gt;&nbsp;Add:&nbsp;Research&nbsp;Laboratory&nbsp;for&nbsp;Computational&nbsp;Materials&nbsp;Sciences,

&gt;&gt;&nbsp;Instutue&nbsp;of&nbsp;Solid&nbsp;State&nbsp;Physics,the&nbsp;Chinese&nbsp;Academy&nbsp;of&nbsp;Sciences,

&gt;&gt;&nbsp;P.O.Box&nbsp;1129,&nbsp;Hefei&nbsp;230031,&nbsp;P.R.China

&gt;&gt;&nbsp;Tel:&nbsp;86-551-5591464-328(office)

&gt;&gt;&nbsp;Fax:&nbsp;86-551-5591434

&gt;&gt;&nbsp;Web:&nbsp;http://theory.issp.ac.cn&gt;&nbsp;(website&nbsp;of&nbsp;our&nbsp;theory&nbsp;group)

&gt;&gt;&nbsp;&nbsp;&lt;http://theory.issp.ac.cn&gt;http://www.issp.ac.cn&gt;&nbsp;(website&nbsp;of&nbsp;our

&gt;&gt;&nbsp;institute)

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

&gt;&gt;&nbsp;&nbsp;&lt;http://www.issp.ac.cn&gt;

&gt;&gt;

&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;--------------

&gt;An&nbsp;HTML&nbsp;attachment&nbsp;was&nbsp;scrubbed...

&gt;URL:&nbsp;http://www.democritos.it/pipermail/pw_forum/attachments/20100624/750559f4/attachment-0001.htm&nbsp;

&gt;

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

&gt;

&gt;Message:&nbsp;3

&gt;Date:&nbsp;Thu,&nbsp;24&nbsp;Jun&nbsp;2010&nbsp;14:51:36&nbsp;+0200

&gt;From:&nbsp;"Norbert&nbsp;Nemec"&nbsp;&lt;Norbert.Nemec.List@gmx.de&gt;

&gt;Subject:&nbsp;[Pw_forum]&nbsp;Energy&nbsp;conservation&nbsp;in&nbsp;Verlet-MD?

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

&gt;Message-ID:&nbsp;&lt;20100624125136.137030@gmx.net&gt;

&gt;Content-Type:&nbsp;text/plain;&nbsp;charset="utf-8"

&gt;

&gt;Hi&nbsp;there,

&gt;

&gt;I&nbsp;am&nbsp;trying&nbsp;a&nbsp;very&nbsp;simple&nbsp;MD&nbsp;calculation&nbsp;(optical&nbsp;phonon&nbsp;mode&nbsp;of&nbsp;Silicon,&nbsp;similar&nbsp;to&nbsp;the&nbsp;original&nbsp;Car-Parinello&nbsp;paper).&nbsp;I&nbsp;am&nbsp;surprised&nbsp;that&nbsp;the&nbsp;total&nbsp;energy&nbsp;is&nbsp;not&nbsp;constant&nbsp;but&nbsp;oscillates&nbsp;with&nbsp;about&nbsp;10%&nbsp;of&nbsp;the&nbsp;amplitude&nbsp;of&nbsp;the&nbsp;potential&nbsp;energy.

&gt;

&gt;This&nbsp;oscillation&nbsp;is&nbsp;*independent*&nbsp;of&nbsp;the&nbsp;MD&nbsp;time&nbsp;step.&nbsp;Furthermore&nbsp;it&nbsp;did&nbsp;not&nbsp;change&nbsp;with&nbsp;the&nbsp;k-grid,&nbsp;the&nbsp;energy&nbsp;cutoff,&nbsp;the&nbsp;functional&nbsp;or&nbsp;the&nbsp;pseudopotentials.

&gt;

&gt;Attached&nbsp;is&nbsp;one&nbsp;of&nbsp;the&nbsp;input&nbsp;files&nbsp;that&nbsp;I&nbsp;used.

&gt;

&gt;Does&nbsp;anyone&nbsp;know&nbsp;what&nbsp;might&nbsp;cause&nbsp;this&nbsp;behavior?

&gt;

&gt;Greetings,

&gt;Norbert

&gt;--&nbsp;

&gt;GMX&nbsp;DSL:&nbsp;Internet-,&nbsp;Telefon-&nbsp;und&nbsp;Handy-Flat&nbsp;ab&nbsp;19,99&nbsp;EUR/mtl.&nbsp;&nbsp;

&gt;Bis&nbsp;zu&nbsp;150&nbsp;EUR&nbsp;Startguthaben&nbsp;inklusive!&nbsp;http://portal.gmx.net/de/go/dsl

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

&gt;A&nbsp;non-text&nbsp;attachment&nbsp;was&nbsp;scrubbed...

