Eliasberhe73 at yahoo.or Sent from my iPod On 8 Apr 2012, at 17:17, pw_forum-request at pwscf.org wrote:
> 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. band calculation (Maryam Jamali) > 2. made nanowire (samad zare) > 3. help on convergence (bamidele ibrahim) > 4. convergence for lattice parameter (funmi ayedun) > 5. Re: made nanowire (Axel Kohlmeyer) > 6. Re: convergence for lattice parameter (Giovani Faccin) > 7. Re: help on convergence (Axel Kohlmeyer) > 8. Phonon frequency (henry odhiambo) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Sun, 08 Apr 2012 13:27:26 +0430 (IRDT) > From: Maryam Jamali <jamali at dena.kntu.ac.ir> > Subject: [Pw_forum] band calculation > To: pw_forum at pwscf.org > Message-ID: <48f850f9-5ea7-4d20-bc7a-f28177d0b64b at mail.kntu.ac.ir> > Content-Type: text/plain; charset=utf-8 > > > Dear all, > > I have run band calculation job with pw.x. The job was truncated. Is there > any instruction to restart the job? > > Thank you in advance > > Maryam Jamali > phD student of physical chemistry > K.N.T.University of technology.Tehran > > > ------------------------------ > > Message: 2 > Date: Sun, 8 Apr 2012 17:27:55 +0430 > From: samad zare <samadzare at gmail.com> > Subject: [Pw_forum] made nanowire > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > <CAJ_oS4TOwD_Eiattxm8Dk2o+KZsY=7PcJkZJ1pseM-OvQbrVFw at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > dear all pwscf user > i want simulation nanowires by pwscf how can do it? > i know we must made supercell how to made supercell? > > -- > With Best Regards > SAMAD ZARE, phD Student UTM university > Nanotechnology Research Alliance > APSI, UTM 81310, Skudai,Johor Bahru, Malaysia > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20120408/3fcf8cff/attachment-0001.htm > > > ------------------------------ > > Message: 3 > Date: Sun, 8 Apr 2012 06:08:47 -0700 (PDT) > From: bamidele ibrahim <bamideleibrahim at yahoo.com> > Subject: [Pw_forum] help on convergence > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > <1333890527.95645.YahooMailNeo at web39403.mail.mud.yahoo.com> > Content-Type: text/plain; charset="iso-8859-1" > > Dear all, > ?I am working on TiO2 and running scf for this compound, i have not been able > to get a convergence. I will be delighted if i can get help on this from any > expert. I have with this mail the input file for the scf. > > ? > Adetunji Bamidele Ibrahim(PhD Student) > Department of physics,University of Agriculture, > Abeokuta, Ogun State,Nigeria. > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20120408/174c0151/attachment-0001.htm > > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: TiO2D.scf.in > Type: application/octet-stream > Size: 611 bytes > Desc: not available > Url : > http://www.democritos.it/pipermail/pw_forum/attachments/20120408/174c0151/attachment-0001.obj > > > ------------------------------ > > Message: 4 > Date: Sun, 8 Apr 2012 07:00:51 -0700 (PDT) > From: funmi ayedun <funmiayedun at yahoo.com> > Subject: [Pw_forum] convergence for lattice parameter > To: pw_forum at pwscf.org > Message-ID: > <1333893651.47269.YahooMailClassic at web162103.mail.bf1.yahoo.com> > Content-Type: text/plain; charset="iso-8859-1" > > Dear All, > > Good day all, I am a new user in quantum espresso, I am working on anatase > TiO2 (with hexagonal structure) but? I have problem with convergence test? > for lattice parameter for TiO2 system.? I have tried to vary celldm 1 from > 8.2 to 9.0Bohr but I was unable get a convergence result. Also, I tried to > vary celldm 3? from 0.2441 to 1.3441Bohr and? keeping celldm 1 constant, I > was unable to get convergence as well. I have my input file below. > > &control > ? calculation = 'scf', > ? restart_mode='from_scratch', > ? prefix='TiO2' > ? pseudo_dir='/home/funmilayo/espresso-4.2.1/pseudo', > ? outdir='./', > ??? tprnfor = .true. > ? tstress = .true. > / > &system > ? ibrav=6, celldm(1)= 8.6808, celldm(3)= 0.7450, > ? nat=3, ntyp=2,occupations='smearing', smearing='marzari-vanderbilt', > degauss=0.02 > ? ecutwfc= 25.0, > / > &electrons > ?mixing_beta = 0.7 > ?diagonalization='davidson' > conv_thr =? 