I am sorry for my careless mistake. "ATOMIC_POSITIONS" should be set to
"crystal"
option. Now this structure is OK. However, for the case of "ibrav= 0", I still
can not solve it.
>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
>
>
>
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>
Thanks in advance.
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
