[Pw_forum] Another question about building a spinel structure

[Chaohao Hu]

Dear pwscf users,
Now I want to visualize a spinel structure Al2MgO4 (space group: F-3dm; 227) 
using XCrySDen. But I can not visualize it rightly. My input files are enclosed 
here. Please you help me anlysis it.
=======================================
cat > spinel.scf.in << EOF
 &control
    calculation='scf'
    restart_mode='from_scratch',
    tstress = .true.
    tprnfor = .true.
    prefix='spinel',
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
 /
 &system    
    ibrav=  2, celldm(1) =15.2595, nat=  14, ntyp= 3,
    ecutwfc =36.0
 /
 &electrons
    conv_thr =  1.0d-8
    mixing_beta = 0.7
 /
ATOMIC_SPECIES
 Mg  24.305  Mg.pw91-np-van.UPF
 Al  26.982  Al.pw91-n-van.UPF
 O   15.9994 O.pbe-van_ak.UPF   
ATOMIC_POSITIONS
Mg	0.125	0.125	0.125
Mg	-0.125	-0.125	-0.125
Al	0.5	0.5	0.5
Al	0	0.5	0.5
Al	0.5	0	0.5
Al	0.5	0.5	0
O	0.236	0.236	0.236
O	-0.208	0.236	0.236
O	0.236	-0.208	0.236
O	0.236	0.236	-0.208
O	-0.236	-0.236	-0.236
O	0.208	-0.236	-0.236
O	-0.236	0.208	-0.236
O	-0.236	-0.236	0.208
K_POINTS {automatic}
 5 5 5 1 1 1
EOF
==========================================

However, when I change  "ibrav" from 2 to 0, some error information always 
appears as following:
========================
invalid number: incomprehensible list input
apparent state: unit 5 (unnamed)
last format: list io
lately reading sequential formatted external IO
========================

cat > spinel.scf.in << EOF
 &control
    calculation='scf'
    restart_mode='from_scratch',
    tstress = .true.
    tprnfor = .true.
    prefix='spinel',
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
 /
 &system    
    ibrav=  0, celldm(1) =15.259, nat=  14, ntyp= 3,
    ecutwfc =36.0
 /
 &electrons
    conv_thr =  1.0d-8
    mixing_beta = 0.7
 /
ATOMIC_SPECIES
 Mg  24.305  Mg.pw91-np-van.UPF
 Al  26.982  Al.pw91-n-van.UPF
 O   15.9994 O.pbe-van_ak.UPF   
ATOMIC_POSITIONS
Mg	0.125	0.125	0.125
Mg	-0.125	-0.125	-0.125
Al	0.5	0.5	0.5
Al	0	0.5	0.5
Al	0.5	0	0.5
Al	0.5	0.5	0
O	0.236	0.236	0.236
O	-0.208	0.236	0.236
O	0.236	-0.208	0.236
O	0.236	0.236	-0.208
O	-0.236	-0.236	-0.236
O	0.208	-0.236	-0.236
O	-0.236	0.208	-0.236
O	-0.236	-0.236	0.208
K_POINTS {automatic}
 5 5 5 1 1 1
CELL_PARAMETERS
 0.0000 0.5000 0.5000
 0.5000 0.0000 0.5000
 0.5000 0.5000 0.0000
EOF
===========================================
How to solve this problem?

Best regards,
Chaohao

============================================================
Dr. Chaohao Hu
Institute of Metal Research, Chinese Academy of Sciences--IMR
Wenhua Road, 72
110016, Shenyang, Liaoning (China)
Phone: +86-024-23971641
Email: chhu at imr.ac.cn