[QE-users] Job stopped on wfcs are random step

[Aziz Ogutlu]

Hi,

When we use pw.x like this:

mpirun pw.x < scf.in > scf.out

When job comes to on scf.out file "Starting wfcs are random" step, it 
stops with segmentation fault error.

scf.in file is like this:

&CONTROL
     calculation='vc-relax',
     pseudo_dir = '/home/Research/QE/pseudo',
     outdir='./'
     prefix='fec',
     verbosity= 'high',
     wf_collect=.true.,
     tprnfor = .true.,
     tstress = .true.
/
&SYSTEM
     ibrav=0,
     nat = 4,
     ntyp = 2,
     ecutwfc = 90,
     ecutrho = 800,
     occupations = 'fixed'
     smearing = 'gauss'
     starting_magnetization(1) = 3.0
     starting_magnetization(2) = 3.0
     !noncolin =.true.
     !lspinorb =.true.
     force_symmorphic=.true.
/
&ELECTRONS
     electron_maxstep=500
     conv_thr=1d-08,
     mixing_beta=0.3d0,
     startingwfc='random'
     diagonalization='cg'
/
  &ions
   ion_dynamics='bfgs'
  /
&CELL
   cell_dynamics = 'bfgs'
  /

ATOMIC_SPECIES
  Fe 55.850 Fe.upf
  C 12.001 C.upf

ATOMIC_POSITIONS crystal
Fe           0.2500002150       0.2500002090       0.4999999625
Fe           0.7499997590       0.7499997910       0.4999999625
C            0.2499999040       0.7500000480       0.4774516038
C            0.7500000060       0.2499999030       0.5225483962

CELL_PARAMETERS angstrom
       3.4881110791       0.0000014957       0.0000000000
      -0.0000008267       3.4881110144       0.0000000000
       0.0000000000       0.0000000000      28.1175561443

K_POINTS automatic
1 1 1 0 0 0

HUBBARD (ortho-atomic)
U Fe-3d 3.0

-- 
İyi çalışmalar,
Aziz Öğütlü

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