Thank you very much, Prof. Fratesi !
--- 10?5?14????, pw_forum-request at pwscf.org <pw_forum-request at pwscf.org> ??? > ???: pw_forum-request at pwscf.org <pw_forum-request at pwscf.org> > ??: Pw_forum Digest, Vol 35, Issue 25 > ???: pw_forum at pwscf.org > ??: 2010?5?14?,??,??12:40 > Send Pw_forum mailing list > submissions to > ??? pw_forum at pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit > ??? http://www.democritos.it/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' > to > ??? pw_forum-request at pwscf.org > > You can reach the person managing the list at > ??? pw_forum-owner at pwscf.org > > When replying, please edit your Subject line so it is more > specific > than "Re: Contents of Pw_forum digest..." > > > Today's Topics: > > ???1. Is there PBE UPF for K element ? (??) > ???2. Re: jagged phonon dispersion in > graphene (Eyvaz Isaev) > ???3. Re: Is there PBE UPF for K element ? > (Guido Fratesi) > ???4. 2 question about parallel computing > and Imaginary part??? of > ? ? ? dielectric (mohsen modaresi) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Thu, 13 May 2010 19:19:00 +0800 (CST) > From: ?? <alex968873 at yahoo.com.cn> > Subject: [Pw_forum] Is there PBE UPF for K element ? > To: pw_forum at pwscf.org > Message-ID: <861337.29167.qm at web15108.mail.cnb.yahoo.com> > Content-Type: text/plain; charset=gb2312 > > Dear all, > > I need a UPF using PBE Exchange-Correlation for K element, > because other elements in my material don't have PZ > Exchange-Correlation UPF, and using inconsistent DFT is > forbidden. Unfortunately, I can't find? any K.pbe...UPF > file in pseudo folder or QE website. So who can provide it > to me? Or give me some suggestion? Thank a lot in advance! > > > ************************** > > Li Bin > Department of Physics, Southeast University, PRC. > > *********************************************** > > > ? ? ? > > > > ------------------------------ > > Message: 2 > Date: Thu, 13 May 2010 06:31:39 -0700 (PDT) > From: Eyvaz Isaev <eyvaz_isaev at yahoo.com> > Subject: Re: [Pw_forum] jagged phonon dispersion in > graphene > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <810587.42975.qm at web65710.mail.ac4.yahoo.com> > Content-Type: text/plain; charset="iso-8859-1" > > Dear Elie, > > Have you tried PlotPhon utility from QE 4.2? Any troubles, > please contact me. > > Bests, > Eyvaz. > > ------------------------------------------------------------------- > > Prof. Eyvaz Isaev, > > Theoretical Physics Department, Moscow State Institute of > Steel & Alloys, Russia, > > Department of Physics, Chemistry, and Biology (IFM), > Linkoping University, Sweden > > isaev at ifm.liu.se, > eyvaz_isaev at yahoo.com > > --- On Wed, 5/12/10, Elie Moujaes <elie.moujaes at hotmail.co.uk> > wrote: > > From: Elie Moujaes <elie.moujaes at hotmail.co.uk> > Subject: [Pw_forum] jagged phonon dispersion in graphene > To: pw_forum at pwscf.org > Date: Wednesday, May 12, 2010, 7:37 PM > > > > > Dear all, > > ? > > Hope you are all doing fine.? I am computing the phono > dispersion in graphene. I am using 1000 points in the > matdyn.in file and I used an 8x?8 x 1 grid but I get a > jagged dispersion spectrum. I tried even using a 16 x16 x1 > grid but almost got the same jagged results..I am not sure > why this happening. You will find attached the ps graph of > the dispersion. Below are all the input files. Thanks for > your help in advance. > > ? > > SCF calculation: > > ? > > control > ??? prefix='phmonog', > ??? calculation='scf', > ??? restart_mode='from_scratch', > ??? pseudo_dir = > '/exp/home/caiapo/emoujaes/espresso/espresso-4.1.3/pseudo/', > > ??? > outdir='/exp/home/caiapo/emoujaes/espresso/Moujaes-Results/' > > ?/ > ?&system???? > ??? ibrav=? 4, celldm(1) =4.608737, celldm(3)=4.53666, > nat=2, ntyp= 1, > ??? ecutwfc = 60.D0, nosym=.true.,occupations='smearing', > smearing='XYZ', degauss=0.01, nelec=8 > / > ?&electrons > ??? conv_thr=1.D-8,????? > ??? mixing_beta=0.1D0, > ??? mixing_mode='local-TF' > ?/ > ATOMIC_SPECIES > ?C? 12.00000? C.pz-rrkjus.UPF > ATOMIC_POSITIONS crystal > ?C 0.000000? 0.000000 0.000000 1 1 1? > ?C 0.333333? -0.33333 0.000000 1 1 1? > K_POINTS automatic > 25 25 1 0 0 0 > ? > > Ph.in file: > > ? > > Phonon dispersion for monographene > ?&inputph > ? tr2_ph=1.0d-12, > ? prefix='phmonog', > ? ldisp=.true., > ? lnscf=.true., > ? nq1=16, nq2=16, nq3=1 > ? amass(1)=12.00, > ? > outdir='/exp/home/caiapo/emoujaes/espresso/Moujaes-Results/', > > ? fildyn='phmgraphene.dyn', > / > ? > q2r file: > ? > ?