Dear users,
I'm computing the anharmonic scattering time for bulk Silicon. While pw and
ph work as expected, d3 crashes. It seems there is some missing
parameter. Is "fild0rho" necessary? Below are the scripts.
Any help is greatly appreciated.
Thanks,
Giuseppe
*si.pw.in:*
&system
ibrav=2, celldm(1)=10.20, nat=2, ntyp=1,
ecutwfc =16.0
/
&electrons
conv_thr = 1.0d-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
Si 28.0855 Si.vbc.UPF
ATOMIC_POSITIONS
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS
10
0.1250000 0.1250000 0.1250000 1.00
0.1250000 0.1250000 0.3750000 3.00
0.1250000 0.1250000 0.6250000 3.00
0.1250000 0.1250000 0.8750000 3.00
0.1250000 0.3750000 0.3750000 3.00
0.1250000 0.3750000 0.6250000 6.00
0.1250000 0.3750000 0.8750000 6.00
0.1250000 0.6250000 0.6250000 3.00
0.3750000 0.3750000 0.3750000 1.00
0.3750000 0.3750000 0.6250000 3.00
*si.ph.in:*
phonons of Si
&inputph
tr2_ph=1.0d-14,
ldisp=.true.,
nq1=4, nq2=4, nq3=4
amass(1)=28.0855,
amass(2)=28.0855,
prefix='PH',
outdir='tmp/',
fildyn='si.dyn',
fildrho = 'si.drho',
/
*si.d3.in:*
anharm at the X-point
&inputph
prefix = 'PH',
fildrho = 'si.din',
amass(1) = 28.0855,
amass(2) = 28.0855,
outdir = 'tmp/',
fildyn = 'si.anh',
/
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