&gt;Name:&nbsp;in.pwscf

&gt;Type:&nbsp;application/octet-stream

&gt;Size:&nbsp;704&nbsp;bytes

&gt;Desc:&nbsp;not&nbsp;available

&gt;Url&nbsp;:&nbsp;http://www.democritos.it/pipermail/pw_forum/attachments/20100624/02db3d98/attachment-0001.obj&nbsp;

&gt;

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

&gt;

&gt;Message:&nbsp;4

&gt;Date:&nbsp;Thu,&nbsp;24&nbsp;Jun&nbsp;2010&nbsp;21:41:24&nbsp;+0800&nbsp;(CST)

&gt;From:&nbsp;??&nbsp;&lt;alex968873@yahoo.com.cn&gt;

&gt;Subject:&nbsp;[Pw_forum]&nbsp;lambda.x&nbsp;problem,&nbsp;espresso&nbsp;4.2

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

&gt;Message-ID:&nbsp;&lt;482276.89710.qm@web15108.mail.cnb.yahoo.com&gt;

&gt;Content-Type:&nbsp;text/plain;&nbsp;charset=utf-8

&gt;

&gt;Dear&nbsp;all,

&gt;

&gt;When&nbsp;i&nbsp;run&nbsp;the&nbsp;example07&nbsp;in&nbsp;espresso&nbsp;4.2,&nbsp;got?the&nbsp;following?message&nbsp;at&nbsp;the&nbsp;end:

&gt;

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

&gt;running&nbsp;lambda.x&nbsp;for&nbsp;lambda&nbsp;calculation...forrtl:&nbsp;No&nbsp;such&nbsp;file&nbsp;or&nbsp;directory

&gt;forrtl:&nbsp;severe&nbsp;(29):&nbsp;file&nbsp;not&nbsp;found,&nbsp;unit&nbsp;4,&nbsp;file&nbsp;/home/jyding/espresso/examples/example07/results/fort.4

&gt;Image?????????????&nbsp;PC???????????????&nbsp;Routine???????????&nbsp;Line???????&nbsp;Source????????????&nbsp;

&gt;lambda.x??????????&nbsp;0000000000674AE6?&nbsp;Unknown??????????????&nbsp;Unknown?&nbsp;Unknown

&gt;lambda.x??????????&nbsp;0000000000673612?&nbsp;Unknown??????????????&nbsp;Unknown?&nbsp;Unknown

&gt;lambda.x??????????&nbsp;00000000006351BC?&nbsp;Unknown??????????????&nbsp;Unknown?&nbsp;Unknown

&gt;lambda.x??????????&nbsp;0000000000602FF1?&nbsp;Unknown??????????????&nbsp;Unknown?&nbsp;Unknown

&gt;lambda.x??????????&nbsp;00000000006035C9?&nbsp;Unknown??????????????&nbsp;Unknown?&nbsp;Unknown

&gt;lambda.x??????????&nbsp;000000000061D1A2?&nbsp;Unknown??????????????&nbsp;Unknown?&nbsp;Unknown

&gt;lambda.x??????????&nbsp;000000000040A275?&nbsp;Unknown??????????????&nbsp;Unknown?&nbsp;Unknown

&gt;lambda.x??????????&nbsp;0000000000409DEA?&nbsp;Unknown??????????????&nbsp;Unknown?&nbsp;Unknown

&gt;Unknown???????????&nbsp;0000003CC191C40B?&nbsp;Unknown??????????????&nbsp;Unknown?&nbsp;Unknown

&gt;lambda.x??????????&nbsp;0000000000409D2A?&nbsp;Unknown??????????????&nbsp;Unknown?&nbsp;Unknown

&gt;Error&nbsp;condition&nbsp;encountered&nbsp;during&nbsp;test:&nbsp;exit&nbsp;status&nbsp;=&nbsp;29

&gt;Aborting

&gt;

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

&gt;lambda.out&nbsp;is&nbsp;empty,&nbsp;but&nbsp;i&nbsp;can&nbsp;get&nbsp;the&nbsp;elph.****&nbsp;files.&nbsp;i&nbsp;want&nbsp;to&nbsp;know&nbsp;what&nbsp;had&nbsp;happened&nbsp;and&nbsp;how&nbsp;to&nbsp;fix&nbsp;it?

