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

[Paolo Giannozzi]

On 07/10/2023 09:11, Aziz Ogutlu wrote:

> 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.

1.) out of memory (unlikely for such a small case)
2.) bad compilation, or mathematical libraries not suitable for your 
hardware

Paolo

> 
> 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
> 

-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216