[QE-users] (no subject)

[Giovanni Cantele]

I would avoid sending multiple emails, this usually does not increase at
all the chance to get an answer nor it
ensures a quicker response (today two identical emails have been sent).

Try to visualize your structure using xcrysden (http://www.xcrysden.org/)
and see if it corresponds to what you expect.

This is the only suggestion I can give you, because until you report
possible DETAILED errors you get, no other guess
can be made. You report about something drastic and surprising, after a
quick inspection to your input file I cannot see
anything drastic or surprising.

Giovanni

-- 

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 mer 7 mag 2025 alle ore 09:12 fatemeh mahmudi <
mahmudi.ft at fs.lu.ac.ir> ha scritto:

> ​&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.
>
>
> _______________________________________________________________________________
> The Quantum ESPRESSO Foundation stands in solidarity with all civilians
> worldwide who are victims of terrorism, military aggression, and
> indiscriminate warfare.
>
> --------------------------------------------------------------------------------
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250507/9e6bd27d/attachment.html>