Dear,
I am trying the qe5.1 to calculate the phonon dos and phonon
dispersion curve of a crystal compound. First, geometry structrue and a single
Energy calculation were ran sucessfully. Next, WHen i began the dynamtrxi
calculation, there is a problem.
pesudo potential files:
Cu.pbe-mt_fhi.UPF, S.pbe-mt_fhi.UPF, V.pbe-mt_fhi.UPF
my cu3vs4.ph.in file contents:
phonon for cu3vs4
&inputph
tr2_ph=1.0d-14,
prefix='cu3vs4',
amass(1)=63.54,
amass(2)=50.9415,
amass(3)=32.06,
outdir='./',
fildyn='cu3vs4.dyn',
trans=.true.,
ldisp=.true.
nq1=5, nq2=5, nq3=5,
/
and it gives wrong results:
task # 6
from phq_readin : error # 1
pw.x run with a different number of processors. Use wf_collect=.true.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
so i add the "wf_collect=.true." in the cu3vs4.ph.in files,and run the
order "mpirun -np 8 ph.x < cu3vs4.ph.in > cu3vs4.ph.out", it still can not work
and shows:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 4
from phq_readin : error # 19
reading inputph namelist
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
how can i conquer the problem ? Please help me , thanks a lot!
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