[Pw_forum] Xcrysden display incorrect structure (when using angstrom units)
Surender
surender_kumar at iitb.ac.in
Sun Jun 1 11:11:23 CEST 2014
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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