Dear VASP Users,
My first question relates to the space group of my crystal (TGS), which I have obtained in the OUTCAR file. It is known that the monoclinic space group of TGS crystal is P2_1. But the space group C_2 has been found in the corresponding OUTCAR file. Why C_2 but not P2_1?
My second question is the following. In the POSCAR file I have inserted the following information on the unit cell axes:
direct lattice vectors
9.419000000 0.000000000 0.000000000
0.000000000 12.647000000 0.000000000
-1.988800000 0.000000000 5.370600000
length of vectors
9.419000000 12.647000000 5.727012293
What means the following lines in the OUTCAR file?
LATTYP: Found a simple monoclinic cell.
ALAT = 12.0408256133
B/A-ratio = 1.0503432577
C/A-ratio = 1.3684723873
COS(beta) = -0.9669508334
Lattice vectors:
A1 = ( -8.8328000000, 0.0000000000, -8.1831000000)
A2 = ( 0.0000000000, -12.6470000000, 0.0000000000)
A3 = ( 8.8328000000, 0.0000000000, 13.9101000000)
Where I could read about the conventions on the symmetry of the unit cell and about similar questions on the unit cell geometry in VASP?
Thanks in advance for the reply.
Regards,
Bohdan Andriyevskyy
Unit cell geometry
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bandri
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Unit cell geometry
Last edited by bandri on Wed Jan 14, 2009 1:07 pm, edited 1 time in total.
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Re: Unit cell geometry
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