<DIV>Dear Lorenzo&nbsp;Paulatto:</DIV><BR><PRE>&gt;&nbsp;&nbsp;&nbsp;1.&nbsp;Re:&nbsp;about&nbsp;relax&nbsp;in&nbsp;electric&nbsp;field&nbsp;(Lorenzo&nbsp;Paulatto)
&gt;&nbsp;&nbsp;&nbsp;2.&nbsp;Re:&nbsp;Pw_forum&nbsp;Digest,&nbsp;Vol&nbsp;29,&nbsp;Issue&nbsp;68&nbsp;(Johnson,&nbsp;D.&nbsp;Ray)
&gt;&nbsp;&nbsp;&nbsp;3.&nbsp;Calculation&nbsp;of&nbsp;projected&nbsp;density&nbsp;of&nbsp;states&nbsp;for        individual
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;atoms&nbsp;in&nbsp;chain&nbsp;(Dimpy&nbsp;Sharma)
&gt;&nbsp;&nbsp;&nbsp;4.&nbsp;Re:&nbsp;Calculation&nbsp;of&nbsp;projected&nbsp;density&nbsp;of&nbsp;states&nbsp;for&nbsp;individual
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;atoms&nbsp;in&nbsp;chain&nbsp;(Lorenzo&nbsp;Paulatto)
&gt;&nbsp;&nbsp;&nbsp;5.&nbsp;cp.x&nbsp;code&nbsp;(Jiri&nbsp;Houska)
&gt;&nbsp;&nbsp;&nbsp;6.&nbsp;Re:&nbsp;cp.x&nbsp;code&nbsp;(Paolo&nbsp;Giannozzi)
&gt;&nbsp;&nbsp;&nbsp;7.&nbsp;Trouble&nbsp;with&nbsp;parallel&nbsp;running&nbsp;ld1.x&nbsp;(Pavel&nbsp;A.&nbsp;Akulov)
&gt;
&gt;
&gt;----------------------------------------------------------------------
&gt;
&gt;Message:&nbsp;1
&gt;Date:&nbsp;Tue,&nbsp;24&nbsp;Nov&nbsp;2009&nbsp;16:26:13&nbsp;+0100
&gt;From:&nbsp;"Lorenzo&nbsp;Paulatto"&nbsp;&lt;paulatto@sissa.it&gt;
&gt;Subject:&nbsp;Re:&nbsp;[Pw_forum]&nbsp;about&nbsp;relax&nbsp;in&nbsp;electric&nbsp;field
&gt;To:&nbsp;"PWSCF&nbsp;Forum"&nbsp;&lt;pw_forum@pwscf.org&gt;
&gt;Message-ID:&nbsp;&lt;op.u3wntz0ua8x26q@paulax&gt;
&gt;Content-Type:&nbsp;text/plain;&nbsp;charset=utf-8;&nbsp;format=flowed;&nbsp;delsp=yes
&gt;
&gt;Replying&nbsp;to&nbsp;message&nbsp;"[Pw_forum]&nbsp;about&nbsp;relax&nbsp;in&nbsp;electric&nbsp;field"&nbsp;from&nbsp;&nbsp;
&gt;Q.J.Wang&nbsp;(24/11/09):
&gt;&gt;&nbsp;&nbsp;PAY&nbsp;ATTENTION:&nbsp;EL&nbsp;FIELD&nbsp;AND&nbsp;OCCUPATIONS
&gt;
&gt;Dear&nbsp;Q.J.&nbsp;Wang,
&gt;this&nbsp;message&nbsp;is&nbsp;not&nbsp;very&nbsp;explicative,&nbsp;but&nbsp;it&nbsp;means&nbsp;that&nbsp;Berry-phase&nbsp;&nbsp;
&gt;electric&nbsp;field&nbsp;is&nbsp;not&nbsp;really&nbsp;well&nbsp;defined&nbsp;with&nbsp;smearing&nbsp;and&nbsp;can&nbsp;cause&nbsp;&nbsp;
&gt;problems.&nbsp;In&nbsp;particular,&nbsp;it&nbsp;is&nbsp;not&nbsp;defined&nbsp;for&nbsp;metals,&nbsp;or&nbsp;any&nbsp;system&nbsp;that&nbsp;&nbsp;
&gt;have&nbsp;fractional&nbsp;band&nbsp;occupations.
