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
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