[QE-users] N2 unit cell

[Giovanni Cantele]

Dear Vishva,

I'm maybe misunderstanding your question, but are you looking for the
properties of a N2 molecule?
You're speaking about the magnetization of N2 that indeed should turn out
to be zero. However your input file contains 20 atoms.
If you try to visualize your structure, that is always a good practice
before running any calculation,
it appears like a small N20 cluster, where some N atoms seem to have just
two bonds, other N atoms three bonds. Moreover, the size of the cubic
cell seems to be sufficiently small to make those clusters at list
partially interacting with each other. If this is the case, no warranty that
the system you're simulating is not magnetic.

N2 molecule is correctly reproduced (with its zero magnetization and its
1.10 bond length) by this file
&CONTROL
calculation = 'relax'
pseudo_dir =  './'
outdir =  './tmp'
 forc_conv_thr = 1.0d-3
 etot_conv_thr = 1.0d-4
/

&SYSTEM
  ibrav = 1
  A=  10
  nat = 2
  ntyp = 1
  nspin=2
  starting_magnetization(1)=1.0
  degauss     =  1.00000e-02
  ecutrho     =  450
  ecutwfc     =  50
  occupations = "smearing"
  smearing    = "gaussian"
/

&ELECTRONS
    conv_thr         =  1.00000e-06
    electron_maxstep = 500
    mixing_beta      =  7.00000e-01
    startingpot      = "atomic"
    startingwfc      = "atomic+random"
/
&IONS
/


ATOMIC_SPECIES
N 14.0067 N.pbe-n-rrkjus_psl.1.0.0.UPF

ATOMIC_POSITIONS {angstrom}
 N    0.0  0.0  0.0
 N    1.5  0.0  0.0

K_POINTS {gamma}


--
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: giovanni.cantele at spin.cnr.it <giovanni.cantele at spin.cnr.it>
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: https://sites.google.com/view/giovanni-cantele/home


Il giorno lun 20 mag 2024 alle ore 08:24 VISHVA JEET ANAND via users <
users at lists.quantum-espresso.org> ha scritto:

> Dear users
> I have two quick queries, first can we relax
> N2 (diatom) unit cell in QE and second is I attached here my input and
> output file of the N2 unit cell please check these files. In the
> magnetization calculation I got 10.51 bohr /unit cell but N2 should have
> 0.0 magnetization.
>
> --
> With Regards
> Vishva Jeet Anand
> Research Scholar
> Department of Chemistry
>
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