1.0d-8 > / > ATOMIC_SPECIES > Ti 47.867? Ti.blyp-sp-van_ak.UPF > O? 15.994? O.blyp-van_ak.UPF > ATOMIC_POSITIONS > Ti 0.00000000?? 0.00000000?? 0.00000000 > O? 0.33333333?? 0.33333333?? 0.33333333 > O? 0.80000000?? 0.20000000?? 0.50000000 > K_POINTS (automatic) > 6 6 6? 0? 0? 0 > > Can anyone please tell me where I have gone wrong.? > Thank you all. > > > Ayedun Oluwafunmilayo, > PhD student, > Department of Physics, > University of Agriculture, > Abeokuta, > Nigeria. > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20120408/5b3a4687/attachment-0001.htm > > > ------------------------------ > > Message: 5 > Date: Sun, 8 Apr 2012 10:29:48 -0400 > From: Axel Kohlmeyer <akohlmey at gmail.com> > Subject: Re: [Pw_forum] made nanowire > To: samad zare <samadzare at gmail.com> > Cc: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > <CADTmJ6GPtE4_VijAJUYvibquxgvMYXLUMMUQzaFipp2e4LHvkw at mail.gmail.com> > Content-Type: text/plain; charset=ISO-8859-1 > > On Sun, Apr 8, 2012 at 8:57 AM, samad zare <samadzare at gmail.com> wrote: >> dear all pwscf user >> i want simulation nanowires by pwscf? how can do it? > > like all other system. define the starting geometry > and have a go. to make a wire you can either compute > the positions or take a crystal and remove the positions > that don't fit with your desired shape of wire. > >> i know we must made supercell how to? made supercell? > > trivial. take a singe cell and replicate. > > cheers, > axel. > > >> -- >> With Best Regards >> SAMAD ZARE, phD? Student UTM university >> Nanotechnology Research Alliance >> APSI, UTM 81310, Skudai,Johor Bahru, Malaysia >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > > > -- > Dr. Axel Kohlmeyer > akohlmey at gmail.com ?http://goo.gl/1wk0 > > College of Science and Technology > Temple University, Philadelphia PA, USA. > > > ------------------------------ > > Message: 6 > Date: Sun, 8 Apr 2012 11:46:53 -0300 > From: Giovani Faccin <faccin.giovani at gmail.com> > Subject: Re: [Pw_forum] convergence for lattice parameter > To: funmi ayedun <funmiayedun at yahoo.com> > Cc: pw_forum at pwscf.org > Message-ID: > <CAK-VqZB2kFtqQaXEC+ncG7xNvXb3ZrHYHapd5TrEJGTLBo-9wg at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > Dear Ayedun, > > Try using a higher ecutwfc, like 50 for example. Also a smaller degauss > value. Finally set the ecutrho to 4*ecutwfc if your pseudopotential is not > US, and to 12*ecutwfc if it is. > > It`s also a good idea to specify the number of bands, to make sure you got > enough ones on the calculation. If unsure you can just use a high value and > reduce it after a test calculation to compensate for the extra empty bands. > > Choose a single ibrav value (if unsure, go for the experimental value or > close to it) and play with these parameters, checking how the total energy > changes with them. Once you get convergence on the total energy, then > you'll have a reliable setup that will allow you to change the ibrav values > and obtain good curves. > > Sincerely, > > Giovani Faccin > > UFMS/Brazil > > > 2012/4/8 