Created
January 26, 2023 18:41
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Input qe pbe diamond
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&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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