the total number of q-points you are processing is 58=2x29 . This does not look like a sensible number for a three-dimendional grid. As the code tries to suggest some q-point is probably missing in the list. hope this helps, stefano
wangjunjie1981_0 wrote: > Dear All > I am calculating phonon spectra,but the error emerges in q2r.out. > This is q2r.out file. > reading dyn.mat. from file > dis.dynG > macroscopic fields = T > 5.93195 0.00000 0.00000 > 0.00000 5.93195 0.00000 > 0.00000 0.00000 5.43804 > na= 1 > 0.91901 0.00000 0.00000 > 0.00000 0.91901 0.00000 > 0.00000 0.00000 1.00306 > na= 2 > 0.89691 0.00000 0.00000 > 0.00000 0.89691 0.00000 > 0.00000 0.00000 0.41895 > na= 3 > 0.89691 0.00000 0.00000 > 0.00000 0.89691 0.00000 > 0.00000 0.00000 0.41895 > na= 4 > -2.71321 0.00000 0.00000 > 0.00000 -2.71321 0.00000 > 0.00000 0.00000 -1.84182 > nqs= 1 > q= 0.00000000 0.00000000 0.00000000 > reading dyn.mat. from file > dis.dyn_2 > nqs= 6 > q= 0.25000000 0.14433760 0.00000000 > q= 0.25000000 -0.14433760 0.00000000 > q= -0.25000003 0.14433755 0.00000000 > q= 0.00000003 -0.28867515 0.00000000 > q= -0.25000003 -0.14433755 0.00000000 > q= 0.00000003 0.28867515 0.00000000 > reading dynmat. from file > dis.dyn_3 > nqs= 3 > q= 0.50000000 0.28867510 0.00000000 > q= 0.50000000 -0.28867510 0.00000000 > q= -0.00000003 -0.57735025 0.00000000 > reading dyn.mat. from file > dis.dyn_4 > nqs= 6 > q= 0.25000000 0.43301270 0.00000000 > q= 0.25000000 -0.43301270 0.00000000 > q= -0.50000000 0.00000000 0.00000000 > q= -0.25000000 -0.43301270 0.00000000 > q= -0.25000000 0.43301270 0.00000000 > q= 0.50000000 0.00000000 0.00000000 > reading dyn.mat. from file > dis.dyn_5 > nqs= 2 > q= 0.00000000 0.00000000 0.23408280 > q= 0.00000000 0.00000000 -0.23408280 > reading dyn.mat. from file > dis.dyn_6 > nqs= 6 > q= 0.25000000 0.14433760 0.23408280 > q= 0.25000000 -0.14433760 -0.23408280 > q= -0.25000003 0.14433755 0.23408280 > q= 0.00000003 -0.28867515 0.23408280 > q= -0.25000003 -0.14433755 -0.23408280 > q= 0.00000003 0.28867515 -0.23408280 > reading dyn.mat. from file > dis.dyn_7 > nqs= 6 > q= 0.50000000 0.28867510 0.23408280 > q= 0.50000000 -0.28867510 -0.23408280 > q= -0.49999997 0.28867515 0.23408280 > q= -0.00000003 -0.57735025 0.23408280 > q= -0.49999997 -0.28867515 -0.23408280 > q= -0.00000003 0.57735025 -0.23408280 > reading dyn.mat. from file > dis.dyn_8 > nqs= 12 > q= 0.25000000 0.43301270 0.23408280 > q= 0.25000000 -0.43301270 -0.23408280 > q= -0.50000000 0.00000000 0.23408280 > q= 0.25000000 -0.43301270 0.23408280 > q= -0.50000000 0.00000000 -0.23408280 > q= 0.25000000 0.43301270 -0.23408280 > q= -0.25000000 -0.43301270 -0.23408280 > q= -0.25000000 0.43301270 0.23408280 > q= 0.50000000 0.00000000 -0.23408280 > q= -0.25000000 0.43301270 -0.23408280 > q= 0.50000000 0.00000000 0.23408280 > q= -0.25000000 -0.43301270 0.23408280 > reading dyn.mat. from file > dis.dyn_9 > nqs= 1 > q= 0.00000000 0.00000000 0.46816550 > reading dyn.mat. from file > dis.dyn_10 > nqs= 6 > q= 0.25000000 0.14433760 0.46816550 > q= 0.25000000 -0.14433760 -0.46816550 > q= -0.25000003 0.14433755 0.46816550 > q= 0.00000003 -0.28867515 0.46816550 > q= -0.25000003 -0.14433755 -0.46816550 > q= 0.00000003 0.28867515 -0.46816550 > reading dyn.mat. from file > dis.dyn_11 > nqs= 3 > q= 0.50000000 0.28867510 0.46816550 > q= 0.50000000 -0.28867510 -0.46816550 > q= -0.00000003 -0.57735025 0.46816550 > reading dyn.mat. from file > dis.dyn_12 > nqs= 6 > q= 0.25000000 0.43301270 0.46816550 > q= 0.25000000 -0.43301270 -0.46816550 > q= -0.50000000 0.00000000 0.46816550 > q= -0.25000000 -0.43301270 -0.46816550 > q= -0.25000000 0.43301270 0.46816550 > q= 0.50000000 0.00000000 -0.46816550 > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from init : error # 1 > missing q-point(s)! > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > 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... > > > > > > ------------------------------------------------------------------------ > ??????????1.9?????????????????????? www.126.com <http://www.126.com/>