&gt;
&gt;If&nbsp;you&nbsp;have&nbsp;a&nbsp;band&nbsp;gap&nbsp;and&nbsp;your&nbsp;smearing&nbsp;is&nbsp;much&nbsp;smaller&nbsp;than&nbsp;that,&nbsp;then&nbsp;&nbsp;
&gt;dipfield&nbsp;may&nbsp;work,&nbsp;but&nbsp;if&nbsp;some&nbsp;fractional&nbsp;occupation&nbsp;arises,&nbsp;the&nbsp;system&nbsp;&nbsp;
&gt;may&nbsp;never&nbsp;converge,&nbsp;or&nbsp;converge&nbsp;to&nbsp;some&nbsp;meaningless&nbsp;state.
&gt;
&gt;In&nbsp;practice,&nbsp;if&nbsp;your&nbsp;system&nbsp;has&nbsp;a&nbsp;band&nbsp;gap,&nbsp;albeit&nbsp;small,&nbsp;you&nbsp;should&nbsp;try&nbsp;&nbsp;
&gt;to&nbsp;use&nbsp;fixed&nbsp;occupations.&nbsp;Otherwise,&nbsp;you&nbsp;cannot&nbsp;use&nbsp;dipfield.</PRE><PRE>I only want to add a homogeneous finite electric field .In the instruction of the  dipfield paremeter ,it said dipfield turn on only tefield is turn .So I don't know why you introduce the usage of parameter dipfield ? </PRE><PRE>  I have see the code of forces_bp_efield.f90 in version 4.1(my cluster installed) .It seems that :"PAY&nbsp;ATTENTION:&nbsp;EL&nbsp;FIELD&nbsp;AND&nbsp;OCCUPATIONS" is not a error .My question is why when I turn on the lefield ,relax is so slower than without ?  And one puzzled problem is ,at the start ,when the first iteration has not achieved the save file has turn up .</PRE><PRE>     My input file is as following ,please give me some advice ,the problem has puzzled some days ,but don't find effective solution until now .</PRE><PRE>Best regards</PRE><PRE>&gt;
&gt;best&nbsp;regards
&gt;
&gt;--&nbsp;
&gt;Lorenzo&nbsp;Paulatto
&gt;SISSA&nbsp;&nbsp;&amp;&nbsp;&nbsp;DEMOCRITOS&nbsp;(Trieste)
&gt;phone:&nbsp;+39&nbsp;040&nbsp;3787&nbsp;511
&gt;skype:&nbsp;paulatz
&gt;www:&nbsp;&nbsp;&nbsp;http://people.sissa.it/~paulatto/
&gt;
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;***&nbsp;save&nbsp;italian&nbsp;brains&nbsp;***
&gt;&nbsp;&nbsp;<A href="http://saveitalianbrains.wordpress.com/&gt;&gt;&gt;------------------------------&gt;&gt;Message">http://saveitalianbrains.wordpress.com/
&gt;
&gt;
&gt;------------------------------
&gt;
<FONT color="#000000"></FONT>
&gt;Message</A>:&nbsp;6
&gt;Date:&nbsp;Tue,&nbsp;24&nbsp;Nov&nbsp;2009&nbsp;22:47:35&nbsp;+0800&nbsp;(CST)
&gt;From:&nbsp;"Q.J.Wang"&nbsp;&lt;wangqj1@126.com&gt;
&gt;Subject:&nbsp;[Pw_forum]&nbsp;about&nbsp;relax&nbsp;in&nbsp;electric&nbsp;field
&gt;To:&nbsp;pw_forum&nbsp;&lt;pw_forum@pwscf.org&gt;
&gt;Message-ID:
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&lt;26724746.1247551259074055444.JavaMail.coremail@bj126app104.126.com&gt;
&gt;Content-Type:&nbsp;text/plain;&nbsp;charset="gbk"
&gt;
&gt;Dear&nbsp;all
&gt;&nbsp;&nbsp;&nbsp;When&nbsp;I&nbsp;add&nbsp;external&nbsp;electric&nbsp;field&nbsp;to&nbsp;optimize&nbsp;the&nbsp;structure&nbsp;.It&nbsp;runs&nbsp;very&nbsp;very&nbsp;slower&nbsp;than&nbsp;not&nbsp;add&nbsp;the&nbsp;electric&nbsp;field&nbsp;,&nbsp;after&nbsp;2&nbsp;days&nbsp;,the&nbsp;output&nbsp;file&nbsp;is&nbsp;still&nbsp;as&nbsp;following&nbsp;:
