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[Masayoshi Mikami <mmikami@rc.m-kagaku.co.jp>]

Did you read my previous suggestions ???
http://www.abinit.org/wws/arc/forum/2007-05/msg00093.html
(I am very very sad ... I might not reply to you anymore... ;-) )

Please provide the reference about the structure
of your compound "Gd-Ta-O". (GdTaO4 ?) This is what I asked !

You only set "spgroup 13" but this may not be enough.
As I said, there are some settings for # 13.
I will show you the space group symbols that belong
to #13. Which  symmetry does  your compound have ?

From "http://www.abinit.org/Infos_v5.3/users/spgrdescription.html";
SPGROUP          SPGAXOR         SPGORIG         BRVLTT         
        (snip)
13      1       1       1       P2/c_b1 = P12/c1        C2h4     4
13      5       1       1       P2/c_b2 = P12/n1        C2h4    4
13      6       1       1       P2/c_b3 = P12/a1        C2h4    4
13      7       1       1       P2/c_c1 = P112/a        C2h4    4
13      8       1       1       P2/c_c2 = P112/n        C2h4    4
13      9       1       1       P2/c_c3 = P112/b = P2/b         C2h4    4
13      2       1       1       P2/c_a1 = P2/b11        C2h4    4
13      3       1       1       P2/c_a2 = P2/n11        C2h4    4
13      4       1       1       P2/c_a3 = P2/c11        C2h4    4

Your input belong to P2/c_b1 case ...
If you use "prtgeo", you will find weird distances !

You need to specify "spgaxor" "spgorig" "brvltt"
as well as "spgroup 13"... (Material Studio may
automatically judge which one is natural for your input,
only with "space group 13")

Pouring oil ("Bon courage" in Chinese),
Masayoshi

On 2007/05/24, at 18:06, xd0533@163.com wrote:

> This is my input file.I use FHI Pseudopotentials(GGA).
>
>  ndtset 6
> #Definition of the unit cell and ecut,
> #for which one will have to make a convergence study
>  acell 10.1214 10.4105 9.7661
>  angdeg 90 96.69 90
>  ecut: 30    ecut+ 5
>
> #First dataset : find the optimal bond length of H2, and associated  
> total energy
> spgroup 13
>  natom 12
>  natrd  3
>  xred
> 2.5E-01     7.6511E-01   5.0E-01
> 2.5E-01    3.08600E-01   -9.8764E-019
> 1.03100E-01  8.6200E-02   2.53900E-01
> #Definition of the atom types
> ntypat 3          # There is only one type of atom
> znucl 64 73 8
> #Definition of the atoms
> typat 1 1 2 2 3 3 3 3 3 3 3 3
>
> #Definition of the k-point grid
> kptopt  1
> nshiftk 1
> shiftk  0.5 0.5 0.5  # These shifts will be the same for all grids
>
> ngkpt  4 4 4                   # Only one k point is needed for  
> isolated system,
>                            # Only one k point is needed for  
> isolated system,
>                   # taken by default to be 0.0 0.0 0.0
> ixc  11
> #Definition of the SCF procedure
> nstep 100          # Maximal number of SCF cycles
> toldfe 1.0d-5
> diemac 4.0
> diemix 1.0
>                                     Thank you!