[Pw_forum] relax question
Stefano de Gironcoli
degironc at sissa.it
Wed Dec 19 10:12:47 CET 2007
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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