[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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