[Pw_forum] error in q2r.out

[degironc]

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...
>
>  
>
>
>
> ------------------------------------------------------------------------
> Ïë¼ÓÈëÂð£¿1.9ÒÚÓû§ÕýÔÚʹÓÃÍøÒ×ÓÊÏä www.126.com <http://www.126.com/>