&gt;

&gt;

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

&gt;

&gt;

&gt;

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

&gt;

&gt;Message:&nbsp;5

&gt;Date:&nbsp;Thu,&nbsp;24&nbsp;Jun&nbsp;2010&nbsp;21:15:10&nbsp;+0800&nbsp;(CST)

&gt;From:&nbsp;"Q.J.Wang"&nbsp;&lt;wangqj1@126.com&gt;

&gt;Subject:&nbsp;[Pw_forum]&nbsp;matdyn.x

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

&gt;Message-ID:&nbsp;&lt;74154a11.1bdb8.1296a190199.Coremail.wangqj1@126.com&gt;

&gt;Content-Type:&nbsp;text/plain;&nbsp;charset="gbk"

&gt;

&gt;Dear&nbsp;all

&gt;&nbsp;&nbsp;&nbsp;When&nbsp;I&nbsp;use&nbsp;matdyn.x&nbsp;in&nbsp;version&nbsp;4.2?&nbsp;it&nbsp;turns&nbsp;up&nbsp;:

&gt;'At&nbsp;line&nbsp;284&nbsp;of&nbsp;file&nbsp;matdyn.f90

&gt;Fortran&nbsp;runtime&nbsp;error:&nbsp;End&nbsp;of&nbsp;file'

&gt;So&nbsp;I&nbsp;want&nbsp;to&nbsp;know&nbsp;&nbsp;how&nbsp;I&nbsp;can&nbsp;solve&nbsp;this&nbsp;problem?

&gt;--

&gt;

&gt;Best&nbsp;regards

&gt;&nbsp;

&gt;Q.J.Wang

&gt;&nbsp;

&gt;XiangTan&nbsp;University&nbsp;

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

&gt;An&nbsp;HTML&nbsp;attachment&nbsp;was&nbsp;scrubbed...

&gt;URL:&nbsp;http://www.democritos.it/pipermail/pw_forum/attachments/20100624/01d53f19/attachment-0001.htm&nbsp;

&gt;

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

&gt;

&gt;Message:&nbsp;6

&gt;Date:&nbsp;Thu,&nbsp;24&nbsp;Jun&nbsp;2010&nbsp;21:51:15&nbsp;+0800

&gt;From:&nbsp;Hanyu&nbsp;&lt;ouuing@gmail.com&gt;

&gt;Subject:&nbsp;Re:&nbsp;[Pw_forum]&nbsp;lambda.x&nbsp;problem,&nbsp;espresso&nbsp;4.2

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

&gt;Message-ID:

&gt;        &lt;AANLkTimHjxGr7WjPmbmPZCJ0v_Vbj0Ux3FvpM_uYJwko@mail.gmail.com&gt;

&gt;Content-Type:&nbsp;text/plain;&nbsp;charset=GB2312

&gt;

&gt;in&nbsp;lambda.in&nbsp;file&nbsp;you&nbsp;will&nbsp;find&nbsp;the&nbsp;lines&nbsp;of&nbsp;elph.***.&nbsp;you&nbsp;need&nbsp;to

&gt;delete&nbsp;the&nbsp;signs&nbsp;behind&nbsp;the&nbsp;elph.***.&nbsp;in&nbsp;order&nbsp;words,&nbsp;you&nbsp;must&nbsp;delete

&gt;the&nbsp;characters&nbsp;that&nbsp;from&nbsp;#.&nbsp;I&nbsp;feel&nbsp;the&nbsp;#&nbsp;is&nbsp;not&nbsp;like&nbsp;in&nbsp;shell&nbsp;script.

&gt;

&gt;best&nbsp;regards!

&gt;

&gt;

&gt;On&nbsp;Thu,&nbsp;Jun&nbsp;24,&nbsp;2010&nbsp;at&nbsp;9:41&nbsp;PM,&nbsp;??&nbsp;&lt;alex968873@yahoo.com.cn&gt;&nbsp;wrote:

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

&gt;&gt;

&gt;&gt;&nbsp;When&nbsp;i&nbsp;run&nbsp;the&nbsp;example07&nbsp;in&nbsp;espresso&nbsp;4.2,&nbsp;got&nbsp;the&nbsp;following&nbsp;message&nbsp;at&nbsp;the&nbsp;end:

&gt;&gt;

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

&gt;&gt;&nbsp;running&nbsp;lambda.x&nbsp;for&nbsp;lambda&nbsp;calculation...forrtl:&nbsp;No&nbsp;such&nbsp;file&nbsp;or&nbsp;directory

