[Pw_forum] relax question

zhentang wang wangzhentang at gmail.com
Thu Dec 20 07:19:25 CET 2007


Dear stefano

Thank for you answer ,but I check that the  atomic configuration by use of
xcrysden and  find non atoms overlap. But when I use one cpu instead of
parallel   conculation ,there is no problem (ecutwfc=60,ecutrho=300.0. ).
Besides  ecutwfc = ?should be reasonable for Mn.

parallel   conculation error information is displayed
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     from cdiaghg : error #       686
     info =/= 0
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
rank 0 in job 21  node02_37027   caused collective abort of all ranks
  exit status of rank 0: killed by signal 9




Thank you very much!
Best  regards
zhentangwang

2007/12/20, zhentang wang <wangzhentang at gmail.com>:
>
> Dear stefano
>
> Thank for you answer ,but I check that the  atomic configuration by use
> of  xcrysden and  find non atoms overlap. But when I use one cpu instead
> of   parallel   conculation ,there is no problem (ecutwfc=60,ecutrho=300.0.
> ).
> Besides  ecutwfc = ?should be reasonable for Mn.
>
> parallel   conculation error information is displayed
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      from cdiaghg : error #       686
>      info =/= 0
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
> rank 0 in job 21  node02_37027   caused collective abort of all ranks
>   exit status of rank 0: killed by signal 9
>
>
>
>
> Thank you very much!
> Best  regards
> zhentangwang
>
> 2007/12/19, zhentang wang < wangzhentang at gmail.com>:
> >
> > Dear stefano
> >
> > Thank for you answer ,but I check that the  atomic configuration by use
> > of  xcrysden and  find non atoms overlap. But when I use one cpu instead
> > of   parallel   conculation ,there is no problem (ecutwfc=60,ecutrho=
> > 300.0. ).
> > Besides  ecutwfc = ?should be reasonable for Mn.
> >
> > parallel   conculation error information is displayed
> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >
> >      from cdiaghg : error #       686
> >      info =/= 0
> >
> >  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >
> >      stopping ...
> > rank 0 in job 21  node02_37027   caused collective abort of all ranks
> >   exit status of rank 0: killed by signal 9
> >
> >
> >
> >
> > Thank you very much!
> > Best  regards
> > zhentangwang
> > 2007/12/19, Stefano de Gironcoli < degironc at sissa.it>:
> > >
> > > the first error is related to a scf calculation that did not
> > > converged...this may be due to various causes. have you checked that
> > > the
> > > atomic configuration is reasonable and non atoms overlap ?
> > > the second error is an error in diagonalization ... it means that your
> > > hamiltonian is probably corrupted or very strange ... have you checked
> > >
> > > that the atomic configuration is reasonable and non atoms overlap ?
> > > 22 + 100 Ry should be reasonable for Ga and As but  are probably  too
> > > small for Mn
> > >
> > > stefano
> > >
> > >
> > > zhentang wang wrote:
> > > > Dear pwscf users,
> > > >
> > > > I  am runing in  parallel a relax conculation ,and there are some
> > > > problems to ask.
> > > >
> > > > cluster  Set up
> > > >
> > > > pwscf  versin:      3.2.3
> > > >
> > > >  compiler:             ifort     I_fc_p_10.0.23     mkl9.1.023
> > > >
> > > > mpi:                       moich2-1.0.06
> > > > system :                cluster xeon 5345 (64bit)
> > > >
> > > > Input
> > > > &control
> > > >     calculation='relax',
> > > >     restart_mode='from_scratch',
> > > >     prefix='GaMnAs',
> > > >     pseudo_dir = '/home/ztwang/PP',
> > > >     outdir='tmp',
> > > >     tprnfor=.true.,
> > > >     disk_io='high',
> > > >     verbosity='high',
> > > > /
> > > >  &system
> > > >     ibrav=1, celldm(1) = 21.0,
> > > >     nat=65, ntyp=3,
> > > >     ecutwfc=60,
> > > >     ecutrho=360.0,
> > > >     starting_magnetization(1)=0.3,
> > > >     starting_magnetization(2)= 0.0,
> > > >     nspin=2,
> > > >     occupations='smearing',
> > > >     degauss=0.02,
> > > >     smearing='cold',
> > > > /
> > > > &electrons
> > > >      mixing_beta = 0.5
> > > >      conv_thr =   1.0d-6
> > > >      mixing_mode='local-TF'
> > > > /
> > > > &ions
> > > > //
> > > > ATOMIC_SPECIES
> > > >   Mn   54.938049  MnPZus_15e.vdb.DB.UPF
> > > >  Ga    69.723    Ga.pz-bhs.UPF
> > > >  As   74.92160    As.pz-bhs.UPF
> > > > ATOMIC_POSITIONS
> > > > Mn      0.250000000     0.250000000      0.250000000
> > > > Ga      0.000000000     0.000000000      0.000000000
> > > > Ga      0.000000000      0.250000000      0.250000000
> > > > Ga      0.250000000     0.000000000      0.250000000
> > > > Ga      0.250000000     0.250000000      0.000000000
> > > > As      0.125000000     0.125000000      0.125000000
> > > > As      0.125000000      0.375000000       0.375000000
> > > > As      0.375000000     0.125000000      0.375000000
> > > > As      0.375000000     0.375000000      0.125000000