funmi ayedun <funmiayedun at yahoo.com> > >> Dear All, >> >> Good day all, I am a new user in quantum espresso, I am working on anatase >> TiO2 (with hexagonal structure) but I have problem with convergence test >> for lattice parameter for TiO2 system. I have tried to vary celldm 1 from >> 8.2 to 9.0Bohr but I was unable get a convergence result. Also, I tried to >> vary celldm 3 from 0.2441 to 1.3441Bohr and keeping celldm 1 constant, I >> was unable to get convergence as well. I have my input file below. >> >> &control >> calculation = 'scf', >> restart_mode='from_scratch', >> prefix='TiO2' >> pseudo_dir='/home/funmilayo/espresso-4.2.1/pseudo', >> outdir='./', >> tprnfor = .true. >> tstress = .true. >> / >> &system >> ibrav=6, celldm(1)= 8.6808, celldm(3)= 0.7450, >> nat=3, ntyp=2,occupations='smearing', smearing='marzari-vanderbilt', >> degauss=0.02 >> ecutwfc= 25.0, >> / >> &electrons >> mixing_beta = 0.7 >> diagonalization='davidson' >> conv_thr = 1.0d-8 >> / >> ATOMIC_SPECIES >> Ti 47.867 Ti.blyp-sp-van_ak.UPF >> O 15.994 O.blyp-van_ak.UPF >> ATOMIC_POSITIONS >> Ti 0.00000000 0.00000000 0.00000000 >> O 0.33333333 0.33333333 0.33333333 >> O 0.80000000 0.20000000 0.50000000 >> K_POINTS (automatic) >> 6 6 6 0 0 0 >> >> Can anyone please tell me where I have gone wrong. >> Thank you all. >> >> >> Ayedun Oluwafunmilayo, >> PhD student, >> Department of Physics, >> University of Agriculture, >> Abeokuta, >> Nigeria. >> >> _______________________________________________ >> 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/20120408/dffaf7f0/attachment-0001.htm > > > ------------------------------ > > Message: 7 > Date: Sun, 8 Apr 2012 10:54:34 -0400 > From: Axel Kohlmeyer <akohlmey at gmail.com> > Subject: Re: [Pw_forum] help on convergence > To: bamidele ibrahim <bamideleibrahim at yahoo.com> > Cc: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > <CADTmJ6GSxGV3n9pvpMQ2b73zG4Z6Z0Q4MGAk2XX=S3+83O7=fA at mail.gmail.com> > Content-Type: text/plain; charset=ISO-8859-1 > > On Sun, Apr 8, 2012 at 9:08 AM, bamidele ibrahim > <bamideleibrahim at yahoo.com> wrote: >> Dear all, >> ?I am working on TiO2 and running scf for this compound, i have not been >> able to get a convergence. I will be delighted if i can get help on this >> from any expert. I have with this mail the input file for the scf. > > this input aborts with an error message. > > axel. > > >> >> Adetunji Bamidele Ibrahim(PhD Student) >> Department of physics,University of Agriculture, >> Abeokuta, Ogun State,Nigeria. >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > > > -- > Dr. Axel Kohlmeyer > akohlmey at gmail.com ?http://goo.gl/1wk0 > > College of Science and Technology > Temple University, Philadelphia PA, USA. > > > ------------------------------ > > Message: 8 > Date: Sun, 8 Apr 2012 09:17:47 -0700 (PDT) > From: henry odhiambo <henod2001 at yahoo.com> > Subject: [Pw_forum] Phonon frequency > To: pw_forum at pwscf.org > Message-ID: > <1333901867.40794.YahooMailClassic at web121005.mail.ne1.yahoo.com> > Content-Type: text/plain; charset="iso-8859-1" > > Hello colleagues, > ? > I am?calculating?the phonon frequencies for stable ( or hexagonal) GST > (Ge2Sb2Te5). I am getting some?negative values (contrary to the notion of > stability and literature).?I used the unrelaxed structure to do the > calculations. Could this be the reason? > ? > Henry Otunga > Dept. of Physics > Maseno UNiversity > Kenya? > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20120408/f0181143/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 58, Issue 9 > ***************************************