The ABINIT Users Mailing List ( CLOSED )

[Anglade Pierre-Matthieu <anglade@gmail.com>]

Hi,

Could it be that you have removed too many digit when writing the
coordinates of your atoms ? For Abinit to guess correctly the
symmetries, one usually uses fractional coordinates or decimal numbers
with at least 9 significant digit.

Best,

PMA

On Fri, Nov 13, 2009 at 6:59 AM, Dev Sharma <champbond1983@gmail.com> wrote:
> hi 2 all,
>  The space group of ErVo4 is 'I 41/a' where in my output it is, space group
> P1(#1), bravis aP(primitive triclinic),
> And in the visualization, i think my structure is ok. Please help. And
> secondly, i am using the conventional unit cell, even if i am  setting
> chkprim 0 or not, it is giving the same space group. where in some other
> cases, due to multiplicity , abinit was asking for chkprim 0.
> Please help
> My input file is listed below
> Thanks in advance
> Dev
> Junior research fellow,
> University of Delhi
> India
>
>
> ndtset 1
>
>
>
>
>
> #Dataset 1 : usual self-consistent calculation
>
> kptopt1 1          # Option for the automatic generation of k points,
>
>                    # taking into account the symmetry
>
> nshiftk1 1
>
> shiftk1  0.0 0.0 0.0  # These shifts will be the same for all grids
>
>
>
> ngkpt1  1 1 1
>
> prtden1  1         # Print the density, for use by dataset 2
>
> toldfe1  1.0d-1
>
>
>
>
>
>
>
>
>
> # Definition of the unit cell
>
> #The length of the primitive vectors
>
> #                    1 Bohr=0.5291772108 Angstroms
>
> # acell 5.003000 5.003000 11.143000 Angstroms
>
> acell 9.454299 9.454299 21.057218
>
> rprim
>
>     1.000000  0.000000  0.000000
>
>     0.000000  1.000000  0.000000
>
>     0.000000  0.000000  1.000000
>
>
>
>
>
> #Definition of the atom types
>
> #      24 kind of atoms
>
> #       ['O', 'V', 'Er']
>
> ntypat 3
>
> znucl  8 23 68
>
> chkprim 0
>
> #Definition of tha atoms
>
> natom  24
>
> typat  1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3
>
> xred
>
>       0.146    0.505   0.2054
>
>       0.646    0.005   0.7054
>
>       0.354    0.495   0.7054
>
>       0.854    0.995   0.2054
>
>       0.245    0.396   0.4554
>
>       0.745    0.896   0.9554
>
>       0.255    0.604   0.9554
>
>       0.755    0.104   0.4554
>
>       0.853    0.495   0.7956
>
>       0.354    0.995   0.2946
>
>       0.646    0.505   0.2946
>
>       0.146    0.005   0.7946
>
>       0.755    0.604   0.5446
>
>       0.255    0.104   0.0446
>
>       0.745    0.396   0.0446
>
>       0.245    0.896   0.5446
>
>         0.0     0.25    0.125
>
>         0.5     0.75    0.625
>
>         0.5     0.25    0.375
>
>         0.0     0.75    0.875
>
>         0.0     0.25    0.625
>
>         0.5     0.75    0.125
>
>         0.5     0.25    0.875
>
>         0.0     0.75    0.375
>
>
>
> #Definition of the planewave basis set
>
> ecut 1.0         # Maximal kinetic energy cut-off, in Hartree
>
>
>
>
>
> #Definition of the SCF procedure
>
> nstep 100          # Maximal number of SCF cycles
>
> diemac 12.0       # Although this is not mandatory, it is worth to



-- 
Pierre-Matthieu Anglade