&gt;
&gt;&nbsp;iteration&nbsp;#&nbsp;&nbsp;1&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;ecut=&nbsp;&nbsp;&nbsp;&nbsp;30.00&nbsp;Ry&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;beta=0.20
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Davidson&nbsp;diagonalization&nbsp;with&nbsp;overlap
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;ethr&nbsp;=&nbsp;&nbsp;1.00E-02,&nbsp;&nbsp;avg&nbsp;#&nbsp;of&nbsp;iterations&nbsp;=&nbsp;&nbsp;4.4
&gt;&nbsp;PAY&nbsp;ATTENTION:&nbsp;EL&nbsp;FIELD&nbsp;AND&nbsp;OCCUPATIONS
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Expectation&nbsp;value&nbsp;of&nbsp;exp(iGx):
&gt;&nbsp;(2.751012649613009E-016,-3.679346535033460E-017)&nbsp;&nbsp;0.866025403784439
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Electronic&nbsp;Dipole&nbsp;per&nbsp;cell&nbsp;(a.u.)&nbsp;-0.482785724081663
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Ionic&nbsp;Dipole&nbsp;per&nbsp;cell&nbsp;(a.u.)&nbsp;&nbsp;&nbsp;3794.73195575151
&gt;&nbsp;PAY&nbsp;ATTENTION:&nbsp;EL&nbsp;FIELD&nbsp;AND&nbsp;OCCUPATIONS
&gt;My&nbsp;input&nbsp;file&nbsp;adhere&nbsp;here:
&gt;&amp;CONTROL
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;calculation&nbsp;=&nbsp;'relax'&nbsp;,
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;restart_mode&nbsp;=&nbsp;'from_scratch'&nbsp;,
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;pseudo_dir&nbsp;=&nbsp;'./'&nbsp;,
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;prefix&nbsp;=&nbsp;'ZnO'&nbsp;,
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;nstep&nbsp;=&nbsp;250&nbsp;,
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;tprnfor&nbsp;=&nbsp;.true.&nbsp;,
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;lelfield&nbsp;=&nbsp;.true.&nbsp;,
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;nberrycyc&nbsp;=&nbsp;1&nbsp;,
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;gdir&nbsp;=&nbsp;3&nbsp;,
&gt;&nbsp;/
&gt;&nbsp;&amp;SYSTEM
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;ibrav&nbsp;=&nbsp;14,
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;celldm(1)&nbsp;=&nbsp;18.6286,
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;celldm(2)&nbsp;=&nbsp;0.6666667,
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;celldm(3)&nbsp;=&nbsp;1.0733333,
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;celldm(4)&nbsp;=&nbsp;0,
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;celldm(5)&nbsp;=&nbsp;0,
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;celldm(6)&nbsp;=&nbsp;-0.5,
&gt;&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;nat&nbsp;=&nbsp;48,
