VMD-L Mailing List
From: Ronald Cohen (rcohen_at_carnegiescience.edu)
Date: Tue Jul 16 2024 - 08:47:25 CDT
- Next message: Ronald Cohen: "Re: pbc get -all fails"
- Previous message: Vermaas, Josh: "Re: PBC issue"
- Next in thread: Ronald Cohen: "Re: pbc get -all fails"
- Reply: Ronald Cohen: "Re: pbc get -all fails"
- Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]
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
- Next message: Ronald Cohen: "Re: pbc get -all fails"
- Previous message: Vermaas, Josh: "Re: PBC issue"
- Next in thread: Ronald Cohen: "Re: pbc get -all fails"
- Reply: Ronald Cohen: "Re: pbc get -all fails"
- Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]