<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>
<a style="font-size:12px;line-height:15px; color:#000; text-decoration:none" href="http://www.126.com/" target="_blank">想加入吗？1.9亿用户正在使用网易邮箱 <span style="font-family:Tahoma; text-decoration:underline; color:blue">www.126.com</span> </a>