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;ntyp&nbsp;=&nbsp;3,
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;ecutwfc&nbsp;=&nbsp;30&nbsp;,
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;ecutrho&nbsp;=&nbsp;300&nbsp;,
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;nosym&nbsp;=&nbsp;.true.&nbsp;,
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;occupations&nbsp;=&nbsp;'smearing'&nbsp;,
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;degauss&nbsp;=&nbsp;0.008&nbsp;,
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;smearing&nbsp;=&nbsp;'gaussian'&nbsp;,
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;nspin&nbsp;=&nbsp;2&nbsp;,
&gt;&nbsp;&nbsp;&nbsp;starting_magnetization(1)&nbsp;=&nbsp;0.5,
&gt;&nbsp;&nbsp;&nbsp;starting_magnetization(2)&nbsp;=&nbsp;0.5,
&gt;&nbsp;&nbsp;&nbsp;starting_magnetization(3)&nbsp;=&nbsp;0.5,
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;lda_plus_u&nbsp;=&nbsp;.false.&nbsp;,
&gt;&nbsp;/
&gt;&nbsp;&amp;ELECTRONS
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;conv_thr&nbsp;=&nbsp;1.D-7&nbsp;,
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;mixing_mode&nbsp;=&nbsp;'plain'&nbsp;,
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;mixing_beta&nbsp;=&nbsp;0.2&nbsp;,
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;startingwfc&nbsp;=&nbsp;'random'&nbsp;,
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;efield&nbsp;=&nbsp;0&nbsp;,
&gt;&nbsp;/
&gt;&nbsp;&amp;IONS
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;ion_dynamics&nbsp;=&nbsp;'bfgs'&nbsp;,
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;phase_space&nbsp;=&nbsp;'full'&nbsp;,
&gt;&nbsp;/
&gt;ATOMIC_SPECIES
&gt;&nbsp;&nbsp;&nbsp;&nbsp;O&nbsp;&nbsp;&nbsp;15.00000&nbsp;&nbsp;O.pbe-rrkjus.UPF
&gt;&nbsp;&nbsp;&nbsp;Zn&nbsp;&nbsp;&nbsp;65.00000&nbsp;&nbsp;Zn.pbe-van.UPF
&gt;&nbsp;&nbsp;&nbsp;Mn&nbsp;&nbsp;&nbsp;54.94000&nbsp;&nbsp;Mn.pbe-sp-van.UPF
&gt;ATOMIC_POSITIONS&nbsp;angstrom
&gt;&nbsp;&nbsp;&nbsp;Zn&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;0.000000000&nbsp;&nbsp;&nbsp;&nbsp;1.875966909&nbsp;&nbsp;&nbsp;&nbsp;0.000000000&nbsp;&nbsp;&nbsp;&nbsp;1&nbsp;&nbsp;1&nbsp;&nbsp;1
&gt;&nbsp;&nbsp;&nbsp;&nbsp;O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;0.000000000&nbsp;&nbsp;&nbsp;&nbsp;1.875966909&nbsp;&nbsp;&nbsp;&nbsp;1.991601344&nbsp;&nbsp;&nbsp;&nbsp;1&nbsp;&nbsp;1&nbsp;&nbsp;1
&gt;....................................................
&gt;K_POINTS&nbsp;automatic
&gt;&nbsp;&nbsp;3&nbsp;3&nbsp;3&nbsp;&nbsp;&nbsp;1&nbsp;1&nbsp;1
&gt;I&nbsp;don't&nbsp;know&nbsp;why&nbsp;after&nbsp;I&nbsp;add&nbsp;the&nbsp;electric&nbsp;field&nbsp;,the&nbsp;speed&nbsp;of&nbsp;relax&nbsp;is&nbsp;so&nbsp;slow&nbsp;?
&gt;Any&nbsp;advice&nbsp;will&nbsp;be&nbsp;appreciated&nbsp;!
