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@rayhe88
Created January 26, 2023 18:41
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Input qe pbe diamond
&CONTROL
prefix = 'C_bulk_pbe'
calculation = 'vc-relax'
verbosity = 'high'
tstress=.true.
pseudo_dir = '/lus/eagle/projects/catalysis_aesp/raymundohe/espresso/pseudo',
forc_conv_thr = 1e-4,
/
&SYSTEM
ecutwfc=120.00,
occupations = 'smearing',
degauss = 0.01,
smearing = 'mv',
input_dft = 'PBE',
nat=8,
ntyp=1,
nspin=1
ibrav=0
/
&ELECTRONS
electron_maxstep = 200,
conv_thr = 1e-8
/
&IONS
/
&CELL
cell_dofree='all'
/
ATOMIC_SPECIES
C 12.000 C.pz-vbc.UPF
K_POINTS automatic
8 8 8 1 1 1
CELL_PARAMETERS {bohr}
6.92981470190494 0.00000000000000 0.00000000000000
0.00000000000000 6.92981470190494 0.00000000000000
0.00000000000000 0.00000000000000 6.92981470190494
ATOMIC_POSITIONS {bohr}
C 0.866227 4.331134 4.331134
C 6.063588 2.598680 2.598680
C 4.331134 4.331134 0.866227
C 2.598680 2.598680 6.063588
C 0.866227 0.866227 0.866227
C 6.063588 6.063588 6.063588
C 4.331134 0.866227 4.331134
C 2.598680 6.063588 2.598680
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