[Pw_forum] error in pwcond.x calculations

[Alexander Smogunov]

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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