&gt;
&gt;--
&gt;
&gt;Best&nbsp;regards
&gt;
&gt;Q.J.Wang
&gt;
&gt;XiangTan&nbsp;University
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&gt;
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&gt;End&nbsp;of&nbsp;Pw_forum&nbsp;Digest,&nbsp;Vol&nbsp;29,&nbsp;Issue&nbsp;68
&gt;****************************************
&gt;
&gt;
&gt;
&gt;------------------------------
&gt;
&gt;Message:&nbsp;3
&gt;Date:&nbsp;Tue,&nbsp;24&nbsp;Nov&nbsp;2009&nbsp;17:39:39&nbsp;-0000
&gt;From:&nbsp;"Dimpy&nbsp;Sharma"&nbsp;&lt;dimpy.sharma@tyndall.ie&gt;
&gt;Subject:&nbsp;[Pw_forum]&nbsp;Calculation&nbsp;of&nbsp;projected&nbsp;density&nbsp;of&nbsp;states&nbsp;for
&gt;        individual&nbsp;atoms&nbsp;in&nbsp;chain
&gt;To:&nbsp;&lt;pw_forum@pwscf.org&gt;
&gt;Message-ID:&nbsp;&lt;D4A761F73683694BBD69D634FF298015533C42@MAIL.tyndall.ie&gt;
&gt;Content-Type:&nbsp;text/plain;&nbsp;charset="iso-8859-1"
&gt;
&gt;
&gt;Hi&nbsp;Quantum&nbsp;espresso&nbsp;users,
&gt;
&gt;I&nbsp;have&nbsp;calculated&nbsp;projected&nbsp;density&nbsp;of&nbsp;states&nbsp;(PDOS)&nbsp;for&nbsp;my&nbsp;system&nbsp;which&nbsp;contains&nbsp;2&nbsp;silicon&nbsp;atoms&nbsp;and&nbsp;4&nbsp;hydrogen&nbsp;atoms.&nbsp;Now&nbsp;I&nbsp;would&nbsp;like&nbsp;to&nbsp;calculate&nbsp;the&nbsp;PDOS&nbsp;for&nbsp;my&nbsp;individual&nbsp;atoms&nbsp;(i,e&nbsp;for&nbsp;Si1&nbsp;,&nbsp;Si2&nbsp;)&nbsp;.&nbsp;I&nbsp;would&nbsp;like&nbsp;to&nbsp;know&nbsp;for&nbsp;calculating&nbsp;the&nbsp;PDOS&nbsp;for&nbsp;individual&nbsp;atom,&nbsp;which&nbsp;atomic&nbsp;coordinate&nbsp;shall&nbsp;I&nbsp;need&nbsp;to&nbsp;give&nbsp;in&nbsp;my&nbsp;input&nbsp;file&nbsp;,&nbsp;as&nbsp;I&nbsp;cannot&nbsp;give&nbsp;atomic&nbsp;coordinate&nbsp;for&nbsp;only&nbsp;one&nbsp;atom&nbsp;of&nbsp;Silicon&nbsp;(&nbsp;as&nbsp;that&nbsp;would&nbsp;mean&nbsp;PDOS&nbsp;for&nbsp;single&nbsp;Silicon),&nbsp;what&nbsp;is&nbsp;the&nbsp;correct&nbsp;way&nbsp;of&nbsp;approaching&nbsp;?
&gt;
&gt;Thanks&nbsp;a&nbsp;million
&gt;
&gt;Dimpy
&gt;
&gt;UCC
&gt;
&gt;Ireland
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&gt;
&gt;------------------------------
&gt;
&gt;Message:&nbsp;4
&gt;Date:&nbsp;Tue,&nbsp;24&nbsp;Nov&nbsp;2009&nbsp;18:48:42&nbsp;+0100
&gt;From:&nbsp;"Lorenzo&nbsp;Paulatto"&nbsp;&lt;paulatto@sissa.it&gt;
&gt;Subject:&nbsp;Re:&nbsp;[Pw_forum]&nbsp;Calculation&nbsp;of&nbsp;projected&nbsp;density&nbsp;of&nbsp;states&nbsp;for
&gt;        individual&nbsp;atoms&nbsp;in&nbsp;chain
&gt;To:&nbsp;"PWSCF&nbsp;Forum"&nbsp;&lt;pw_forum@pwscf.org&gt;
&gt;Message-ID:&nbsp;&lt;op.u3wufgu1a8x26q@paulax&gt;
&gt;Content-Type:&nbsp;text/plain;&nbsp;charset=utf-8;&nbsp;format=flowed;&nbsp;delsp=yes
&gt;
&gt;Replying&nbsp;to&nbsp;message&nbsp;"[Pw_forum]&nbsp;Calculation&nbsp;of&nbsp;projected&nbsp;density&nbsp;of&nbsp;states&nbsp;&nbsp;
&gt;for&nbsp;individual&nbsp;atoms&nbsp;in&nbsp;chain"&nbsp;from&nbsp;Dimpy&nbsp;Sharma&nbsp;(24/11/09):
&gt;&gt;&nbsp;I&nbsp;would&nbsp;like&nbsp;to&nbsp;know&nbsp;for&nbsp;calculating&nbsp;the&nbsp;PDOS&nbsp;for&nbsp;individual&nbsp;atom
&gt;
&gt;Dear&nbsp;Dimpy,
&gt;pdos&nbsp;always&nbsp;computes&nbsp;the&nbsp;projected&nbsp;density&nbsp;of&nbsp;states&nbsp;for&nbsp;each&nbsp;individual&nbsp;&nbsp;
&gt;atom.
