ABINIT Discussion Forums

Hello Everyone,
Please guide me regarding following ---
1)
the error i.e. ingeobld : ERROR --
The number of atoms to be read (natrd) must be equal
to the total number of atoms (natom), plus
the number of vacancies (vacnum), minus
the number of atoms added by the repetition of objects.
This is not the case : natrd= 12, natom= 12, vacnum= 1;
object a : objan= 8, objarf(1:3)= 1 1 1 => adds 0 atoms.
object b : objbn= 4, objbrf(1:3)= 1 1 1 => adds 0 atoms.
Action : check the correspondence between natom+vacnum on one side,
and natrd, objan, objbn, objarf and objbrf on the other side.
I am little confused how can i give the value to the above mentioned input variables.How would you differentiate between natrd and natom ? i have read the tutorials also but could not understand very well.
2)
How would i select the space group.i have tried mentioned it through "spgroup 225" input variable but when i saw my output file it is still showing for space group P1;triclinic structure?

I would be thankful if you kindly help me.
Thank you in advance
With Regards
M.Mukul

Hi,

About your first question, the natom keyword is explained in your context at the 7th post (written on october 13) of the tread http://forum.abinit.org/viewtopic.php?f=8&t=1322. The natrd keyword just counts the number of coordinates supplied in xred.

Jonathan