[Pw_forum] 回复： Pw_forum Digest, Vol 35, Issue 25
李斌
alex968873 at yahoo.com.cn
Fri May 14 09:27:49 CEST 2010
Thank you very much, Prof. Fratesi !
--- 10年5月14日，周五, pw_forum-request at pwscf.org <pw_forum-request at pwscf.org> 写道：
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> 主题: Pw_forum Digest, Vol 35, Issue 25
> 收件人: pw_forum at pwscf.org
> 日期: 2010年5月14日,周五,上午12:40
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> 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
> ?? .........................
> ?
>
>
>
>
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> ------------------------------
>
> 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
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