[CPMD-list] Explanation for SYSTEM section
MENON, MAHESH
MENONM at engr.sc.edu
Mon Jan 27 17:13:43 CET 2003
Hello Colleagues,
I did not understand clearly the &SYSTEM -&END section for the following
input.
&SYSTEM
POINT GROUP
AUTO
SYMMETRY
4
CELL
2.802 1.0 5.7155 1.0 1.0 1.0 (alat=3.962,
c/a=7*sqrt(2/3))
CUTOFF
40.000
ANGSTROMS
STATES
22
SCALE
TESR
3
KPOINTS MONKHORST-PACK FULL
7 7 1
&END
The above input was from one of the examples given in Prof. Hutter's
homepage. The input says, the system is hexagonal (since SYMMETRY = 4). For
hexagonal, a = b ≠ c and Alpha = Beta= 90 and Gama = 120. But in this
example, it is taken as COS (Alpha) = 1.0, which means Alpha = 0.
Could anyone explain to me this?.. Also I would appreciate if some of you
can explain to me how the unit cell is repeated in this case.
Thanks in advance,
Sincerely,
Mahesh
More information about the CPMD-list
mailing list