[Pw_forum] error in pwcond.x calculations
ErJun Kan
erjunkan at mail.ustc.edu.cn
Mon Feb 9 17:21:48 CET 2009
Hi, Alexander,
Thank you!
I want to calculate the conductivity of GaN:Mn film.
In my case, I has used the leads same as the scattering region.
Unfortunately, it does not work.
Bests,
Erjun Kan
=============================================================
Erjun Kan
Department of Chemistry, North Carolina State University
Raleigh, North Carolina, USA
E-mail: erjunkan at mail.ustc.edu.cn or
ekan at ncsu.edu
=============================================================
In your mail:
>From: Alexander Smogunov <smogunov at sissa.it>
>Reply-To: PWSCF Forum <pw_forum at pwscf.org>
>To: pw_forum at pwscf.org
>Subject: Re: [Pw_forum] error in pwcond.x calculations
>Date:Mon, 9 Feb 2009 09:21:30 +0100
>
>Dear ErJun Kan
> What kind of system do you study?
> For conductance calculation you should have two semi-infinite
> left and right metallic leads connected by some scattering region
> which should match PERFECTLY to the leads. What are the leads and the
> scattering region in your case?
> Regards,
> Alexander
>
>
> On Saturday 07 February 2009 20:45, ErJun Kan wrote:
> > Dear all,
> >
> > I have reduced the size of cell, it still does not work.
> > what is the problem? thank you.
> > +++++++++++++++++++++++++++++++++++++++++++++++++++
> > +++++++++++++++++++++++++++++++++++++++++++++++++++
> > ! SCF calculation part:
> > # self-consistent calculation
> > &control
> > calculation='scf'
> > restart_mode='from_scratch',
> > pseudo_dir = './',
> > outdir='./'
> > prefix='gan'
> > /
> > &system
> > ibrav = 0,
> > nat = 36
> > ntyp= 3,
> > ecutwfc = 15.0,
> > nspin = 2
> > starting_magnetization(1)=0.7
> > occupations='smearing',
> > smearing='gaussian',
> > degauss=0.01
> > /
> > &electrons
> > diagonalization='$diago'
> > mixing_mode = 'plain'
> > electron_maxstep = 200
> > conv_thr = 1.0e-8
> > mixing_beta = 0.7
> > /
> > ATOMIC_SPECIES
> > Mn 54.938 Mn.pbe-sp-van.UPF
> > Ga 69.72 Ga.pbe-nsp-van.UPF
> > N 14.00 N.pbe-van_ak.UPF
> > ATOMIC_POSITIONS {angstrom}
> > Mn 1.590000000 0.000000000 -6.425908496
> > Ga 4.770000000 0.000000000 -6.425908496
> > Ga 7.950000000 0.000000000 -6.425908496
> > Ga -0.000000000 0.000000000 -3.671947712
> > Ga 3.180000000 0.000000000 -3.671947712
> > Ga 6.360000000 0.000000000 -3.671947712
> > Ga 1.590000000 0.000000000 -0.917986928
> > Ga 4.770000000 0.000000000 -0.917986928
> > Ga 7.950000000 0.000000000 -0.917986928
> > Ga -0.000000000 2.591500000 -5.507921568
> > Ga 3.180000000 2.591500000 -5.507921568
> > Ga 6.360000000 2.591500000 -5.507921568
> > Ga 1.590000000 2.591500000 -2.753960784
> > Ga 4.770000000 2.591500000 -2.753960784
> > Ga 7.950000000 2.591500000 -2.753960784
> > Ga -0.000000000 2.591500000 0.000000000
> > Ga 3.180000000 2.591500000 0.000000000
> > Ga 6.360000000 2.591500000 0.000000000
> > N -0.000000000 4.542899554 -5.507921568
> > N 3.180000000 4.542899554 -5.507921568
> > N 6.360000000 4.542899554 -5.507921568
> > N 1.590000000 4.542899554 -2.753960784
> > N 4.770000000 4.542899554 -2.753960784
> > N 7.950000000 4.542899554 -2.753960784
> > N -0.000000000 4.542899554 0.000000000
> > N 3.180000000 4.542899554 0.000000000
> > N 6.360000000 4.542899554 0.000000000
> > N 1.590000000 1.951399554 -6.425908496
> > N 4.770000000 1.951399554 -6.425908496
> > N 7.950000000 1.951399554 -6.425908496
> > N -0.000000000 1.951399554 -3.671947712
> > N 3.180000000 1.951399554 -3.671947712
> > N 6.360000000 1.951399554 -3.671947712
> > N 1.590000000 1.951399554 -0.917986928
> > N 4.770000000 1.951399554 -0.917986928
> > N 7.950000000 1.951399554 -0.917986928
> > K_POINTS (automatic)
> > 3 7 3 0 0 0
> > CELL_PARAMETERS { cubic}
> > 18.034 0.0000 0.0000
> > 0.0000 9.7980 0.0000
> > 0.0000 0.0000 15.6181
> > +++++++++++++++++++++++++++++++++++++++++++++++++++
> > +++++++++++++++++++++++++++++++++++++++++++++++++++
> > SCF calculatons show no any problems, and the total energy
> > is well converged.
> >
> > $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
> > !and the pwcond.x calculation part:
> > &inputcond
> > outdir='./',
> > prefixl='gan',
> > prefixs = 'gan'
> > tran_file='trans.gan1',
> > ikind=1,
> > iofspin = 2
> > energy0=2.95d0,
> > denergy=-0.1d0,
> > ewind=3.d0,
> > epsproj=1.d-6,
> > nz1 =6
> > /
> > 1
> > 0.0 0.0 1.0
> > 20
> > $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
> > For electric conductivity calculations, the error signals:
> >
> > k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000
> >
> > ngper, shell number = 211 62
> > ngper, n2d = 211 211
> > Application 2036109 exit signals: Killed
> > Application 2036109 resources: utime 0, stime 0
> >
> > Becasue the number of atoms is small now, I do not think the problem is
> > caused by out of memory.
> >
> > In your mail:
> > >From: Paolo Giannozzi <giannozz at democritos.it>
> > >Reply-To: PWSCF Forum <pw_forum at pwscf.org>
> > >To: ErJun Kan <erjunkan at mail.ustc.edu.cn>,
> >
> > PWSCF Forum <pw_forum at pwscf.org>
> >
> > >Subject: Re: [Pw_forum] error in pwcond.x calculations
> > >Date:Fri, 06 Feb 2009 17:23:18 +0100
> > >
> > >ErJun Kan wrote:
> > > > Application 1942431 exit codes: 139
> > > > Application 1942431 exit signals: Killed
> > >
> > > out of memory?
> > >
> > > --
> > > Paolo Giannozzi, Democritos and University of Udine, Italy
> > > _______________________________________________
> > > Pw_forum mailing list
> > > Pw_forum at pwscf.org
> > > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> > _______________________________________________
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