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<div class="moz-cite-prefix">dear Sanjeev,<br>
<br>
matdyn computes the weight of the contribution of a pair of atoms
to the dynamical matrix on the basis of their separation. the
weight is 1 if the separation is inside an expanded Wigner-Seitz
cell, 0 if it is outside and an appropriate fraction if it is ON
one or more planes at the border [wsweight=1/(number_of_planes
+1]. <br>
This check is done with a threshold (10-6 in PW/src/wsweight.f90)
and for numerical reasons the result may not be correct if the
atomic coordinated are defined at the same level of accuracy.<br>
<br>
you can try to <br>
1) play with this threshold (for instance, reduce it to 10^-5) and
see if this solves the problem and results make sense.<br>
2) increase the accuracy used in atomic coordinates of your system.<br>
<br>
best <br>
<br>
stefano <br>
<br>
<br>
<br>
On 08/02/2012 08:40 AM, Sanjeev Gupta wrote:<br>
</div>
<blockquote
cite="mid:CAB4TLPLMczZWKEsanR8-pMP5Rbqf2yPmwAhiqU2wZWGZV20rRQ@mail.gmail.com"
type="cite">
<pre wrap="">Dear PWSCF user
Greetings
*For Phonon calculation:*
After successfully running q2r.in. But matdyn.in running
&input
amass(1)=65.409,
amass(2)=15.9994,
asr='crystal',
flfrc='zno.fc',
flfrq='zno.freq'
/
...............
.............
I am getting this error like this
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 0
from frc_blk : error # 1
wrong total_weight
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Please suggest me.
Best Regards
Sanjeev
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