[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
> > > _______________________________________________
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> > > Pw_forum at pwscf.org
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> >
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