[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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>
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