[QE-users] (no subject)

[Giovanni Cantele]

If it appears distorted, it is because either it is distorted or it is
wrong. Since nobody but you knows what you would like to study and what you
expect, you should carefully look at it, and
understand if you have something to change in your input structure or if
you should keep the relaxed one as is. Try to inspect bond lengths, angles,
and so on to see if you're getting some
reasonable or if effectively the resulting structure has to be discarded
because it is the output of a wrong initial geometry.

-- 

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 ven 9 mag 2025 alle ore 08:56 <mahmudi.ft at fs.lu.ac.ir> ha scritto:

> ​I visualized my structure using VESTA, but it appears distorted, and the
> MXene-like layered shape is no longer preserved as before. However, I had
> already relaxed the structure, and based on the cohesive energy, it is
> supposed to be stable."
>
> On Wed, 05/07/2025 12:12 AM, fatemeh mahmudi <mahmudi.ft at fs.lu.ac.ir>
> wrote:
>
> ​&CONTROL
>    calculation     = 'vc-relax'
>    restart_mode    = 'restart'
>    outdir          =
> '/home/hosein/Documents/qe/home-asal2/battrey/li-battrey/cr2n/supercell/c1-4/vc-relax/topcr2/'
>    wfcdir          =
> '/home/hosein/Documents/qe/home-asal2/battrey/li-battrey/cr2n/supercell/c1-4/vc-relax/topcr2/'
>    pseudo_dir      = '/home/hosein/Documents/psudo/'
>    prefix          = 'cr2nli-supercell-2-2-topcr2-vc-relax'
>    disk_io         = 'high'
>    verbosity       = 'high'
>    tprnfor         = .true.
>  /
>  &SYSTEM
>    ibrav           = 14
>    A               = 5.38
>    B               = 5.38
>    C               = 20
>    cosAB           = 0.5
>    cosAC           = 0
>    cosBC           = 0
>    nat             = 13
>    ntyp            = 3
>    ecutwfc         = 45
>    ecutrho         = 450
>    occupations     = 'smearing'
>    degauss         = 0.02
>    smearing        = 'gaussian'
>  /
>  &ELECTRONS
>    electron_maxstep = 200
>    conv_thr        = 1.D-6
>    mixing_beta     = 0.5
>  /
>  &IONS
>  /
>  &CELL
>    cell_dynamics   = 'bfgs'
>    cell_dofree     = '2Dxy'
>  /
> ATOMIC_SPECIES
>    Cr   51.99600  Cr.pbe-spn-kjpaw_psl.1.0.0.UPF
>     N   14.00700  N.pbe-n-kjpaw_psl.1.0.0.UPF
>    Li    6.94100  Li.pbe-s-kjpaw_psl.1.0.0.UPF
> ATOMIC_POSITIONS crystal
>    Cr      0.166665676         0.333332838         0.558740792
>    Cr      0.166665676         0.833332838         0.558740792
>    Cr      0.666665676         0.333332838         0.558740792
>    Cr      0.666665676         0.833332838         0.558740792
>    Cr      0.333334324         0.166667164         0.441259196
>    Cr      0.333334324         0.666667164         0.441259196
>    Cr      0.833334324         0.166667164         0.441259196
>    Cr      0.833334324         0.666667164         0.441259196
>     N      0.000000000         0.000000000         0.500000000
>     N      0.000000000         0.500000000         0.500000000
>     N      0.500000000         0.000000000         0.500000000
>     N      0.500000000         0.500000000         0.500000000
>    Li      0.333334324         0.666667164         0.641259000
> K_POINTS automatic
>   10 10 1   1 1 1
>
>
> Hello friends, please check the input file and correct me because after calculating the Wyckoffs, they have undergone drastic and surprising changes.
>
>
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