[Pw_forum] Pw_forum Digest, Vol 29, Issue 69
Q.J.Wang
wangqj1 at 126.com
Sat Dec 5 13:16:44 CET 2009
Dear Lorenzo Paulatto:
>???1.?Re:?about?relax?in?electric?field?(Lorenzo?Paulatto)
>???2.?Re:?Pw_forum?Digest,?Vol?29,?Issue?68?(Johnson,?D.?Ray)
>???3.?Calculation?of?projected?density?of?states?for individual
>??????atoms?in?chain?(Dimpy?Sharma)
>???4.?Re:?Calculation?of?projected?density?of?states?for?individual
>??????atoms?in?chain?(Lorenzo?Paulatto)
>???5.?cp.x?code?(Jiri?Houska)
>???6.?Re:?cp.x?code?(Paolo?Giannozzi)
>???7.?Trouble?with?parallel?running?ld1.x?(Pavel?A.?Akulov)
>
>
>----------------------------------------------------------------------
>
>Message:?1
>Date:?Tue,?24?Nov?2009?16:26:13?+0100
>From:?"Lorenzo?Paulatto"?<paulatto at sissa.it>
>Subject:?Re:?[Pw_forum]?about?relax?in?electric?field
>To:?"PWSCF?Forum"?<pw_forum at pwscf.org>
>Message-ID:?<op.u3wntz0ua8x26q at paulax>
>Content-Type:?text/plain;?charset=utf-8;?format=flowed;?delsp=yes
>
>Replying?to?message?"[Pw_forum]?about?relax?in?electric?field"?from??
>Q.J.Wang?(24/11/09):
>>??PAY?ATTENTION:?EL?FIELD?AND?OCCUPATIONS
>
>Dear?Q.J.?Wang,
>this?message?is?not?very?explicative,?but?it?means?that?Berry-phase??
>electric?field?is?not?really?well?defined?with?smearing?and?can?cause??
>problems.?In?particular,?it?is?not?defined?for?metals,?or?any?system?that??
>have?fractional?band?occupations.
>
>If?you?have?a?band?gap?and?your?smearing?is?much?smaller?than?that,?then??
>dipfield?may?work,?but?if?some?fractional?occupation?arises,?the?system??
>may?never?converge,?or?converge?to?some?meaningless?state.
>
>In?practice,?if?your?system?has?a?band?gap,?albeit?small,?you?should?try??
>to?use?fixed?occupations.?Otherwise,?you?cannot?use?dipfield.
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 ?
I have see the code of forces_bp_efield.f90 in version 4.1(my cluster installed) .It seems that :"PAY?ATTENTION:?EL?FIELD?AND?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 .
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 .
Best regards
>
>best?regards
>
>--?
>Lorenzo?Paulatto
>SISSA??&??DEMOCRITOS?(Trieste)
>phone:?+39?040?3787?511
>skype:?paulatz
>www:???http://people.sissa.it/~paulatto/
>
>?????***?save?italian?brains?***
>??http://saveitalianbrains.wordpress.com/
>
>
>------------------------------
>
>Message:?6
>Date:?Tue,?24?Nov?2009?22:47:35?+0800?(CST)
>From:?"Q.J.Wang"?<wangqj1 at 126.com>
>Subject:?[Pw_forum]?about?relax?in?electric?field
>To:?pw_forum?<pw_forum at pwscf.org>
>Message-ID:
>????????<26724746.1247551259074055444.JavaMail.coremail at bj126app104.126.com>
>Content-Type:?text/plain;?charset="gbk"
>
>Dear?all
>???When?I?add?external?electric?field?to?optimize?the?structure?.It?runs?very?very?slower?than?not?add?the?electric?field?,?after?2?days?,the?output?file?is?still?as?following?:
>
>?iteration?#??1?????ecut=????30.00?Ry?????beta=0.20
>?????Davidson?diagonalization?with?overlap
>?????ethr?=??1.00E-02,??avg?#?of?iterations?=??4.4
>?PAY?ATTENTION:?EL?FIELD?AND?OCCUPATIONS
>?????Expectation?value?of?exp(iGx):
>?(2.751012649613009E-016,-3.679346535033460E-017)??0.866025403784439
>?????Electronic?Dipole?per?cell?(a.u.)?-0.482785724081663
>?????Ionic?Dipole?per?cell?(a.u.)???3794.73195575151
>?PAY?ATTENTION:?EL?FIELD?AND?OCCUPATIONS
>My?input?file?adhere?here:
>&CONTROL
>?????????????????calculation?=?'relax'?,
>????????????????restart_mode?=?'from_scratch'?,
>??????????????????pseudo_dir?=?'./'?,
>??????????????????????prefix?=?'ZnO'?,
>???????????????????????nstep?=?250?,
>?????????????????????tprnfor?=?.true.?,
>????????????????????lelfield?=?.true.?,
>???????????????????nberrycyc?=?1?,
>????????????????????????gdir?=?3?,
>?/
>?&SYSTEM
>???????????????????????ibrav?=?14,
>???????????????????celldm(1)?=?18.6286,
>???????????????????celldm(2)?=?0.6666667,
>???????????????????celldm(3)?=?1.0733333,
