[SIESTA-L] vib2xsf problem

2009-05-20 Thread shihitwh

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   

Then it stops.

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

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

2009-05-17 Thread apostnik

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