&gt;
&gt;In&nbsp;the&nbsp;directory&nbsp;where&nbsp;you&nbsp;have&nbsp;executed&nbsp;projwfc.x&nbsp;you&nbsp;will&nbsp;have&nbsp;a&nbsp;bunch&nbsp;&nbsp;
&gt;of&nbsp;file&nbsp;with&nbsp;names&nbsp;like&nbsp;this:
&gt;prefix.pdos_atm#4(Pd)_wfc#3(p)
&gt;
&gt;This&nbsp;file&nbsp;does&nbsp;include&nbsp;projection&nbsp;on&nbsp;the&nbsp;3rd&nbsp;wavefunction&nbsp;(which&nbsp;is&nbsp;of&nbsp;&nbsp;
&gt;type&nbsp;p)&nbsp;belonging&nbsp;to&nbsp;the&nbsp;4th&nbsp;atom&nbsp;(of&nbsp;type&nbsp;Pd).&nbsp;Inside&nbsp;the&nbsp;file&nbsp;itself&nbsp;you&nbsp;&nbsp;
&gt;can&nbsp;find&nbsp;several&nbsp;columns&nbsp;that&nbsp;belong&nbsp;to&nbsp;the&nbsp;p_z,&nbsp;p_x&nbsp;and&nbsp;p_y&nbsp;orbitals&nbsp;and&nbsp;&nbsp;
&gt;the&nbsp;total.&nbsp;It&nbsp;is&nbsp;all&nbsp;explained&nbsp;in&nbsp;Doc/INPUT_PROJWFC.txt,&nbsp;together&nbsp;with&nbsp;&nbsp;
&gt;many&nbsp;more&nbsp;details.
&gt;
&gt;best&nbsp;regards
&gt;
&gt;--&nbsp;
&gt;Lorenzo&nbsp;Paulatto
&gt;SISSA&nbsp;&nbsp;&amp;&nbsp;&nbsp;DEMOCRITOS&nbsp;(Trieste)
&gt;phone:&nbsp;+39&nbsp;040&nbsp;3787&nbsp;511
&gt;skype:&nbsp;paulatz
&gt;www:&nbsp;&nbsp;&nbsp;http://people.sissa.it/~paulatto/
&gt;
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;***&nbsp;save&nbsp;italian&nbsp;brains&nbsp;***
&gt;&nbsp;&nbsp;http://saveitalianbrains.wordpress.com/
&gt;
&gt;
&gt;------------------------------
&gt;
&gt;Message:&nbsp;5
&gt;Date:&nbsp;Tue,&nbsp;24&nbsp;Nov&nbsp;2009&nbsp;20:04:28&nbsp;+0100
&gt;From:&nbsp;Jiri&nbsp;Houska&nbsp;&lt;jhouska@kfy.zcu.cz&gt;
&gt;Subject:&nbsp;[Pw_forum]&nbsp;cp.x&nbsp;code
&gt;To:&nbsp;pw_forum@pwscf.org
&gt;Message-ID:&nbsp;&lt;20091124200428.9ipx2zys00ws0wsc@webmail.zcu.cz&gt;
&gt;Content-Type:&nbsp;text/plain;        charset=ISO-8859-1;        DelSp="Yes";
&gt;        format="flowed"
&gt;
&gt;Hello,
&gt;please&nbsp;I&nbsp;am&nbsp;quite&nbsp;confused&nbsp;about&nbsp;the&nbsp;cp.x&nbsp;code&nbsp;which&nbsp;I&nbsp;an&nbsp;going&nbsp;to&nbsp;use:
&gt;
&gt;(I)&nbsp;is&nbsp;there&nbsp;a&nbsp;difference&nbsp;between&nbsp;(1)&nbsp;scf&nbsp;calculation&nbsp;using&nbsp;cp.x&nbsp;and&nbsp;&nbsp;
&gt;(3)&nbsp;scf&nbsp;calculation&nbsp;using&nbsp;pw.x&nbsp;?
