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<div>&control<br>
calculation = 'scf',<br>
prefix = 'MgC2',<br>
outdir = './tmp/',<br>
pseudo_dir = './pseudo/',<br>
tprnfor = .true.,<br>
tstress = .true.,<br>
/<br>
&system<br>
ibrav = 0,<br>
nat = 3,<br>
ntyp = 2,<br>
ecutwfc = 120, ! Plane-wave cutoff<br>
ecutrho = 1200, ! Charge density cutoff<br>
input_dft = 'PBE',<br>
occupations = 'smearing',<br>
smearing = 'marzari-vanderbilt',<br>
degauss = 0.01, ! Small smearing for metallic/zero-gap<br>
vdw_corr = 'grimme-d3',<br>
/<br>
&electrons<br>
conv_thr = 1.0d-8,<br>
mixing_beta = 0.3,<br>
/<br>
ATOMIC_SPECIES<br>
Mg 24.305 Mg.pbe-spnl-kjpaw_psl.1.0.0.UPF<br>
C 12.011 C.pbe-n-kjpaw_psl.1.0.0.UPF<br>
<br>
# Relaxed atomic positions (fractional)<br>
ATOMIC_POSITIONS {crystal}<br>
Mg 0.000000000 0.000000000 0.440789640<br>
C 0.332488607 0.664978213 0.547855180<br>
C 0.667511393 0.335021787 0.547855180<br>
<br>
# Large vacuum along z for 2D<br>
CELL_PARAMETERS {angstrom}<br>
3.181000 0.000000 0.000000<br>
-1.590500 2.758000 0.000000<br>
0.000000 0.000000 20.000000<br>
<br>
K_POINTS automatic<br>
15 15 1 0 0 0<br>
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