The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <xavier.gonze@uclouvain.be>]

Dear Dev Sharma,

You cannot use only one k point to use the tetrahedron method.
Increase your number of k points ...
X

On 14 Nov 2009, at 11:47, Dev Sharma wrote:

> hi 2 all,
> I am calculating the Projected DOS first time using the Abinit. I
> searched the forum and tried it.
> the error i am getting is,
>  chkint: ERROR -
>  Context : the value of the variable prtdos is   3.
>  The value of the input variable nkpt is    1, while it must be
>  larger or equal to   2.
>  Action : you should change the input variables nkpt or prtdos.
>
> leave_new : decision taken to exit ...
>
>
> Please help, how to solve this problem ??
>
> Secondly, please have a look on my input file(pasted below, with low
> values for trail) , any extra parameter to give or anything to
> remove??
>
> thanks in advance
>
> Dev Sharma
> Junior Research Fellow,
> University of Delhi,
> Inida
>
> nband 100
> kptopt 1          # Option for the automatic generation of k points,
>
> nshiftk 1
> shiftk  0.0 0.0 0.0  # These shifts will be the same for all grids
> ngkpt  1 1 1
> toldfe  1.0d-1
>
> ##  the following option doesn't give correct PDOS ##############
> prtdos 3              # print s, p, d, f DOS for individual atoms
> natsph 3              # types of atoms for DOS
> iatsph 1 18 24     # atom indices for DOS
> ratsph 1.0 1.0 1.0 angstrom   # radius for all DOS
>
> acell 13.451637 13.451637 11.885054
> rprim
>    1.000000  0.000000  0.000000
>    0.000000  1.000000  0.000000
>    0.000000  0.000000  1.000000
>
> ntypat 3
> znucl  8 23 39
> 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
>        0.0   0.4342   0.2008
>        0.5   0.9342   0.7008
>        0.5   0.5658   0.7008
>        0.0   0.0658   0.2008
>      0.8158     0.75   0.4508
>      0.6842     0.25   0.9508
>        0.5   0.4342   0.2992
>        0.0   0.9342   0.7992
>        0.0   0.5658   0.7992
>        0.5   0.0658   0.2992
>     0.6842     0.75   0.0492
>     0.8158     0.25   0.5492
>     0.1842     0.25   0.5492
>     0.3158     0.75   0.0492
>     0.3158     0.25   0.9508
>     0.1842     0.75   0.4508
>        0.0     0.25    0.375
>        0.5     0.75    0.875
>        0.0     0.75    0.625
>        0.5     0.25    0.125
>        0.0     0.75    0.125
>        0.5     0.25    0.625
>        0.5     0.75    0.375
>        0.0     0.25    0.875
>
> #Definition of the planewave basis set
> ecut 1.0         # Maximal kinetic energy cut-off, in Hartree
>
> #Definition of the SCF procedure
> nstep 10          # Maximal number of SCF cycles
> diemac 12.0       # Although this is not mandatory, it is worth to
> prtvol 3