[QE-users] (no subject)

[mahmudi.ft at fs.lu.ac.ir]

​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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