Lattice vector definition in POSCAR
Posted: Wed May 30, 2007 2:41 pm
I'm having trouble setting up the unit cell for a simple monoclinic system. I have my lattice parameters from the paper.
a=12.278
b=13.882
c=6.641
beta=107.75
According to the manual, R'=x1A1+x2A2+x3A3, where A1,A2,A3 are the lattice vectors and R' is the vector of Cartesian coordinates. I thought this meant that my lattice vectors should then be:
A1= a 0 0
A2= 0 b 0
A3=c*cos(beta) 0 c*sin(beta)
or
A1=12.278 0 0
A2=0 13.882 0
A3=-2.0246 0 6.32486
when I put this in the POSCAR file I get the following:
LATTYP: Found a simple monoclinic cell.
ALAT = 15.0906737377
B/A-ratio = 0.9199059128
C/A-ratio = 1.3228787686
COS(beta) = -0.9662049023
Lattice vectors:
A1 = ( -8.2287920000, 0.0000000000, -12.6497200000)
A2 = ( 0.0000000000, -13.8820000000, 0.0000000000)
A3 = ( 6.2041880000, 0.0000000000, 18.9745800000)
Subroutine PRICEL returns:
Original cell was already a primitive cell.
What is going on? COS(beta) is way off and the ratios are way off and A1, A2, and A3 are unrecognizable to me. What am I doing wrong?
a=12.278
b=13.882
c=6.641
beta=107.75
According to the manual, R'=x1A1+x2A2+x3A3, where A1,A2,A3 are the lattice vectors and R' is the vector of Cartesian coordinates. I thought this meant that my lattice vectors should then be:
A1= a 0 0
A2= 0 b 0
A3=c*cos(beta) 0 c*sin(beta)
or
A1=12.278 0 0
A2=0 13.882 0
A3=-2.0246 0 6.32486
when I put this in the POSCAR file I get the following:
LATTYP: Found a simple monoclinic cell.
ALAT = 15.0906737377
B/A-ratio = 0.9199059128
C/A-ratio = 1.3228787686
COS(beta) = -0.9662049023
Lattice vectors:
A1 = ( -8.2287920000, 0.0000000000, -12.6497200000)
A2 = ( 0.0000000000, -13.8820000000, 0.0000000000)
A3 = ( 6.2041880000, 0.0000000000, 18.9745800000)
Subroutine PRICEL returns:
Original cell was already a primitive cell.
What is going on? COS(beta) is way off and the ratios are way off and A1, A2, and A3 are unrecognizable to me. What am I doing wrong?