[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




More information about the users mailing list