&gt;&gt;&nbsp;forrtl:&nbsp;severe&nbsp;(29):&nbsp;file&nbsp;not&nbsp;found,&nbsp;unit&nbsp;4,&nbsp;file&nbsp;/home/jyding/espresso/examples/example07/results/fort.4

&gt;&gt;&nbsp;Image&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;PC&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Routine&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Line&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Source

&gt;&gt;&nbsp;lambda.x&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;0000000000674AE6&nbsp;&nbsp;Unknown&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Unknown&nbsp;&nbsp;Unknown

&gt;&gt;&nbsp;lambda.x&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;0000000000673612&nbsp;&nbsp;Unknown&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Unknown&nbsp;&nbsp;Unknown

&gt;&gt;&nbsp;lambda.x&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;00000000006351BC&nbsp;&nbsp;Unknown&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Unknown&nbsp;&nbsp;Unknown

&gt;&gt;&nbsp;lambda.x&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;0000000000602FF1&nbsp;&nbsp;Unknown&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Unknown&nbsp;&nbsp;Unknown

&gt;&gt;&nbsp;lambda.x&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;00000000006035C9&nbsp;&nbsp;Unknown&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Unknown&nbsp;&nbsp;Unknown

&gt;&gt;&nbsp;lambda.x&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;000000000061D1A2&nbsp;&nbsp;Unknown&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Unknown&nbsp;&nbsp;Unknown

&gt;&gt;&nbsp;lambda.x&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;000000000040A275&nbsp;&nbsp;Unknown&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Unknown&nbsp;&nbsp;Unknown

&gt;&gt;&nbsp;lambda.x&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;0000000000409DEA&nbsp;&nbsp;Unknown&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Unknown&nbsp;&nbsp;Unknown

&gt;&gt;&nbsp;Unknown&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;0000003CC191C40B&nbsp;&nbsp;Unknown&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Unknown&nbsp;&nbsp;Unknown

&gt;&gt;&nbsp;lambda.x&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;0000000000409D2A&nbsp;&nbsp;Unknown&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Unknown&nbsp;&nbsp;Unknown

&gt;&gt;&nbsp;Error&nbsp;condition&nbsp;encountered&nbsp;during&nbsp;test:&nbsp;exit&nbsp;status&nbsp;=&nbsp;29

&gt;&gt;&nbsp;Aborting

&gt;&gt;

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

&gt;&gt;&nbsp;lambda.out&nbsp;is&nbsp;empty,&nbsp;but&nbsp;i&nbsp;can&nbsp;get&nbsp;the&nbsp;elph.****&nbsp;files.&nbsp;i&nbsp;want&nbsp;to&nbsp;know&nbsp;what&nbsp;had&nbsp;happened&nbsp;and&nbsp;how&nbsp;to&nbsp;fix&nbsp;it?

&gt;&gt;

&gt;&gt;

&gt;&gt;

&gt;&gt;

&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;

&gt;--&nbsp;

&gt;-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=**=-=**=-=**=-=*=-=*=-=*=-=*=-=*=-

&gt;&nbsp;Hanyu&nbsp;Liu(???),

&gt;&nbsp;grad

&gt;&nbsp;State&nbsp;key&nbsp;&nbsp;Laboratory&nbsp;of&nbsp;Superhard&nbsp;Materials,&nbsp;Jilin&nbsp;University,&nbsp;China

&gt;&nbsp;Email:&nbsp;liuhanyu08@mails.jlu.edu.cn&nbsp;or&nbsp;ouuing@gmail.com

&gt;&nbsp;skype:&nbsp;ouuing

&gt;

&gt;

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

&gt;

&gt;Message:&nbsp;7

&gt;Date:&nbsp;Thu,&nbsp;24&nbsp;Jun&nbsp;2010&nbsp;15:55:06&nbsp;+0200

&gt;From:&nbsp;Stefano&nbsp;de&nbsp;Gironcoli&nbsp;&lt;degironc@sissa.it&gt;

&gt;Subject:&nbsp;Re:&nbsp;[Pw_forum]&nbsp;lambda.x&nbsp;problem,&nbsp;espresso&nbsp;4.2

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

&gt;Message-ID:&nbsp;&lt;4C2363BA.2000005@sissa.it&gt;

&gt;Content-Type:&nbsp;text/plain;&nbsp;charset=UTF-8;&nbsp;format=flowed

&gt;

&gt;the&nbsp;input&nbsp;for&nbsp;lambda.x&nbsp;in&nbsp;run_example&nbsp;has&nbsp;been&nbsp;modified&nbsp;adding&nbsp;comments&nbsp;

&gt;after&nbsp;a&nbsp;couple&nbsp;of&nbsp;file&nbsp;names&nbsp;&nbsp;...

