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[Michel Côté <michel.cote@umontreal.ca>]

Title: Re: [abinit-forum] Can't opt lattice LaMnO3

What is the error you are getting?

Michel


Le 17/07/06 11:54, « hthp12@yahoo.com » <hthp12@yahoo.com> a écrit :

>    Dear ABINIT Users, I can't do optimization of the lattice parameter LaMnO3
> Help me to know problems! Please send me the same input if you can.
> Here is my input:
>
> # Crystalline LaMnO3 : optimization of the lattice parameter
> #
> # Convergence with respect to k points.
>
> getwfk -1
>
> #Definition of occupation numbers
> occopt 1
> tsmear 0.05
>
> #Definition of the k-point grids
> kptopt 1          # Option for the automatic generation of k points, taking
>                   # into account the symmetry
> nshiftk 1
> shiftk  0.5 0.5 0.5  # These shifts will be the same for all grids
>
> ngkpt  4 4 4 
>
> #Definition of the unit cell
> acell 3*8.60           # This is equivalent to   7.60 7.60 7.60
> angdeg 90 90 90
>
> #Optimization of the lattice parameters
> optcell 2
> ionmov  3
> ntime  10
> dilatmx 1.2
> ecutsm  0.5
>
> #Definition of the atom types
> ntypat 3          # There is only one type of atom
> znucl 57 25 8           # The keyword "znucl" refers to the atomic number of the 
>                   # possible type(s) of atom. The pseudopotential(s) 
>                   # mentioned in the "files" file must correspond
>                   # to the type(s) of atom. Here, the only type is Silicon.
>                          
>
> #Definition of the atoms
> natom 5           # There are two atoms
> typat 1 2 3 3 3         # They both are of type 1, that is, Silicon.
> xred              # This keyword indicate that the location of the atoms
>  0.500000   0.500000   0.500000 
>  0.000000   0.000000   0.000000
>  0.000000   0.500000   0.500000   
>  0.500000   0.000000   0.500000   
>  0.500000   0.500000   0.000000
>
> #Exchange-correlation functional
> ixc 1             # LDA Teter Pade parametrization
>
> #Definition of the planewave basis set
> ecut  15.         # Maximal kinetic energy cut-off, in Hartree
>
> #Definition of the SCF procedure
> nstep 20         # Maximal number of SCF cycles
> toldfe 1.0d-6     # Will stop when, twice in a row, the difference 
>                   # between two consecutive evaluations of total energy 
>                   # differ by less than toldfe (in Hartree) 
>
>
>
>   Best regards!
>   Ha, Nguyen


-- 
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  Michel Cote                          tel: +1 (514) 343-5628     
  Professeur agrégé                   fax: +1 (514) 343-2071               
  Département de physique 
  Université de Montréal 
  C.P. 6128, succ. Centre-ville 
  Montréal (Québec) H3C 3J7          Michel.Cote@umontreal.ca 
  Canada                   www.phys.umontreal.ca/~michel_cote 
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