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: [email protected] <[email protected]> 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 <[email protected]> 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 <[email protected]> > 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. > > > _______________________________________________________________________________ > 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 [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users >
_______________________________________________________________________________ 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 [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
