<div>Dear All<br>I am calculating phonon spectra,but the error emerges in q2r.out.<br>This is q2r.out file.<br></div><div> reading dyn.mat. from file<br> dis.dynG<br> macroscopic fields = T<br> 5.93195 0.00000 0.00000<br> 0.00000 5.93195 0.00000<br> 0.00000 0.00000 5.43804<br> na= 1<br> 0.91901 0.00000 0.00000<br> 0.00000 0.91901 0.00000<br> 0.00000 0.00000 1.00306<br> na= 2<br> 0.89691 0.00000 0.00000<br> 0.00000 0.89691 0.00000<br> 0.00000 0.00000 0.41895<br> na= 3<br> 0.89691 0.00000 0.00000<br> 0.00000 0.89691 0.00000<br> 0.00000 0.00000 0.41895<br> na= 4<br> -2.71321 0.00000 0.00000<br> 0.00000 -2.71321 0.00000<br> 0.00000 0.00000 -1.84182<br> nqs= 1<br> q= 0.00000000 0.00000000 0.00000000<br> reading dyn.mat. from file<br> dis.dyn_2<br> nqs= 6<br> q= 0.25000000 0.14433760 0.00000000<br> q= 0.25000000 -0.14433760 0.00000000<br> q= -0.25000003 0.14433755 0.00000000<br> q= 0.00000003 -0.28867515 0.00000000<br> q= -0.25000003 -0.14433755 0.00000000<br> q= 0.00000003 0.28867515 0.00000000<br> reading dynmat. from file<br> dis.dyn_3<br> nqs= 3<br> q= 0.50000000 0.28867510 0.00000000<br> q= 0.50000000 -0.28867510 0.00000000<br> q= -0.00000003 -0.57735025 0.00000000<br> reading dyn.mat. from file<br> dis.dyn_4<br> nqs= 6<br> q= 0.25000000 0.43301270 0.00000000<br> q= 0.25000000 -0.43301270 0.00000000<br> q= -0.50000000 0.00000000 0.00000000<br> q= -0.25000000 -0.43301270 0.00000000<br> q= -0.25000000 0.43301270 0.00000000<br> q= 0.50000000 0.00000000 0.00000000<br> reading dyn.mat. from file<br> dis.dyn_5<br> nqs= 2<br> q= 0.00000000 0.00000000 0.23408280<br> q= 0.00000000 0.00000000 -0.23408280<br> reading dyn.mat. from file<br> dis.dyn_6<br> nqs= 6<br> q= 0.25000000 0.14433760 0.23408280<br> q= 0.25000000 -0.14433760 -0.23408280<br> q= -0.25000003 0.14433755 0.23408280<br> q= 0.00000003 -0.28867515 0.23408280<br> q= -0.25000003 -0.14433755 -0.23408280<br> q= 0.00000003 0.28867515 -0.23408280<br> reading dyn.mat. from file<br> dis.dyn_7<br> nqs= 6<br> q= 0.50000000 0.28867510 0.23408280<br> q= 0.50000000 -0.28867510 -0.23408280<br> q= -0.49999997 0.28867515 0.23408280<br> q= -0.00000003 -0.57735025 0.23408280<br> q= -0.49999997 -0.28867515 -0.23408280<br> q= -0.00000003 0.57735025 -0.23408280<br> reading dyn.mat. from file<br> dis.dyn_8<br> nqs= 12<br> q= 0.25000000 0.43301270 0.23408280<br> q= 0.25000000 -0.43301270 -0.23408280<br> q= -0.50000000 0.00000000 0.23408280<br> q= 0.25000000 -0.43301270 0.23408280<br> q= -0.50000000 0.00000000 -0.23408280<br> q= 0.25000000 0.43301270 -0.23408280<br> q= -0.25000000 -0.43301270 -0.23408280<br> q= -0.25000000 0.43301270 0.23408280<br> q= 0.50000000 0.00000000 -0.23408280<br> q= -0.25000000 0.43301270 -0.23408280<br> q= 0.50000000 0.00000000 0.23408280<br> q= -0.25000000 -0.43301270 0.23408280<br> reading dyn.mat. from file<br> dis.dyn_9<br> nqs= 1<br> q= 0.00000000 0.00000000 0.46816550<br> reading dyn.mat. from file<br> dis.dyn_10<br> nqs= 6<br> q= 0.25000000 0.14433760 0.46816550<br> q= 0.25000000 -0.14433760 -0.46816550<br> q= -0.25000003 0.14433755 0.46816550<br> q= 0.00000003 -0.28867515 0.46816550<br> q= -0.25000003 -0.14433755 -0.46816550<br> q= 0.00000003 0.28867515 -0.46816550<br> reading dyn.mat. from file<br> dis.dyn_11<br> nqs= 3<br> q= 0.50000000 0.28867510 0.46816550<br> q= 0.50000000 -0.28867510 -0.46816550<br> q= -0.00000003 -0.57735025 0.46816550<br> reading dyn.mat. from file<br> dis.dyn_12<br> nqs= 6<br> q= 0.25000000 0.43301270 0.46816550<br> q= 0.25000000 -0.43301270 -0.46816550<br> q= -0.50000000 0.00000000 0.46816550<br> q= -0.25000000 -0.43301270 -0.46816550<br> q= -0.25000000 0.43301270 0.46816550<br> q= 0.50000000 0.00000000 -0.46816550<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> from init : error # 1<br> missing q-point(s)!<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br><br></div><div> I don't know where the problems emerge.Could you give me some hints on possible causes of such problem and how to fix it? Thanks very much in advance for your kind help...<br><pre><br></pre></div><div> </div><br><!-- footer --><br><hr>
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