&input > ?fildyn = 'phmgraphene.dyn', > ?zasr = 'crystal' , > ?flfrc = 'mgraph16160.fc' > / > ? > matdyn.in file : > ? > &input > ?asr = 'crystal', > ?amass(1) = 12.00 , > ?flfrc = 'mgraph16160.fc', > ?flfrq = 'mgraph16160.freq', > / > 1000 > ? 0.00000000? 0.00000000? 0.00000000? 1.000000e-03? > ? 0.00000000? 0.00000000? 0.10000000? 1.000000e-03? > ? 0.00000000? 0.00000000? 0.20000000? 1.000000e-03? > ? 0.00000000? 0.00000000? 0.30000000? 1.000000e-03? > ? 0.00000000? 0.00000000? 0.40000000? 1.000000e-03? > ? 0.00000000? 0.00000000? 0.50000000? 1.000000e-03? > ? 0.00000000? 0.00000000? 0.60000000? 1.000000e-03? > ? 0.00000000? 0.00000000 ?0.70000000? 1.000000e-03? > ?? ......................... > ? > ??? > ???????? > ?????? ??? > ? > Get a new e-mail account with Hotmail - Free. Sign-up now. > > > -----Inline Attachment Follows----- > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > > ? ? ? > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20100513/fc8503cb/attachment-0001.htm > > > ------------------------------ > > Message: 3 > Date: Thu, 13 May 2010 18:20:19 +0200 (CEST) > From: Guido Fratesi <fratesi at mater.unimib.it> > Subject: Re: [Pw_forum] Is there PBE UPF for K element ? > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > ??? <alpine.DEB.2.00.1005131801330.2708 at localhost.localdomain,> > Content-Type: text/plain; charset="iso-2022-jp" > > Dear Li Bin, > > > There is an extensive discussion on this subject in the > forum: see > http://www.democritos.it/pipermail/pw_forum/2007-September/007155.html > and following messages. > > > If you like the PZ pseudo for K which is available on the > Q-E website, you > could adapt it to PBE, as a starting point. See: > http://www.quantum-espresso.org/pseudo/upfdetails.php?upf=K.pz-sp-van.UPF > > That pseudo was generated by the Vanderbilt code "uspp". > You can find the > input for its generation in in > http://www.physics.rutgers.edu/~dhv/uspp/uspp-cur/Work/019-K/019-K-ca-sp-vgrp/ > > In the file k_ae_s1.adat change the variable exfact 0 -> > 5 (PBE). > You might have to change ifqopt 2 -> 3 (different augfun > pseudiz; 2 not > allowed for GGA, if I remember correctly) in the file > k_ps.adat. > > Finally, convert the resulting pseudopotential file to UPF > format with > uspp2upf.x (in espresso/upftools). > > I was doing this sometimes ago, and I was satisfied by > further enlarging > the parmeter of rinner to 0.95 (in the file k_ps.adat), > which enabled a > better convergence with respect to ecutrho. > > As always, tests are recommended... > > Hope this helps, > Guido > > > On Thu, 13 May 2010, ?? wrote: > > > Dear all, > > > > I need a UPF using PBE Exchange-Correlation for K > element, because other elements in my material don't have PZ > Exchange-Correlation UPF, and using inconsistent DFT is > forbidden. Unfortunately, I can't find? any K.pbe...UPF > file in pseudo folder or QE website. So who can provide it > to me? Or give me some suggestion? Thank a lot in advance! > > > > > > ************************** > > > > Li Bin > > Department of Physics, Southeast University, PRC. > > > > *********************************************** > > > > > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > -- > Guido Fratesi > > Dipartimento di Scienza dei Materiali > Universita` degli Studi di Milano-Bicocca > > ------------------------------ > > Message: 4 > Date: Thu, 13 May 2010 21:10:05 +0430 > From: mohsen modaresi <modaresi.mohsen at gmail.com> > Subject: [Pw_forum] 2 question about parallel computing and > Imaginary > ??? part??? of dielectric > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > ??? <AANLkTikCG7ZxBAmHkm6htXL2IA7RrJAkyiYxmloGbVkz at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > Dear users, > 1) I want to calculate imaginary part of dielectric > function which can be > done with WIEN2k (for Ex. "Practical aspects of running the > WIEN2k code for > electron spectroscopy, > *Micron*<http://www.sciencedirect.com/science/journal/09684328>Volume > 38, Issue > 1<http://www.sciencedirect.com/science?_ob=PublicationURL&_tockey=%23TOC%235119%232007%23999619998%23635556%23FLA%23&_cdi=5119&_pubType=J&view=c&_auth=y&_acct=C000055464&_version=1&_urlVersion=0&_userid=1937058&md5=fd4a3b42c1447dc146aeb492bf78ba5f>, > January 2007, Pages 12-28"), Can Q.E do this kind of > calculation? > 2) For parallel computing the input file must be modified? > (in other word if > we run a program with 1CPU and then we want to run it with > N CPUs, we must > modify the input file) > Mohsen Modaresi > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20100513/8dcd1ebd/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 35, Issue 25 > **************************************** >
