[Pw_forum] symmetries
Elwira
elwira at fy.chalmers.se
Tue Jan 14 11:21:54 CET 2003
Hello,
I've tried to perform calculations for hcp system but the results didn't
look good and in the output file I found message: No symmetry!
I prepared a test runs with ibrav=4 or ibrav=0. Here below I attach my
input file:
----------------
Si
Silicon
&input
ibrav= 0, celldm(1) =6.9409, nat= 2, ntyp= 1,
pseudop(1) = 'Cu_ca_vdb.vdb',
pseudo_dir = '/kfs/home/e/elwiraw/Pseudo//',
tmp_dir='/kfs/home/e/elwiraw/SWAP/Cu/',
ecut(1) =25, dual=12.0,
beta(1) = 0.7,
tr2 = 1.0d-16,
lforce=.true., lstres=.true.,
filpun='cupun', output_pot='cupot',
degauss=0.02, ngauss=1,
&end
1.0 0.0 0.0
0.5 0.86602540 0.0
0.0 0.0 1.64
hexagonal
0.00 0.00 0.00 1
0.33333333333333333 0.3333333333333333 0.50 1
'Cu' 1 1 1.0
0
4 4 4 0 0 0
-----------------
I know it's not a physical system ;)) but I'm only interested in
figuring out why there are no symmetries and what kind of lattice is
defined that way.
I'll appreciate any help.
Best wishes,
Elwira
More information about the users
mailing list