>???????????????????celldm(4)?=?0,
>???????????????????celldm(5)?=?0,
>???????????????????celldm(6)?=?-0.5,
>?????????????????????????nat?=?48,
>????????????????????????ntyp?=?3,
>?????????????????????ecutwfc?=?30?,
>?????????????????????ecutrho?=?300?,
>???????????????????????nosym?=?.true.?,
>?????????????????occupations?=?'smearing'?,
>?????????????????????degauss?=?0.008?,
>????????????????????smearing?=?'gaussian'?,
>???????????????????????nspin?=?2?,
>???starting_magnetization(1)?=?0.5,
>???starting_magnetization(2)?=?0.5,
>???starting_magnetization(3)?=?0.5,
>?????????????????lda_plus_u?=?.false.?,
>?/
>?&ELECTRONS
>????????????????????conv_thr?=?1.D-7?,
>?????????????????mixing_mode?=?'plain'?,
>?????????????????mixing_beta?=?0.2?,
>?????????????????startingwfc?=?'random'?,
>??????????????????????efield?=?0?,
>?/
>?&IONS
>????????????????ion_dynamics?=?'bfgs'?,
>?????????????????phase_space?=?'full'?,
>?/
>ATOMIC_SPECIES
>????O???15.00000??O.pbe-rrkjus.UPF
>???Zn???65.00000??Zn.pbe-van.UPF
>???Mn???54.94000??Mn.pbe-sp-van.UPF
>ATOMIC_POSITIONS?angstrom
>???Zn??????0.000000000????1.875966909????0.000000000????1??1??1
>????O??????0.000000000????1.875966909????1.991601344????1??1??1
>....................................................
>K_POINTS?automatic
>??3?3?3???1?1?1
>I?don't?know?why?after?I?add?the?electric?field?,the?speed?of?relax?is?so?slow??
>Any?advice?will?be?appreciated?!
>
>--
>
>Best?regards
>
>Q.J.Wang
>
>XiangTan?University
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>------------------------------
>
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>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>End?of?Pw_forum?Digest,?Vol?29,?Issue?68
>****************************************
>
>
>
>------------------------------
>
>Message:?3
>Date:?Tue,?24?Nov?2009?17:39:39?-0000
>From:?"Dimpy?Sharma"?<dimpy.sharma at tyndall.ie>
>Subject:?[Pw_forum]?Calculation?of?projected?density?of?states?for
> individual?atoms?in?chain
>To:?<pw_forum at pwscf.org>
>Message-ID:?<D4A761F73683694BBD69D634FF298015533C42 at MAIL.tyndall.ie>
>Content-Type:?text/plain;?charset="iso-8859-1"
>
>
>Hi?Quantum?espresso?users,
>
>I?have?calculated?projected?density?of?states?(PDOS)?for?my?system?which?contains?2?silicon?atoms?and?4?hydrogen?atoms.?Now?I?would?like?to?calculate?the?PDOS?for?my?individual?atoms?(i,e?for?Si1?,?Si2?)?.?I?would?like?to?know?for?calculating?the?PDOS?for?individual?atom,?which?atomic?coordinate?shall?I?need?to?give?in?my?input?file?,?as?I?cannot?give?atomic?coordinate?for?only?one?atom?of?Silicon?(?as?that?would?mean?PDOS?for?single?Silicon),?what?is?the?correct?way?of?approaching??
>
>Thanks?a?million
>
>Dimpy
>
>UCC
>
>Ireland
>--------------?next?part?--------------
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>------------------------------
>
>Message:?4
>Date:?Tue,?24?Nov?2009?18:48:42?+0100
>From:?"Lorenzo?Paulatto"?<paulatto at sissa.it>
>Subject:?Re:?[Pw_forum]?Calculation?of?projected?density?of?states?for
> individual?atoms?in?chain
>To:?"PWSCF?Forum"?<pw_forum at pwscf.org>
>Message-ID:?<op.u3wufgu1a8x26q at paulax>
>Content-Type:?text/plain;?charset=utf-8;?format=flowed;?delsp=yes
>
>Replying?to?message?"[Pw_forum]?Calculation?of?projected?density?of?states??
>for?individual?atoms?in?chain"?from?Dimpy?Sharma?(24/11/09):
>>?I?would?like?to?know?for?calculating?the?PDOS?for?individual?atom
>
>Dear?Dimpy,
>pdos?always?computes?the?projected?density?of?states?for?each?individual??
>atom.
>
>In?the?directory?where?you?have?executed?projwfc.x?you?will?have?a?bunch??
>of?file?with?names?like?this:
>prefix.pdos_atm#4(Pd)_wfc#3(p)
>
>This?file?does?include?projection?on?the?3rd?wavefunction?(which?is?of??
>type?p)?belonging?to?the?4th?atom?(of?type?Pd).?Inside?the?file?itself?you??
>can?find?several?columns?that?belong?to?the?p_z,?p_x?and?p_y?orbitals?and??
