Indeed, just to give an example of the case under study (isolated Zr atom):
hexagonal supercell
ibrav=4,
a=12, c=15
ATOMIC_POSITIONS {crystal}
Zr 0.0 0.0 0.0
produces 24 Sym. Ops., total energy -306.74916039 Ry and total magnetisation=2
cubic supercell
ibrav=1,
a=12
ATOMIC_POSITIONS {crystal}
Zr 0.0 0.0 0.0
produces 48 Sym. Ops., total energy -306.75705192 Ry and total
magnetization=4!!!!!
orthorhombic supercell
ibrav=8,
a=12
b=13
c=14
ATOMIC_POSITIONS {crystal}
Zr 0.1 0.2 0.3
produces 4 Sym. Ops., total energy -306.75699428 Ry and total magnetization=4,
so very similar to the cubic supercell
> On 14 Oct 2015, at 13:42, Lorenzo Paulatto <[email protected]>
> wrote:
>
> It is really quite tricky to get the isolated atom energy right.
>
> You may have to use nosym=.true., to specify a small smearing, to force
> different magnetizations and even to specify manually the occupations.
> Even the same input can produce different result on different machine because
> of different FFTW implementations.
>
> kind regards
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Université Paris 6
> +33 (0)1 44 275 084 / skype: paulatz
> http://www.impmc.upmc.fr/~paulatto/
> 23-24/4é16 Boîte courrier 115,
> 4 place Jussieu 75252 Paris Cédex 05
>
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--
Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: [email protected]
Phone: +39 081 676910
Skype contact: giocan74
ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele
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