&gt;something&nbsp;like

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

&gt;elph.&nbsp;0.000000.&nbsp;0.000000.&nbsp;0.000000&nbsp;!&nbsp;elph&nbsp;output&nbsp;file&nbsp;names,

&gt;elph.-0.250000.&nbsp;0.250000.-0.250000&nbsp;!&nbsp;in&nbsp;the&nbsp;same&nbsp;order&nbsp;as&nbsp;the&nbsp;q-points&nbsp;

&gt;before&nbsp;

&gt;elph.&nbsp;0.500000.-0.500000.&nbsp;0.500000

&gt;elph.&nbsp;0.000000.&nbsp;0.500000.&nbsp;0.000000

&gt;elph.&nbsp;0.750000.-0.250000.&nbsp;0.750000

&gt;elph.&nbsp;0.500000.&nbsp;0.000000.&nbsp;0.500000

&gt;elph.&nbsp;0.000000.-1.000000.&nbsp;0.000000

&gt;elph.-0.500000.-1.000000.&nbsp;0.000000

&gt;&lt;&lt;&lt;

&gt;lambda.x&nbsp;does&nbsp;not&nbsp;like&nbsp;these&nbsp;extra&nbsp;character&nbsp;in&nbsp;exclamation&nbsp;marks.

&gt;

&gt;remove&nbsp;the&nbsp;comments&nbsp;and&nbsp;run&nbsp;lambda.x&nbsp;again

&gt;

&gt;In&nbsp;the&nbsp;cvs&nbsp;version&nbsp;this&nbsp;problem&nbsp;&nbsp;has&nbsp;been&nbsp;solved.

&gt;

&gt;stefano

&gt;

&gt;

&gt;??&nbsp;wrote:

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

&gt;&gt;

&gt;&gt;&nbsp;When&nbsp;i&nbsp;run&nbsp;the&nbsp;example07&nbsp;in&nbsp;espresso&nbsp;4.2,&nbsp;got&nbsp;the&nbsp;following&nbsp;message&nbsp;at&nbsp;the&nbsp;end:

&gt;&gt;

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

&gt;&gt;&nbsp;running&nbsp;lambda.x&nbsp;for&nbsp;lambda&nbsp;calculation...forrtl:&nbsp;No&nbsp;such&nbsp;file&nbsp;or&nbsp;directory

&gt;&gt;&nbsp;forrtl:&nbsp;severe&nbsp;(29):&nbsp;file&nbsp;not&nbsp;found,&nbsp;unit&nbsp;4,&nbsp;file&nbsp;/home/jyding/espresso/examples/example07/results/fort.4

&gt;&gt;&nbsp;Image&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;PC&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Routine&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Line&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Source&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;

&gt;&gt;&nbsp;lambda.x&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;0000000000674AE6&nbsp;&nbsp;Unknown&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Unknown&nbsp;&nbsp;Unknown

&gt;&gt;&nbsp;lambda.x&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;0000000000673612&nbsp;&nbsp;Unknown&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Unknown&nbsp;&nbsp;Unknown

&gt;&gt;&nbsp;lambda.x&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;00000000006351BC&nbsp;&nbsp;Unknown&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Unknown&nbsp;&nbsp;Unknown

&gt;&gt;&nbsp;lambda.x&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;0000000000602FF1&nbsp;&nbsp;Unknown&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Unknown&nbsp;&nbsp;Unknown

&gt;&gt;&nbsp;lambda.x&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;00000000006035C9&nbsp;&nbsp;Unknown&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Unknown&nbsp;&nbsp;Unknown

&gt;&gt;&nbsp;lambda.x&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;000000000061D1A2&nbsp;&nbsp;Unknown&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Unknown&nbsp;&nbsp;Unknown

&gt;&gt;&nbsp;lambda.x&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;000000000040A275&nbsp;&nbsp;Unknown&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Unknown&nbsp;&nbsp;Unknown

&gt;&gt;&nbsp;lambda.x&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;0000000000409DEA&nbsp;&nbsp;Unknown&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Unknown&nbsp;&nbsp;Unknown

&gt;&gt;&nbsp;Unknown&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;0000003CC191C40B&nbsp;&nbsp;Unknown&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Unknown&nbsp;&nbsp;Unknown

