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 >--------------?next?part?-------------- >An?HTML?attachment?was?scrubbed... >URL:?http://www.democritos.it/pipermail/pw_forum/attachments/20091124/c751ca32/attachment.htm > >------------------------------ > >_______________________________________________ >Pw_forum?mailing?list >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?-------------- >An?HTML?attachment?was?scrubbed... >URL:?http://www.democritos.it/pipermail/pw_forum/attachments/20091124/033345c5/attachment-0001.htm? > >------------------------------ > >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 > > > >------------------------------ > >_______________________________________________ >Pw_forum?mailing?list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum > > >End?of?Pw_forum?Digest,?Vol?29,?Issue?69 >**************************************** -------------- next part -------------- An HTML attachment was scrubbed... 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