[Pw_forum] Wrong Symmetry

[Manu Hegde]

Hi Paolo,

The primitive cell of In2O3 (bixibite) containing 40 atoms works well. But
I want to consider 80 atom unit cell, for that do I have to assume
space_group =221?. Here is my input for the 40 atom primitive cell,
 &CONTROL
                 calculation = 'relax' ,
                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 = 10.137,
                       space_group =206,
                         nat = 3,
                        ntyp = 3,
                     ecutwfc = 33,

 /
 &ELECTRONS
                    conv_thr = 1.D-6,
                    mixing_beta=0.5
 /
 &IONS
/
ATOMIC_SPECIES
   In1  114.81800  In.pbe-dn-kjpaw_psl.0.2.2.UPF
   In2  114.81800  In.pbe-dn-kjpaw_psl.0.2.2.UPF
    O1   15.99900  O.pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS crystal_sg
In1      8b
In2      24d      0.4668
O1       0.3905   0.1529  0.3832

K_POINTS automatic
 2 2 2   0 0 0

Thanks and Regards,
Manu

University of Waterloo


On Tue, May 31, 2016 at 4:18 PM, Manu Hegde <mhegde at uwaterloo.ca> wrote:

> Hi Paolo,
>
> Thank you very much!. Now it is working without an error!. I got it.
>
>
> Regards,
> Manu
>
> University of Waterloo
>
> On Tue, May 31, 2016 at 4:12 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
> wrote:
>
>> >> O1  x y z
>> >> (in newer versions, O1 48f x y z)
>>
>> *** IN NEWER VERSIONS ***. Your version is not new.
>> --
>> 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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