From: Ronald Cohen (rcohen_at_carnegiescience.edu)
Date: Tue Jul 16 2024 - 08:47:25 CDT

When I do pbc get -all for a vasp xml file, all the lattice parameters for all the frames are the same as for the first frame, though they are different in the xml file!

pbc get -all
{23.912001 23.912001 23.912001 90.000000 90.000000 90.000000} {23.912001 23.912001 23.912001 90.000000 90.000000 90.000000} {23.912001 23.912001 23.912001 90.000000 90.000000 90.000000} {23.912001 23.912001 23.912001 90.000000 90.000000 90.000000} {23.912001 23.912001 23.912001 90.000000 90.000000 90.000000} {23.912001 23.912001 23.912001 90.000000 90.000000 90.000000} {23.912001 23.912001 23.912001 90.000000 90.000000 90.000000} {23.912001 23.912001 23.912001 90.000000 90.000000 90.000000} {23.912001 23.912001 23.912001 90.000000 90.000000 90.000000} {23.912001 23.912001 23.912001 90.000000 90.000000 90.000000} {23.912001 23.912001 23.912001 90.000000 90.000000 90.000000} {23.912001 23.912001 23.912001 90.000000 90.000000 90.000000} {23.912001 23.912001 23.912001 90.000000 90.000000 90.000000} {23.912001 23.912001 23.912001 90.000000 90.000000 90.000000} {23.912001 23.912001 23.912001 90.000000 90.000000 90.000000} {23.912001 23.912001 23.912001 90.000000 90.000000 90.000000} {23.912001 23.912001 23.912001
90.000000 90.000000 90.000000} {23.912001 23.912001 23.912001 90.000000 90.000000 90.000000} {23.912001 23.912001 23.912001 90.000000 90.000000 90.000000} {23.912001 23.912001 23.912001 90.000000 90.000000 90.000000} {23.912001 23.912001 23.912001 90.000000 90.000000 90.000000} {23.912001 23.912001 23.912001 90.000000 90.000000 90.000000} {23.912001 23.912001 23.912001 90.000000 90.000000 90.000000} {23.912001 23.912001 23.912001 90.000000 90.000000 90.000000} {23.912001 23.912001 23.912001 90.000000 90.000000 90.000000} {23.912001 23.912001 23.912001 90.000000 90.000000 90.000000} {23.912001 23.912001 23.912001 90.000000 90.000000 90.000000} {23.912001 23.912001 23.912001 90.000000 90.000000 90.000000} {23.912001 23.912001 23.912001 90.000000 90.000000 90.000000} {23.912001 23.912001 23.912001 90.000000 90.000000 90.000000} {23.912001 23.912001 23.912001 90.000000 90.000000 90.000000} {23.912001 23.912001 23.912001 90.000000 90.000000 90.000000} {23.912001 23.912001 23.912001 90.000000 90.000000 90.0!
 00000}
vmd >
but in xml:
starting frame 1:
<primitive_cell>
  <structure name="primitive_cell" >
   <crystal>
    <varray name="basis" >
     <v> 23.91200000 0.00000000 0.00000000 </v>
     <v> 0.00000000 23.91200000 0.00000000 </v>
     <v> 0.00000000 0.00000000 23.91200000 </v>
    </varray>
end frame:
structure name="finalpos" >
  <crystal>
   <varray name="basis" >
    <v> 22.92074161 -0.00000810 0.00000367 </v>
    <v> 0.00000000 22.92074291 -0.00000149 </v>
    <v> 0.00000000 -0.00000000 22.92074175 </v>
   </varray>

This is:
VMD for LINUXAMD64, version 1.9.4a57 (April 27, 2022)
the same thing happens for:
VMD for LINUXAMD64, version 1.9.3 (November 30, 2016)

Sincerely,

Ron Cohen