[Pw_forum] relax question

[zhentang wang]

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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