> > > > Ga      0.000000000     0.000000000      0.500000000
> > > > Ga      0.000000000       0.250000000      0.750000000
> > > > Ga      0.250000000     0.000000000      0.750000000
> > > > Ga      0.250000000     0.250000000      0.500000000
> > > > As      0.125000000     0.125000000      0.625000000
> > > > As      0.125000000      0.375000000      0.875000000
> > > > As      0.375000000     0.125000000      0.875000000
> > > > As      0.375000000     0.375000000      0.625000000
> > > > Ga      0.000000000     0.500000000       0.000000000
> > > > Ga      0.000000000      0.750000000      0.250000000
> > > > Ga      0.250000000     0.500000000      0.250000000
> > > > Ga      0.250000000     0.750000000      0.000000000
> > > > As      0.125000000      0.625000000      0.125000000
> > > > As      0.125000000      0.875000000      0.375000000
> > > > As      0.375000000     0.625000000      0.375000000
> > > > As      0.375000000     0.875000000      0.125000000
> > > > Ga      0.000000000     0.500000000      0.500000000
> > > > Ga      0.000000000      0.750000000      0.750000000
> > > > Ga      0.250000000     0.500000000      0.750000000
> > > > Ga      0.250000000     0.750000000       0.500000000
> > > > As      0.125000000     0.625000000      0.625000000
> > > > As      0.125000000      0.875000000      0.875000000
> > > > As      0.375000000     0.625000000      0.875000000
> > > > As      0.375000000      0.875000000      0.625000000
> > > > Ga      0.500000000     0.000000000      0.000000000
> > > > Ga      0.500000000      0.250000000      0.250000000
> > > > Ga      0.750000000     0.000000000      0.250000000
> > > > Ga      0.750000000     0.250000000      0.000000000
> > > > As      0.625000000     0.125000000      0.125000000
> > > > As      0.625000000      0.375000000      0.375000000
> > > > As      0.875000000     0.125000000       0.375000000
> > > > As      0.875000000     0.375000000      0.125000000
> > > > Ga      0.500000000     0.000000000      0.500000000
> > > > Ga      0.500000000      0.250000000      0.750000000
> > > > Ga      0.750000000      0.000000000      0.750000000
> > > > Ga      0.750000000     0.250000000      0.500000000
> > > > As      0.625000000     0.125000000      0.625000000
> > > > As      0.625000000      0.375000000      0.875000000
> > > > As      0.875000000     0.125000000      0.875000000
> > > > As      0.875000000     0.375000000      0.625000000
> > > > Ga      0.500000000     0.500000000      0.000000000
> > > > Ga      0.500000000      0.750000000       0.250000000
> > > > Ga      0.750000000     0.500000000      0.250000000
> > > > Ga      0.750000000     0.750000000      0.000000000
> > > > As      0.625000000     0.625000000      0.125000000
> > > > As      0.625000000       0.875000000      0.375000000
> > > > As      0.875000000     0.625000000      0.375000000
> > > > As      0.875000000     0.875000000      0.125000000
> > > > Ga      0.500000000     0.500000000      0.500000000
> > > > Ga      0.500000000      0.750000000      0.750000000
> > > > Ga      0.750000000     0.500000000      0.750000000
> > > > Ga      0.750000000     0.750000000      0.500000000
> > > > As      0.625000000     0.625000000       0.625000000
> > > > As      0.625000000      0.875000000      0.875000000
> > > > As      0.875000000     0.625000000      0.875000000
> > > > As      0.875000000     0.875000000      0.625000000
> > > > K_POINTS {automatic}
> > > > 2 2 2 1 1 1
> > > >
> > > > error information was found, it displyed
> > > > >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
> > > > End of self-consistent calculation
> > > > convergence NOT achieved, stopping
> > > > >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
> > > >
> > > > And then I  change ecutwfc=40,ecutrho=200.0
> > > > error information was found, it displyed
> > > > >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
> > > > %%%%%%%%%%%%%%%%%%%%%%%%%%
> > > >      from cdiaghg : error #       679
> > > >      info =/= 0
> > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%
> > > >
> > > >      stopping ...
> > > > rank 0 in job 16  node01_33013   caused collective abort of all
> > > ranks
> > > >   exit status of rank 0: killed by signal 9
> > > > >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
> > > > And then I  change ecutwfc=22,ecutrho= 100.0,there is also no
> > > > problem.but I think total energy may be not  accurate.
> > > > I  wonder if this is a problem with the system or a problem of the
> > > > grogram(MPI) or a problem with input setting.
> > > >
> > > >
> > > >
> > > >
> > > > Thank you very much in advance,
> > > >
> > > > Best  regards
> > > >
> > > >
> > > >
> > > >
> > > >
> > > >
> > > >
> > > ------------------------------------------------------------------------
> > > >
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> > >
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> >
>
>
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