[Pw_forum] A question about Visualizing structure uing XCrySDen

[Chaohao Hu]

Dear Sir,
I want to use XCrySDen to visualize LaNi5 (Hexagonal, I=P6/mmm-191). I wrote a PW input file which is described as below, but it can not be shown as a right crystal structre. While I wrote some other input files which is about FCC or BCC structure, it runs very well. Why?

==========
 &control
    calculation = 'scf'
    restart_mode='from_scratch',
    prefix='lani5',
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
 /
 &system    
    ibrav=  4, celldm(1) =9.477, celldm(3) =0.7944, nat=  6, ntyp= 2,
    ecutwfc =26.0, ecutrho = 260.0
 /
 &electrons
    conv_thr =  1.0d-8
 /
ATOMIC_SPECIES
 La 138.91 La.Pw91.UPF
 Ni 58.69 Ni.pw91.UPF
ATOMIC_POSITIONS
 La 0.00 0.00 0.00 
 Ni 0.50 0.50 0.50
 Ni 0.50 0.00 0.50
 Ni 0.00 0.50 0.50
 Ni 0.6667 0.3333 0.00
 Ni 0.3333 0.6667 0.00
K_POINTS {automatic}
  6 6 4 1 1 1

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