>the?total.?It?is?all?explained?in?Doc/INPUT_PROJWFC.txt,?together?with??
>many?more?details.
>
>best?regards
>
>--?
>Lorenzo?Paulatto
>SISSA??&??DEMOCRITOS?(Trieste)
>phone:?+39?040?3787?511
>skype:?paulatz
>www:???http://people.sissa.it/~paulatto/
>
>?????***?save?italian?brains?***
>??http://saveitalianbrains.wordpress.com/
>
>
>------------------------------
>
>Message:?5
>Date:?Tue,?24?Nov?2009?20:04:28?+0100
>From:?Jiri?Houska?<jhouska at kfy.zcu.cz>
>Subject:?[Pw_forum]?cp.x?code
>To:?pw_forum at pwscf.org
>Message-ID:?<20091124200428.9ipx2zys00ws0wsc at webmail.zcu.cz>
>Content-Type:?text/plain; charset=ISO-8859-1; DelSp="Yes";
> format="flowed"
>
>Hello,
>please?I?am?quite?confused?about?the?cp.x?code?which?I?an?going?to?use:
>
>(I)?is?there?a?difference?between?(1)?scf?calculation?using?cp.x?and??
>(3)?scf?calculation?using?pw.x??
>
>(II)?is?there?a?difference?between?(1)?scf?calculation?using?cp.x?and??
>(2)?cp?calculation?using?cp.x?with?electron_dynamics?=?(say)?'sd'?and??
>ion_dynamics?=?'none'??
>
>(III)?how?critical?is?the?"ion_radius"?choice?...?e.g.?is?it?clever?to??
>make?it?equal?to?(known)?covalent?radius?
>
>Thanks?a?lot,
>Jiri?Houska
>University?of?West?Bohemia
>
>
>
>
>------------------------------
>
>Message:?6
>Date:?Tue,?24?Nov?2009?21:37:53?+0100
>From:?Paolo?Giannozzi?<giannozz at democritos.it>
>Subject:?Re:?[Pw_forum]?cp.x?code
>To:?PWSCF?Forum?<pw_forum at pwscf.org>
>Message-ID:?<48987221-D34A-4B3C-95CB-D79ED30AC32A at democritos.it>
>Content-Type:?text/plain;?charset=US-ASCII;?format=flowed
>
>
>On?Nov?24,?2009,?at?20:04?,?Jiri?Houska?wrote:
>
>>?(I)?is?there?a?difference?between?(1)?scf?calculation?using?cp.x?and
>>?(3)?scf?calculation?using?pw.x??
>
>one?is?performed?with?damped?(fictitious)?dynamics?on?electrons,
>another?with?traditional?self-consistency?on?the?charge?density
>
>>?(II)?is?there?a?difference?between?(1)?scf?calculation?using?cp.x?and
>>?(2)?cp?calculation?using?cp.x?with?electron_dynamics?=?(say)?'sd'?and
>>?ion_dynamics?=?'none'??
>
>no,?but?steepest?descent?should?be?used?only?to?start?the?calculation:
>it?is?very?inefficient
>
>>?(III)?how?critical?is?the?"ion_radius"?choice?...?e.g.?is?it?clever?to
>>?make?it?equal?to?(known)?covalent?radius?
>
>the?defaults?should?be?ok.?The?so?called?ion?radius?is?used?to?broaden
>the?point?charges?of?the?nuclei?into?a?gaussian?distribution?of?charges.
>It?is?a?convenient?computational?trick.
>
>P.
>---
>Paolo?Giannozzi,?Dept?of?Physics,?University?of?Udine
>via?delle?Scienze?208,?33100?Udine,?Italy
>Phone?+39-0432-558216,?fax?+39-0432-558222
>
>
>
>
>
>------------------------------
>
>Message:?7
>Date:?Wed,?25?Nov?2009?08:52:43?+0600
>From:?"Pavel?A.?Akulov"?<apv544 at phys.tsu.ru>
>Subject:?[Pw_forum]?Trouble?with?parallel?running?ld1.x
>To:?pw_forum at pwscf.org
>Message-ID:?<20091125025207.M9749 at phys.tsu.ru>
>Content-Type:?text/plain; charset=koi8-r
>
>Dear?PWSCF?users?and?developers!
>
>I've?faced?a?problem?of?parallel?running?ld1.x?program.
>Stand-alone?version?works?well?(i've?tried?examples?in?atomic_doc),
>but?parallel?version?gets?me?error:
>
>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>from?ld1_readin?:?error?#?????????????????1
>reading?input?namelist
>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>(even?in?examples).
>
>I?run?it?with?string(for?example?2?procs?h.in?in?/atomic_doc/all-electron)
>"mpirun?-np?2?/path/ld1.x?-in?h.in?>?h.out"
>
>For?pw.x?this?works?well.?But?for?ld1.x?i?don't?know?what's?wrong.
>
>Help?me?please.
>
>
>--?
>Akulov?P.
>Student,?Dept.?of?Physics
>Tomsk?State?University
>
>
>
>------------------------------
>
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>
>End?of?Pw_forum?Digest,?Vol?29,?Issue?69
>****************************************
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