&gt;&gt;&nbsp;lambda.x&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;0000000000409D2A&nbsp;&nbsp;Unknown&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Unknown&nbsp;&nbsp;Unknown

&gt;&gt;&nbsp;Error&nbsp;condition&nbsp;encountered&nbsp;during&nbsp;test:&nbsp;exit&nbsp;status&nbsp;=&nbsp;29

&gt;&gt;&nbsp;Aborting

&gt;&gt;

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

&gt;&gt;&nbsp;lambda.out&nbsp;is&nbsp;empty,&nbsp;but&nbsp;i&nbsp;can&nbsp;get&nbsp;the&nbsp;elph.****&nbsp;files.&nbsp;i&nbsp;want&nbsp;to&nbsp;know&nbsp;what&nbsp;had&nbsp;happened&nbsp;and&nbsp;how&nbsp;to&nbsp;fix&nbsp;it?

&gt;&gt;

&gt;&gt;

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

&gt;&gt;

&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;&nbsp;&nbsp;&nbsp;

&gt;

&gt;

&gt;

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

&gt;

&gt;Message:&nbsp;8

&gt;Date:&nbsp;Thu,&nbsp;24&nbsp;Jun&nbsp;2010&nbsp;16:01:35&nbsp;+0200

&gt;From:&nbsp;Prasenjit&nbsp;Ghosh&nbsp;&lt;prasenjit.jnc@gmail.com&gt;

&gt;Subject:&nbsp;Re:&nbsp;[Pw_forum]&nbsp;matdyn.x

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

&gt;Message-ID:

&gt;        &lt;AANLkTimj6UctVrwpvgCFK1DtF_mQTJ-K1XVJ1S1jDuM4@mail.gmail.com&gt;

&gt;Content-Type:&nbsp;text/plain;&nbsp;charset=UTF-8

&gt;

&gt;it&nbsp;means&nbsp;that&nbsp;the&nbsp;file&nbsp;which&nbsp;the&nbsp;code&nbsp;is&nbsp;reading&nbsp;is&nbsp;not&nbsp;complete.

&gt;

&gt;Most&nbsp;probably&nbsp;in&nbsp;the&nbsp;input&nbsp;file&nbsp;you&nbsp;have&nbsp;mentioned&nbsp;fewer&nbsp;q-vectors

&gt;than&nbsp;nq&nbsp;(no.&nbsp;of&nbsp;q-vectors).

&gt;

&gt;Please&nbsp;check&nbsp;your&nbsp;input.

&gt;

&gt;With&nbsp;regards,

&gt;Prasenjit.

&gt;

&gt;2010/6/24&nbsp;Q.J.Wang&nbsp;&lt;wangqj1@126.com&gt;:

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

&gt;&gt;&nbsp;??&nbsp;When&nbsp;I&nbsp;use&nbsp;matdyn.x&nbsp;in&nbsp;version&nbsp;4.2?&nbsp;it&nbsp;turns&nbsp;up&nbsp;:

&gt;&gt;&nbsp;'At&nbsp;line&nbsp;284&nbsp;of&nbsp;file&nbsp;matdyn.f90

&gt;&gt;&nbsp;Fortran&nbsp;runtime&nbsp;error:&nbsp;End&nbsp;of&nbsp;file'

&gt;&gt;&nbsp;So&nbsp;I&nbsp;want&nbsp;to&nbsp;know?&nbsp;how&nbsp;I&nbsp;can&nbsp;solve&nbsp;this&nbsp;problem?

&gt;&gt;&nbsp;--

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

&gt;&gt;

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

&gt;&gt;

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

&gt;&gt;

&gt;&gt;

&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;

&gt;

&gt;

&gt;--&nbsp;

&gt;PRASENJIT&nbsp;GHOSH,

&gt;POST-DOC,

&gt;ROOM&nbsp;NO:&nbsp;265,&nbsp;MAIN&nbsp;BUILDING,

&gt;CM&nbsp;SECTION,&nbsp;ICTP,

&gt;STRADA&nbsp;COSTERIA&nbsp;11,

&gt;TRIESTE,&nbsp;34104,

&gt;ITALY

&gt;PHONE:&nbsp;+39&nbsp;040&nbsp;2240&nbsp;369&nbsp;(O)

&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;+39&nbsp;3807528672&nbsp;(M)

&gt;URL:&nbsp;http://portal.ictp.it/cmsp/members/postdoctoral-fellows/prasenjit-ghosh/prasenjit_ghosh

&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;36,&nbsp;Issue&nbsp;68

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

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