Monoclinic structure symmetry
Posted: Thu Nov 14, 2013 3:15 pm
Hi every one!
I'm studying a monoclinic structure: with those parameters:
a= 51.9206 0.0000 0.00000
b= 4.40250 0.0000 0.000000000000000000
c= -2.8882 0.0000 14.221509774949224250
alph=102
But when I run my calculation vasp give me a different symmetry and different parameters. Can some body explaim what is going on?
this is the result in OUTCAR
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a base centered monoclinic cell.
ALAT = 51.9205800000
B/A-ratio = 0.0847929665
C/A-ratio = 0.9832928752
COS(beta) = -0.9569838650
Lattice vectors:
A1 = ( 25.9602900000, 2.2012500000, 0.0000000000)
A2 = ( 25.9602900000, -2.2012500000, 0.0000000000)
A3 = ( -49.0323504956, 0.0000000000, -14.2215097749)
2 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple monoclinic supercell.
Subroutine GETGRP returns: Found 4 space group operations
(whereof 4 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The static configuration has the point symmetry C_2h.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a base centered monoclinic cell.
ALAT = 51.9205800000
B/A-ratio = 0.0847929665
C/A-ratio = 0.9832928752
COS(beta) = -0.9569838650
Lattice vectors:
A1 = ( 25.9602900000, 2.2012500000, 0.0000000000)
A2 = ( 25.9602900000, -2.2012500000, 0.0000000000)
A3 = ( -49.0323504956, 0.0000000000, -14.2215097749)
2 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple monoclinic supercell.
Subroutine GETGRP returns: Found 4 space group operations
(whereof 4 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The dynamic configuration has the point symmetry C_2h.
Thanks a lot for your help!
zaz
I'm studying a monoclinic structure: with those parameters:
a= 51.9206 0.0000 0.00000
b= 4.40250 0.0000 0.000000000000000000
c= -2.8882 0.0000 14.221509774949224250
alph=102
But when I run my calculation vasp give me a different symmetry and different parameters. Can some body explaim what is going on?
this is the result in OUTCAR
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a base centered monoclinic cell.
ALAT = 51.9205800000
B/A-ratio = 0.0847929665
C/A-ratio = 0.9832928752
COS(beta) = -0.9569838650
Lattice vectors:
A1 = ( 25.9602900000, 2.2012500000, 0.0000000000)
A2 = ( 25.9602900000, -2.2012500000, 0.0000000000)
A3 = ( -49.0323504956, 0.0000000000, -14.2215097749)
2 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple monoclinic supercell.
Subroutine GETGRP returns: Found 4 space group operations
(whereof 4 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The static configuration has the point symmetry C_2h.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a base centered monoclinic cell.
ALAT = 51.9205800000
B/A-ratio = 0.0847929665
C/A-ratio = 0.9832928752
COS(beta) = -0.9569838650
Lattice vectors:
A1 = ( 25.9602900000, 2.2012500000, 0.0000000000)
A2 = ( 25.9602900000, -2.2012500000, 0.0000000000)
A3 = ( -49.0323504956, 0.0000000000, -14.2215097749)
2 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple monoclinic supercell.
Subroutine GETGRP returns: Found 4 space group operations
(whereof 4 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The dynamic configuration has the point symmetry C_2h.
Thanks a lot for your help!
zaz