[Pw_forum] error in pwcond.x calculations
Manoj Srivastava
manoj at phys.ufl.edu
Mon Feb 9 17:32:50 CET 2009
Hey Erjun, Alexander,
I have noticed one thing that is odd. For ewind =3, or any value of it
less than 100, the code does basis reduction, which is not happening in
this case. have a look at this-
ngper, shell number = 211 62
ngper, n2d = 211 211
So, i think something is wrong with ewind. I would suggest trying some
other values of ewind and see what happenes.
Regards,
Manoj Srivastava
Department of Physics
University of Florida
On Tue, 10 Feb 2009, ErJun Kan wrote:
> 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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