[SIESTA-L] vib2xsf problem

[shihitwh]

Hi,everyone:
When I deal with the MD.type of run FC, I get a problem of vibrator.
 [siesta]$ vibrator  in.fdf
redata: System Name  = Mg(BH4)2 

 
redata: System Label = MgBH42  
Number of Atoms  =44


chkdim: ERROR: In vibrator, dimension maxa =  12. It must be at least   
44


Then it stops.

Can you help me? And I want to know how to calculate and plot phonon dos.
Best Wishes
Shi
   2009.5.21
   



穿越地震带 纪念汶川地震一周年


穿越地震带 纪念汶川地震一周年


穿越地震带 纪念汶川地震一周年


穿越地震带 纪念汶川地震一周年


穿越地震带 纪念汶川地震一周年

Re: [SIESTA-L] vib2xsf problem

[apostnik]

 Hi,everybody

Hi, Shi

   I use vib2xsf to visualize the phonons ,but I get some Problems.
  First mode : 27
   Last mode : 28
   Cannot vizualize for q.ne.0 !
 Then it stops.
 Can you help me?

Yes. It stops because the script cannot vizualize eigenvecors
for q different from (0,0,0). The reason is that these eigenvectors
might be complex. The test and the resulting message are introduced
in order to warn you. Sorry if the message is not explicit enough.
In order to avoid this problem, please pass to vib2xsf
only eigenvectors calculated for q=(0,0,0).
(If your .vectors file contains the results over many q-points,
remove those which correspond to other q values than zero).

Best regards

Andrei Postnikov