[Pw_forum] error in pwcond.x calculations

[ErJun Kan]

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
>