Dear pwscf users,<br><br>I  am runing in  parallel a relax conculation ,and there are some problems to ask.<br>  <br>cluster  Set up <br><br>pwscf  versin:      3.2.3<br><br> compiler:             ifort     I_fc_p_10.0.23     
mkl9.1.023<br><br>mpi:                       moich2-1.0.06<br>system :                cluster xeon 5345 (64bit)<br><br>Input <br>
&control<br>
    calculation='relax',<br>
    restart_mode='from_scratch',
<br>
    prefix='GaMnAs',<br>
    pseudo_dir = '/home/ztwang/PP',<br>
    outdir='tmp',<br>
    tprnfor=.true.,<br>
    disk_io='high',<br>
    verbosity='high',<br>
/<br>
 &system<br>
    ibrav=1, celldm(1) =
21.0,<br>
    nat=65, ntyp=3,<br>
    ecutwfc=60,<br>
    ecutrho=360.0,<br>
    starting_magnetization(1)=0.3,<br>
    starting_magnetization(2)=0.0,<br>
    nspin=2,<br>
    occupations='smearing',<br>
    degauss=0.02,
<br>
    smearing='cold',<br>
/<br>
&electrons<br>
     mixing_beta = 0.5<br>
     conv_thr =  1.0d-6<br>
     mixing_mode='local-TF'<br>
/<br>
&ions<br>
//<br>
ATOMIC_SPECIES<br>
  Mn   54.938049  MnPZus_15e.vdb.DB.UPF<br>
 Ga    69.723    Ga.pz-bhs.UPF<br>
 As   74.92160   As.pz-bhs.UPF<br>
ATOMIC_POSITIONS<br>
Mn      0.250000000     0.250000000      0.250000000<br>
Ga      0.000000000     0.000000000      0.000000000<br>
Ga      0.000000000
     0.250000000      0.250000000<br>
Ga      0.250000000     0.000000000      0.250000000<br>
Ga      0.250000000     0.250000000      0.000000000<br>
As      0.125000000     0.125000000      0.125000000<br>
As      0.125000000
     0.375000000      0.375000000<br>
As      0.375000000     0.125000000      0.375000000<br>
As      0.375000000     0.375000000      0.125000000<br>
Ga      0.000000000     0.000000000      0.500000000<br>
Ga      0.000000000
     0.250000000      0.750000000<br>
Ga      0.250000000     0.000000000      0.750000000<br>
Ga      0.250000000     0.250000000      0.500000000<br>
As      0.125000000     0.125000000      0.625000000<br>
As      0.125000000
     0.375000000      0.875000000<br>
As      0.375000000     0.125000000      0.875000000<br>
As      0.375000000     0.375000000      0.625000000<br>
Ga      0.000000000     0.500000000      0.000000000<br>
Ga      0.000000000
     0.750000000      0.250000000<br>
Ga      0.250000000     0.500000000      0.250000000<br>
Ga      0.250000000     0.750000000      0.000000000<br>
As      0.125000000     0.625000000      0.125000000<br>
As      0.125000000
     0.875000000      0.375000000<br>
As      0.375000000     0.625000000      0.375000000<br>
As      0.375000000     0.875000000      0.125000000<br>
Ga      0.000000000     0.500000000      0.500000000<br>
Ga      0.000000000
     0.750000000      0.750000000<br>
Ga      0.250000000     0.500000000      0.750000000<br>
Ga      0.250000000     0.750000000      0.500000000<br>
As      0.125000000     0.625000000      0.625000000<br>
As      0.125000000
     0.875000000      0.875000000<br>
As      0.375000000     0.625000000      0.875000000<br>
As      0.375000000     0.875000000      0.625000000<br>
Ga      0.500000000     0.000000000      0.000000000<br>
Ga      0.500000000
     0.250000000      0.250000000<br>
Ga      0.750000000     0.000000000      0.250000000<br>
Ga      0.750000000     0.250000000      0.000000000<br>
As      0.625000000     0.125000000      0.125000000<br>
As      0.625000000
     0.375000000      0.375000000<br>
As      0.875000000     0.125000000      0.375000000<br>
As      0.875000000     0.375000000      0.125000000<br>
Ga      0.500000000     0.000000000      0.500000000<br>
Ga      0.500000000
     0.250000000      0.750000000<br>
Ga      0.750000000     0.000000000      0.750000000<br>
Ga      0.750000000     0.250000000      0.500000000<br>
As      0.625000000     0.125000000      0.625000000<br>
As      0.625000000
     0.375000000      0.875000000<br>
As      0.875000000     0.125000000      0.875000000<br>
As      0.875000000     0.375000000      0.625000000<br>
Ga      0.500000000     0.500000000      0.000000000<br>
Ga      0.500000000
     0.750000000      0.250000000<br>
Ga      0.750000000     0.500000000      0.250000000<br>
Ga      0.750000000     0.750000000      0.000000000<br>
As      0.625000000     0.625000000      0.125000000<br>
As      0.625000000
     0.875000000      0.375000000<br>
As      0.875000000     0.625000000      0.375000000<br>
As      0.875000000     0.875000000      0.125000000<br>
Ga      0.500000000     0.500000000      0.500000000<br>
Ga      0.500000000
     0.750000000      0.750000000<br>
Ga      0.750000000     0.500000000      0.750000000<br>
Ga      0.750000000     0.750000000      0.500000000<br>
As      0.625000000     0.625000000      0.625000000<br>
As      0.625000000
     0.875000000      0.875000000<br>
As      0.875000000     0.625000000      0.875000000<br>
As      0.875000000     0.875000000      0.625000000<br>
K_POINTS {automatic}<br>
2 2 2 1 1 1<br>
<br>error information was found, it displyed
<br><font size="4">>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>><br>End of self-consistent calculation<br>convergence NOT achieved, stopping
<br>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>></font><br><br><font size="2">And then I  change ecutwfc=40,ecutrho=200.0
</font><br>error information was found, it displyed<br><div id="mb_0"><font size="4">>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
</font><br>%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     from cdiaghg : error #       679<br>     info =/= 0<br>%%%%%%%%%%%%%%%%%%%%%%%%%%%
<br><br>     stopping ...<br>rank 0 in job 16  node01_33013   caused collective abort of all ranks<br>  exit status of rank 0: killed by signal 9</div><font size="4">>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
</font><font size="2"><br></font><font size="4">And then I  change ecutwfc=22,ecutrho=100.0,there is also no problem.but I think total energy may be not  accurate.
</font><br><font size="2">I  wonder if this is a problem with the system or a problem of the grogram(MPI) or a problem with input setting.<br><br><br><br><br>Thank you very much </font>in advance,<br><font size="2"><br>Best  regards
<br><br><br><br><br><br></font><br>