The ABINIT Users Mailing List ( CLOSED )

[mmikami@rc.m-kagaku.co.jp]

Hi,

I do not exactly know which system you are calculating,
but it seems hexagonal. So, it might be a good idea
to increase the digits of xred.
The following e-mail might be interesting ;
http://www.abinit.org/wws/arc/forum/2003-08/msg00000.html
1/3 (2/3) could be used for 0.33333 (0.66667) etc.

Regards,
Masayoshi

On 2003.9.1, at 16:41 Asia/Tokyo, xhongjun wrote:

> Hello:
>   I want to know the space group of the system I studied,
> but I get the following
> "Symmetries : the space group has not been recognized"
> in the output file.
> Is this normal or a bug?So how can I get the space group
> of the system?
>
> My input file reads:
> toldff 5.0d-5
>
> #Definition of occupation numbers
> occopt 4
> tsmear 0.04
>
> #Definition of the k-point grid
> kptopt 1          # Option for the automatic generation of k points, 
> taking
>                   # into account the symmetry
> ngkpt  4 4 1
> nshiftk 2
> shiftk  0.5 0.0 0.0
>         0.0 0.5 0.0
> acell 3*12.46900941390533980495
> rprim
>          0.8660254037 -0.500 0.000
>          0.8660254037  0.500 0.000
>          0.000000  0.000 2.82842712474619009760
>
> ntypat 3               # There are three types of atom
> natom 21
> typat 15*1 3*2 3*3
> xred
> 0.21895 0.0000000000000000 0.9926660702015143
> 0 0.7810504209763201 0.9926660702015143
> 0.340823 0.6591768987078352 0.1569544844852325
> 0 0.3408231012921648 0.1569544844852325
> 0.333333 0.3333333333333357 0.3244222690927250
> 0 0.0000000000000000 0.3184370406339494
> 0.32133 0.0000000000000000 0.1144023099468491
> 0 0.6786691791771417 0.1144023099468491
> 0.33857 0.6614299606199239 0.2819440365858185
> 0 0.3385700791165035 0.2819440415528746
> 0.78105 0.2189495790236799 0.9926660702015143
> 0.659177 0.0000000000000000 0.1569544844852325
> 0.666667 0.6666666666666643 0.3244222690927250
> 0.678669 0.3213308208228654 0.1144023099468491
> 0.66143 0.0000000000000000 0.2819440415528746
> 0.333333 0.3333333333333357 0.4050793316269057
> 0 0.0000000000000000 0.3992189417566484
> 0.666667 0.6666666666666643 0.4050793316269057
> -0.40169396 -0.0519003712    0.9534800216094036
> -0.0519003712 0.4535941     0.9534800216094036
> 0.4535941 -0.40169396  0.9534800191258791
>
> ixc 1
> #Definition of the planewave basis set
> ecut    10.0
> #Definition of the SCF procedure
> nstep 15
> ionmov 3
> tolmxf 5.0d-4
> ntime 50
>
> Regards
> xianghjun