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<div>&control<br>
calculation = 'relax',<br>
prefix = 'MgC2_rlx',<br>
outdir = './tmp/',<br>
pseudo_dir = './pseudo/',<br>
verbosity = 'high',<br>
etot_conv_thr = 1.0d-5,<br>
forc_conv_thr = 1.0d-4,<br>
/<br>
&system<br>
ibrav = 0,<br>
nat = 3, <br>
ntyp = 2,<br>
ecutwfc = 120,<br>
ecutrho = 1200,<br>
input_dft = 'PBE',<br>
occupations = 'fixed',<br>
vdw_corr = 'grimme-d3',<br>
/<br>
&electrons<br>
conv_thr = 1.0d-8,<br>
mixing_beta = 0.3,<br>
/<br>
&ions<br>
ion_dynamics = 'bfgs',<br>
/<br>
ATOMIC_SPECIES<br>
Mg 24.30500 Mg.pbe-spnl-kjpaw_psl.1.0.0.UPF<br>
C 12.01100 C.pbe-n-kjpaw_psl.1.0.0.UPF<br>
<br>
ATOMIC_POSITIONS {crystal}<br>
Mg 0.000000 0.000000 0.46350<br>
C 0.333333 0.666667 0.53650<br>
C 0.666667 0.333333 0.53650<br>
<br>
<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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