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.
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