[Pw_forum] error in q2r.out
wangjunjie1981_0
wangjunjie1981_0 at 163.com
Tue Feb 27 06:05:13 CET 2007
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 dyn.mat. 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...
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