&gt;
&gt;(II)&nbsp;is&nbsp;there&nbsp;a&nbsp;difference&nbsp;between&nbsp;(1)&nbsp;scf&nbsp;calculation&nbsp;using&nbsp;cp.x&nbsp;and&nbsp;&nbsp;
&gt;(2)&nbsp;cp&nbsp;calculation&nbsp;using&nbsp;cp.x&nbsp;with&nbsp;electron_dynamics&nbsp;=&nbsp;(say)&nbsp;'sd'&nbsp;and&nbsp;&nbsp;
&gt;ion_dynamics&nbsp;=&nbsp;'none'&nbsp;?
&gt;
&gt;(III)&nbsp;how&nbsp;critical&nbsp;is&nbsp;the&nbsp;"ion_radius"&nbsp;choice&nbsp;...&nbsp;e.g.&nbsp;is&nbsp;it&nbsp;clever&nbsp;to&nbsp;&nbsp;
&gt;make&nbsp;it&nbsp;equal&nbsp;to&nbsp;(known)&nbsp;covalent&nbsp;radius?
&gt;
&gt;Thanks&nbsp;a&nbsp;lot,
&gt;Jiri&nbsp;Houska
&gt;University&nbsp;of&nbsp;West&nbsp;Bohemia
&gt;
&gt;
&gt;
&gt;
&gt;------------------------------
&gt;
&gt;Message:&nbsp;6
&gt;Date:&nbsp;Tue,&nbsp;24&nbsp;Nov&nbsp;2009&nbsp;21:37:53&nbsp;+0100
&gt;From:&nbsp;Paolo&nbsp;Giannozzi&nbsp;&lt;giannozz@democritos.it&gt;
&gt;Subject:&nbsp;Re:&nbsp;[Pw_forum]&nbsp;cp.x&nbsp;code
&gt;To:&nbsp;PWSCF&nbsp;Forum&nbsp;&lt;pw_forum@pwscf.org&gt;
&gt;Message-ID:&nbsp;&lt;48987221-D34A-4B3C-95CB-D79ED30AC32A@democritos.it&gt;
&gt;Content-Type:&nbsp;text/plain;&nbsp;charset=US-ASCII;&nbsp;format=flowed
&gt;
&gt;
&gt;On&nbsp;Nov&nbsp;24,&nbsp;2009,&nbsp;at&nbsp;20:04&nbsp;,&nbsp;Jiri&nbsp;Houska&nbsp;wrote:
&gt;
&gt;&gt;&nbsp;(I)&nbsp;is&nbsp;there&nbsp;a&nbsp;difference&nbsp;between&nbsp;(1)&nbsp;scf&nbsp;calculation&nbsp;using&nbsp;cp.x&nbsp;and
&gt;&gt;&nbsp;(3)&nbsp;scf&nbsp;calculation&nbsp;using&nbsp;pw.x&nbsp;?
&gt;
&gt;one&nbsp;is&nbsp;performed&nbsp;with&nbsp;damped&nbsp;(fictitious)&nbsp;dynamics&nbsp;on&nbsp;electrons,
&gt;another&nbsp;with&nbsp;traditional&nbsp;self-consistency&nbsp;on&nbsp;the&nbsp;charge&nbsp;density
&gt;
&gt;&gt;&nbsp;(II)&nbsp;is&nbsp;there&nbsp;a&nbsp;difference&nbsp;between&nbsp;(1)&nbsp;scf&nbsp;calculation&nbsp;using&nbsp;cp.x&nbsp;and
&gt;&gt;&nbsp;(2)&nbsp;cp&nbsp;calculation&nbsp;using&nbsp;cp.x&nbsp;with&nbsp;electron_dynamics&nbsp;=&nbsp;(say)&nbsp;'sd'&nbsp;and
&gt;&gt;&nbsp;ion_dynamics&nbsp;=&nbsp;'none'&nbsp;?
