[Pw_forum] problems about the structure

[li yan]

dear all,
         I'm doing the calculation about the scf CuI (P21/M). But the Sym.Ops. in the output file is not constent with that in Materials studio or Wien2k. My input file for pwscf is 
   &control
    calculation='scf',
    restart_mode='from_scratch',
    prefix='cui'
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
    tstress=.t.,
    tprnfor=.t.
 /
 &system
    ibrav = 14, celldm(1) =celldm(1) =6.779395,celldm(2) =1.11291986,celldm(3)=1.47949825,celldm(4)=-0.146169358,  nat=  4, ntyp= 2,
    ecutwfc=100,
/
 &electrons
    mixing_beta = 0.7
    conv_thr =  1.0d-8
 /
ATOMIC_SPECIES
 Cu  107.87  cu.cpi.UPF
 I   126.90  i.cpi.UPF
ATOMIC_POSITIONS {crystal}
 Cu    0.815700000   0.75000000   0.77970000
 Cu    0.184300000   0.25000000   0.22030000
 I    0.300400000   0.25000000   0.71340000
 I    0.699600000   0.75000000   0.28660000
K_POINTS {automatic}
8 8 6 0 0 0
EOF
and the  Sym.Ops. in the output file cui.scf.out is 2 (with inversion), while it is 4 in Materials studio or Wien2k.
  could you please tell me the reason about this difference?
  best regards.

		
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