[Pw_forum] Xcrysden display incorrect structure (when using angstrom units)

[Paolo Giannozzi]

I am not sure that xcrysden can understand the 
"CELL_PARAMETERS {angstrom}" card, since option
"angstrom" was added quite recently

P.
On Sun, 2014-06-01 at 14:41 +0530, Surender wrote:
> Dear QE Users,
> I don't know whether it's an issue related to XCrysDen or something is
> wrong wih my QE input file. Following is the first input file
> 
> ================
>  cu.scf_bohr.in
> ================
>  &control
>     calculation='scf'
>     prefix='cu',
>     pseudo_dir='./pseudo',
>     outdir='./tmp'
>  /
>  &system
>     ibrav=0
>     ntyp= 1,
>     nat= 4,
>     ecutwfc= 50.0,
>     occupations='smearing',
>     smearing='methfessel-paxton',
>     degauss=0.005
>  /
>  &electrons
>     conv_thr = 1.0D-10
>     mixing_beta = 0.7
>  /
> ATOMIC_SPECIES
>  Cu 63.55 Cu.pz-d-rrkjus.UPF
> ATOMIC_POSITIONS {bohr}
>  Cu 0.0000 0.0000 0.0000
>  Cu 3.4155 3.4155 0.0000
>  Cu 0.0000 3.4155 3.4155
>  Cu 3.4155 0.0000 3.4155
> K_POINTS automatic
>    12 12 12 0 0 0
> CELL_PARAMETERS {bohr}
>    6.831 0.000 0.000
>    0.000 6.831 0.000
>    0.000 0.000 6.83
> ======================
> 
> I can visualize cu.scf_bohr.in using XCrysDen and everything is ok (I mean
> no overlapping atoms). But if I specify the ATOMIC_POSITIONS and CELL
> PARAMETERS in ANGSTROM (see cu.scf_angstrom.in) and visualize the
> structure then atoms start overlapping. Following is the second input file
> 
> ====================
>  cu.scf_angstrom.in
> ====================
>  &control
>     calculation='scf'
>     prefix='cu',
>     pseudo_dir='./pseudo',
>     outdir='./tmp'
>  /
>  &system
>     ibrav=0
>     ntyp= 1,
>     nat= 4,
>     ecutwfc= 50.0,
>     occupations='smearing',
>     smearing='methfessel-paxton',
>     degauss=0.005
>  /
>  &electrons
>     conv_thr = 1.0D-10
>     mixing_beta = 0.7
>  /
> ATOMIC_SPECIES
>  Cu 63.55 Cu.pz-d-rrkjus.UPF
> ATOMIC_POSITIONS {angstrom}
>  Cu 0.0000 0.0000 0.0000
>  Cu 1.8074 1.8074 0.0000
>  Cu 0.0000 1.8074 1.8074
>  Cu 1.8074 0.0000 1.8074
> K_POINTS automatic
>    12 12 12 0 0 0
> CELL_PARAMETERS {angstrom}
>    3.6148 0.0000 0.0000
>    0.0000 3.6148 0.0000
>    0.0000 0.0000 3.6148
> ========================
> 
> I don't know what's going on or did I miss something. I am using XCrysDen
> Version: 1.5.53 on Ubuntu-12.04 LTS. Any help would be appreciated.
> 
> Thanks,
> Surender
> IIT Bombay, India
> 
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