[Pw_forum] Bonding Energy

Paolo Giannozzi giannozz at nest.sns.it
Wed May 21 11:04:07 CEST 2003


> There is no disagree, sure more k-points for small
> systems as I quoted in my previous mail, but \gamma
> point for a big cell (supercell) with large cell
> parameters even there is just one atom.

for molecular systems, the choice of Gamma is justified
even if the supercell is not especially big. If Michal wants 
to calculate the energy of the Ni_2 dimer (is this correct?)
Gamma is fine, and a large supercell is not required. 

> you should better use a simple cubic lattice (ibrav=1)
> or even better a free lattice (ibrav=0, and take a look to example3)

in principle, however, one can use whatever form of the 
supercell, provided that it is big enough to keep periodic 
replicas at a sufficient distance.

> remember that atomic coordinatives are  written scaled
> to the lattice parameter ( celldm(1) )

this is the default, but it is overridden by the option in the


means that input atomic positions are in Angstrom
(they are reprinted in a0=celldm(1) units on output)

Warning: transition metals are nasty beasts. You may have 
trouble with both pseudopotentials and DFT. LDA badly 
overestimates cohesive energies.


Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19

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