[Pw_forum] hi, I want to ask how to construct R-3c symmetry structure?
Axel Kohlmeyer
akohlmey at cmm.chem.upenn.edu
Fri Nov 23 05:43:24 CET 2007
On Nov 22, 2007 9:56 PM, <r95222066 at ntu.edu.tw> wrote:
> Hello,
> I want to ask how to construct R-3c symmetry ? I have used wien2k
> to construct
> hexegonal and rhombohedral structure on Ca3Co2O6,and I write the
> position to scf file.
> But the scf.out file appeal "no symmetry" message!!
hi!
this is no surprise. please read the INPUT_PW
file more carefully and understand the difference
between alat and cystal units of the ATOMIC_POSITIONS
section of the input.
cheers,
axel.
> Here is my input data:
> ----------------------------------------------------------------------
> (a) Ca3Co2O6 hexagonal structure scf file
> ibrav = 4, celldm(1) =17.1228,celldm(3)=1.1441342,
> nat= 66, ntyp= 3,nspin=2,
> ATOMIC_POSITIONS
> Ca 0.369000 0.000000 0.250000
Cartesian axes
[...]
> site n. atom positions (a_0 units)
> 1 Ca tau( 1) = ( 0.6190000 0.8810000 0.2500000 )
> -----------------------------------------------------------------------------
>
> Thanks for your help
> Bing-Hong Chen
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
--
=======================================================================
Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu
Center for Molecular Modeling -- University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.
More information about the Pw_forum
mailing list