When I finished my 'scf' and 'nscf' calculations, I entered the folder '*.save' and run 'p2y'. It shows that error:
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<---> DBs path set to .
<---> detected QE data format: qexsd
<---> == PWscf v.6.x generated data (QEXSD fmt) ==
<---> Header/K-points/Energies...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine qexsd_read_symmetry (2):
fmt problem
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
application called MPI_Abort(MPI_COMM_WORLD, 2) - process 0
[unset]: write_line error; fd=-1 buf=:cmd=abort exitcode=2
:
system msg for write_line failure : Bad file descriptor
I will attach my 'scf.inp' and 'nscf.inp'
scf.inp:
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&CONTROL
calculation='scf', disk_io='low', prefix='alb2',
pseudo_dir='../../pse', outdir='./tmp', verbosity='high'
tprnfor=.true., tstress=.true.,
wf_collect=.true.,nstep = 200,
etot_conv_thr = 1.0d-6,forc_conv_thr = 1.0d-5
/
&SYSTEM
ibrav= 4,
nat= 3, ntyp= 2,
celldm(1) =5.6211,
celldm(3) = 6.723,
occupations = 'smearing', smearing = 'mp', degauss = 0.05,
ecutwfc= 80, ecutrho = 320,
! assume_isolated='2D',
force_symmorphic=.true.,
/
&ELECTRONS
conv_thr = 1.0d-9,
mixing_beta = 0.7d0,
diagonalization = 'david'
/
&IONS
ion_dynamics='damp'
/
&CELL
press = 0.00 ,
press_conv_thr=0.1
cell_dynamics = 'bfgs' ,
cell_dofree = '2Dxy',
/
ATOMIC_SPECIES
Al 26.981539 Al_ONCV_PBE-1.2.upf
B 10.811 B_ONCV_PBE-1.2.upf
ATOMIC_POSITIONS (crystal)
Al 0.0000000000 -0.0000000000 0.0306032265
B 0.3333333433 0.6666666866 0.1020700413
B 0.6666666865 0.3333333433 0.1020700413
K_POINTS {automatic}
12 12 1 1 1 1
Code: Select all
&CONTROL
calculation='nscf', disk_io='low', prefix='alb2',
pseudo_dir='../../pse', outdir='./tmp', verbosity='high'
tprnfor=.true., tstress=.true.,
wf_collect=.true.,nstep = 200,
etot_conv_thr = 1.0d-6,forc_conv_thr = 1.0d-5
/
&SYSTEM
ibrav= 4,
nat= 3, ntyp= 2,
celldm(1) =5.6211,
celldm(3) = 6.723,
occupations = 'smearing', smearing = 'mp', degauss = 0.05,
ecutwfc= 80, ecutrho = 320,
! assume_isolated='2D',
force_symmorphic=.true.,nbnd = 48,
/
&ELECTRONS
conv_thr = 1.0d-9,
mixing_beta = 0.7d0,
diagonalization = 'david'
diago_thr_init=5.0e-6,
diago_full_acc=.true.
/
&IONS
ion_dynamics='damp'
/
&CELL
press = 0.00 ,
press_conv_thr=0.1
cell_dynamics = 'bfgs' ,
cell_dofree = '2Dxy',
/
ATOMIC_SPECIES
Al 26.981539 Al_ONCV_PBE-1.2.upf
B 10.811 B_ONCV_PBE-1.2.upf
ATOMIC_POSITIONS (crystal)
Al 0.0000000000 -0.0000000000 0.0306032265
B 0.3333333433 0.6666666866 0.1020700413
B 0.6666666865 0.3333333433 0.1020700413
K_POINTS {automatic}
48 48 1 1 1 1
Looking forward to your reply.