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<P>Dear all,</P>
<P>when I doing a phonon spectra test of a primitive tetragonal
lattice with 4*4*4 uniform q grid, the nscf and the phonon calculation
is right. but when I perform q2r.x, the program stopped, the
error message said:</P>
<P>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR>
task #**********<BR> from init : error
# 197<BR>
missing
q-point(s)!<BR> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR></P>
<P>my input file is like this</P>
<P> &input<BR> nr1=4, nr2=4, nr3=4, zasr=.true.,
fild='test444.fc'<BR> /<BR> 18<BR> test.dynG<BR> dyn.0.2500000,0.0000000,0.0000000<BR> dyn.0.5000000,0.0000000,0.0000000<BR> dyn.0.2500000,0.2500000,0.0000000<BR> dyn.0.5000000,0.2500000,0.0000000<BR> dyn.0.5000000,0.5000000,0.0000000<BR> dyn.0.0000000,0.0000000,0.1745709<BR> dyn.0.2500000,0.0000000,0.1745709<BR> dyn.0.5000000,0.0000000,0.1745709<BR> dyn.0.2500000,0.2500000,0.1745709<BR> dyn.0.5000000,0.2500000,0.1745709<BR> dyn.0.5000000,0.5000000,0.1745709<BR> dyn.0.0000000,0.0000000,0.3491419<BR> dyn.0.2500000,0.0000000,0.3491419<BR> dyn.0.5000000,0.0000000,0.3491419<BR> dyn.0.2500000,0.2500000,0.3491419<BR> dyn.0.5000000,0.2500000,0.3491419<BR> dyn.0.5000000,0.5000000,0.3491419<BR><BR>-----------------------------------</P>
<P>I calculate the phonon spectra of another lattice, just change the
lattice constants, atomic species and q vector, the spectra is right. so
what's wrong with it?</P>
<P>thank you in
advance.<BR></P></DIV>Best,<BR><BR><BR>==============================================
<DIV></DIV>Jian SUN
<DIV></DIV>Physics Dept. of Nanjing University
<DIV></DIV>National Lab. of Solid State Microstructures
<DIV></DIV>22 Hankou Road, Gulou District
<DIV></DIV>Nanjing, Jiangsu Province
<DIV></DIV>210093
<DIV></DIV>China
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