The ABINIT Users Mailing List ( CLOSED )

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

Hi,

I would suggest using natrd instead of natom in your input. If I don't
mistake the following will solve your problem :

spgroup 186

ntypat 3 # 3 types of atoms

znucl  57 28 1

natrd  7  # inequivalent atoms
natom  26 # atom per cell


typat 1 3*2 3*3
xred
0            0            0.999  # La 2a
1/3          2/3          0.0011 #Ni1 2b
1/3          2/3          0.4881 #Ni2 2b
0.4999      -0.4999        1/4   #Ni3 6c
1/3          2/3          0.8203 # H1 2b
0.1593      -0.1593       0.2952 # H2 6c
0.5069      -0.5069       0.0577 # H3 6c

regards

PMA

On Mon, Oct 6, 2008 at 6:08 PM, Enrico <enrico.avenati@yahoo.com> wrote:
> Hi,
>
> i'm trying to do some calculation on LaNi5H7, but i can't make it!
>  The crystallographic data is the following
>
> space group number  :   186
> setting             :   1
> Hermann-Mauguin     :   P 6_3 m c
> Laue group          :   6/mmm
> point group         :   6mm
>
> positions
>
> 12 d   x,y,z                 -y,x-y,z              -x+y,-x,z
>       -x,-y,z+1/2           y,-x+y,z+1/2          x-y,x,z+1/2
>       -y,-x,z               -x+y,y,z              x,x-y,z
>       y,x,z+1/2             x-y,-y,z+1/2          -x,-x+y,z+1/2
>
> 6 c    x,-x,z                x,2x,z                -2x,-x,z
>       -x,x,z+1/2            -x,-2x,z+1/2          2x,x,z+1/2
>
> 2 b    1/3,2/3,z             2/3,1/3,z+1/2
>
> 2 a    0,0,z                 0,0,z+1/2
>
> I've tried to input the data of the assymetric unit as in VASP ( usually it
> doens't work in ABINIT)
>
> No   name       crystal coordinates
>                  x        y        z
>  -------------------------------------------
>  1     La     0,0000   0,0000   0,9990
>  2     NI     0,3333   0,6667   0,0110
>  3     ni     0,3333   0,6667   0,4881
>  4     ni     0,5000   0,5000   0,2500
>  5     h      0,3333   0,6667   0,8203
>  6     h      0,1593   0,8407   0,2952
>  7     h      0,5069   0,4931   0,0577
>
> It didn't worked in fact.
>
>  I tried to input the unit formula La2Ni10H14, it didn't work again cause 
> i'm
> told it takes translation into account.
> Amy inputs have been tried many times with spcgrp specified and other
> specification.
>
> In the end i tought to input LaNi5H7 with all the XRED that are not 
> originated
> by translation (+ 1/2) as shown from crystallographic data.
>
> The calculation start but the spcgrp is wrong , and if i specify it the
> calculation stop cause the symmetric images can't be found!
>
> Here follows my input, I hope you can help.
>
> Thank you very much.
>
> #UNIT CELL LaNi5H7
>
> acell  5.409 5.409 8.600 Angstr
>
> rprim
> 1 0 0
> -0.5 sqrt(0.75) 0
> 0 0 1
>
> spgroup 186
>
> ntypat 3 # 3 types of atoms
>
> znucl  57 28 1
>
> natom  13 # atom per cell
>
> typat  1 5*2 7*3# LaNi5H7
>
> xred
> 0            0            0.999  # La 2a
> 1/3          2/3          0.0011 #Ni 2b
> 1/3          2/3          0.4881 #Ni 2b
> 0.4999      -0.4999        1/4 #Ni 6c
> 0.4999       0.9888        1/4 #
> -0.9888     -0.4999       1/4 #
> 1/3          2/3          0.8203 # H 2b
> 0.1593      -0.1593       0.2952 # H 6c
> 0.1593       0.3186       0.2952 #
> -0.3186     -0.1593       0.2952#
> 0.5069      -0.5069       0.0577 # H 6c
> 0.5069       0.0038       0.0577#
> -0.0038     -0.5069       0.0577#
>
>
>
> #RECIPROCAL SPACE INTEGRETION
> kptopt 1
> ngkpt 2 2 2
>
> nshiftk 1
> shiftk 0.0 0.0 0.5
>
> nband 72
> tsmear 0.02
> occopt 4
>
> #PLANE WAVES
> ecut 100
>
> #SCF PROCEDURE
> nstep 200
> ixc 1
> toldfe 1.0d-7
>



-- 
Pierre-Matthieu Anglade