[Pw_forum] Wrong Symmetry

[Manu Hegde]

Hi Paolo,

Thank you very much. Here is my new input and it gives me following error,
 &CONTROL
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                      outdir = '/home/user/espresso-5.3.0/ino/' ,
                  pseudo_dir = '/home/user/espresso-5.3.0/pseudo/' ,
                      prefix = 'inouc' ,
                   verbosity = 'high' ,
 /
 &SYSTEM

                       A = 10.117,
                       space_group = 206
                         nat = 3,
                        ntyp = 3,
                     ecutwfc = 30,
 /
 &ELECTRONS
                    conv_thr = 1.D-8,
 /

ATOMIC_SPECIES
   In1  114.81800  In.pbe-d-rrkjus.UPF
   In2  114.81800  In.pbe-d-rrkjus.UPF
    O1   15.99900  O.pbe-rrkjus.UPF
ATOMIC_POSITIONS crystal
   In1      8b
   In2      24d     0.467
    O1      48f       0.391   0.154   0.382
K_POINTS automatic
  2 2 2   0 0 0
 Output error,


 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         2
     from read_cards : error #         1
     wrong number of columns in ATOMIC_POSITIONS
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Thanks
Manu

University of Waterloo


On Tue, May 31, 2016 at 3:05 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> >                        A = 10.117,
> >                        space_group = 206
> > ATOMIC_POSITIONS crystal_sg
> >    In1      0.250   0.250    0.250
> >    In2      0.467   0.000    0.255
> >     O1      0.391   0.154    0.382
>
> bixbyite?
>
> In1 8b
> In2 24d x
> O1  x y z
> (in newer versions, O1 48f x y z)
> Replace x,y,z with whatever applies. Or, find the obvious error in
> your data (the code works also with your syntax, provided input
> positions are correct).
>
> > My output is giving symmetry which is not making any sense to me. I have
> > just pasted here initial outpu also it is giving 52 atom unit cell
> actually
> > it is 92 atom unitcell.
>
> 92? 48f+24d+8b=80 in the simple cubic cell, 40 in the bcc cell
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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