[Pw_forum] Pw_forum Digest, Vol 58, Issue 9

merilege at gmail.com merilege at gmail.com
Sun Apr 8 21:57:29 CEST 2012


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
> ***************************************


More information about the Pw_forum mailing list