&gt;
&gt;no,&nbsp;but&nbsp;steepest&nbsp;descent&nbsp;should&nbsp;be&nbsp;used&nbsp;only&nbsp;to&nbsp;start&nbsp;the&nbsp;calculation:
&gt;it&nbsp;is&nbsp;very&nbsp;inefficient
&gt;
&gt;&gt;&nbsp;(III)&nbsp;how&nbsp;critical&nbsp;is&nbsp;the&nbsp;"ion_radius"&nbsp;choice&nbsp;...&nbsp;e.g.&nbsp;is&nbsp;it&nbsp;clever&nbsp;to
&gt;&gt;&nbsp;make&nbsp;it&nbsp;equal&nbsp;to&nbsp;(known)&nbsp;covalent&nbsp;radius?
&gt;
&gt;the&nbsp;defaults&nbsp;should&nbsp;be&nbsp;ok.&nbsp;The&nbsp;so&nbsp;called&nbsp;ion&nbsp;radius&nbsp;is&nbsp;used&nbsp;to&nbsp;broaden
&gt;the&nbsp;point&nbsp;charges&nbsp;of&nbsp;the&nbsp;nuclei&nbsp;into&nbsp;a&nbsp;gaussian&nbsp;distribution&nbsp;of&nbsp;charges.
&gt;It&nbsp;is&nbsp;a&nbsp;convenient&nbsp;computational&nbsp;trick.
&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;7
&gt;Date:&nbsp;Wed,&nbsp;25&nbsp;Nov&nbsp;2009&nbsp;08:52:43&nbsp;+0600
&gt;From:&nbsp;"Pavel&nbsp;A.&nbsp;Akulov"&nbsp;&lt;apv544@phys.tsu.ru&gt;
&gt;Subject:&nbsp;[Pw_forum]&nbsp;Trouble&nbsp;with&nbsp;parallel&nbsp;running&nbsp;ld1.x
&gt;To:&nbsp;pw_forum@pwscf.org
&gt;Message-ID:&nbsp;&lt;20091125025207.M9749@phys.tsu.ru&gt;
&gt;Content-Type:&nbsp;text/plain;        charset=koi8-r
&gt;
&gt;Dear&nbsp;PWSCF&nbsp;users&nbsp;and&nbsp;developers!
&gt;
&gt;I've&nbsp;faced&nbsp;a&nbsp;problem&nbsp;of&nbsp;parallel&nbsp;running&nbsp;ld1.x&nbsp;program.
&gt;Stand-alone&nbsp;version&nbsp;works&nbsp;well&nbsp;(i've&nbsp;tried&nbsp;examples&nbsp;in&nbsp;atomic_doc),
&gt;but&nbsp;parallel&nbsp;version&nbsp;gets&nbsp;me&nbsp;error:
&gt;
&gt;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
&gt;from&nbsp;ld1_readin&nbsp;:&nbsp;error&nbsp;#&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;1
&gt;reading&nbsp;input&nbsp;namelist
&gt;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
&gt;(even&nbsp;in&nbsp;examples).
&gt;
&gt;I&nbsp;run&nbsp;it&nbsp;with&nbsp;string(for&nbsp;example&nbsp;2&nbsp;procs&nbsp;h.in&nbsp;in&nbsp;/atomic_doc/all-electron)
&gt;"mpirun&nbsp;-np&nbsp;2&nbsp;/path/ld1.x&nbsp;-in&nbsp;h.in&nbsp;&gt;&nbsp;h.out"
&gt;
&gt;For&nbsp;pw.x&nbsp;this&nbsp;works&nbsp;well.&nbsp;But&nbsp;for&nbsp;ld1.x&nbsp;i&nbsp;don't&nbsp;know&nbsp;what's&nbsp;wrong.
&gt;
&gt;Help&nbsp;me&nbsp;please.
&gt;
&gt;
&gt;--&nbsp;
&gt;Akulov&nbsp;P.
&gt;Student,&nbsp;Dept.&nbsp;of&nbsp;Physics
&gt;Tomsk&nbsp;State&nbsp;University
&gt;
&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;29,&nbsp;Issue&nbsp;69
&gt;****************************************
</PRE>