Hello all,
I keep getting a mysterious error when trying to use the option
'-pw2casino' on my nscf calculations in an attempt to obtain the
wavefunctions for my system. All other calculations run smoothly, it's
only when I use pw2casino that I get this error, which occurs
immediately after all band energies have been solved:
'Program received signal SIGSEGV: Segmentation fault - invalid memory
reference.'
I've tried using '-pw2casino' for two simple test systems: a primitive
cell of bulk Si and a Si monolayer (pbe-mt_fhi psuedopotential). When I
do these calculations everything runs smoothly; I get no error and
obtain my wavefunctions.
Attached is one of the input files that DOES give me the error (PbS
supercell). I'm guessing this error arises from either the size of the
system or the psuedopotentials I'm using.
Does anyone know what the issue may be?
Thank you,
Hank Seeley
Chemistry Department, University of Oregon
&CONTROL
calculation='bands',
outdir='./outdir/',
prefix='PbS.111bulk_scell_scf',
pseudo_dir='./',
wf_collect = .true. ,
verbosity = 'high' ,
/
&SYSTEM
ibrav=0,
celldm(1)=8.014979096,
nat=24,
ntyp=2,
ecutwfc=40 ,
noncolin = .true. ,
lspinorb = .true. ,
nbnd = 336 ,
/
&ELECTRONS
/
&IONS
/
&CELL
/
CELL_PARAMETERS {alat}
1.000000000000d0 0.000000000000d0 0.000000000000d0
-1.000000000000d0 1.732050807569d0 0.000000000000d0
0.000000000000d0 0.000000000000d0 4.898979485566d0
ATOMIC_SPECIES
Pb 207.200000d0 Pb.rel-pbe-dn-kjpaw_psl.0.2.2.UPF
S 32.065000d0 S.rel-pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS {alat}
S 0.0000000000d0 0.5773502692d0 0.4082482905d0
S -0.5000000000d0 1.4433756730d0 0.4082482905d0
Pb 0.5000000000d0 0.2886751346d0 0.8164965809d0
Pb 0.0000000000d0 1.1547005384d0 0.8164965809d0
S -0.0000000000d0 -0.0000000000d0 1.2247448714d0
S -0.5000000000d0 0.8660254038d0 1.2247448714d0
Pb 0.0000000000d0 0.5773502692d0 1.6329931619d0
Pb -0.5000000000d0 1.4433756730d0 1.6329931619d0
S 0.5000000000d0 0.2886751346d0 2.0412414523d0
S 0.0000000000d0 1.1547005384d0 2.0412414523d0
Pb 0.0000000000d0 -0.0000000000d0 2.4494897428d0
Pb -0.5000000000d0 0.8660254038d0 2.4494897428d0
S 0.0000000000d0 0.5773502692d0 2.8577380332d0
S -0.5000000000d0 1.4433756730d0 2.8577380332d0
Pb 0.5000000000d0 0.2886751346d0 3.2659863237d0
Pb 0.0000000000d0 1.1547005384d0 3.2659863237d0
S 0.0000000000d0 -0.0000000000d0 3.6742346142d0
S -0.5000000000d0 0.8660254038d0 3.6742346142d0
Pb 0.0000000000d0 0.5773502692d0 4.0824829046d0
Pb -0.5000000000d0 1.4433756730d0 4.0824829046d0
S 0.5000000000d0 0.2886751346d0 4.4907311951d0
S -0.0000000000d0 1.1547005384d0 4.4907311951d0
Pb -0.0000000000d0 -0.0000000000d0 4.8989794856d0
Pb -0.5000000000d0 0.8660254038d0 4.8989794856d0
K_POINTS automatic
1 1 1 0 0 0
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