[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




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