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-1.0368223887E+00
-1.0538645429E+00
-1.0674504849E+00
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-1.1051125108E+00
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-1.1024495225E+00
etotal16
etotal17
etotal18
etotal19
etotal20
etotal21
-1.1005310615E+00
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0.000211
0.000235
0.000201
0.000135
....
This is a typical formatted density
any information about how they were
not to keep them, but only use them
generation of charge density plots,
that is, the original coordinates have been shifted by 5.0 5.0 5.0 ,
to be in the center of the supercell.
====================================================================
3. Visualisation of the Si band structure.
At the end of the section 3.4 , you should extract the eigenvalues (in eV),
starting with
kpt# 1,
5.85700
kpt# 2,
5.71762
kpt# 3,
5.39103
kpt# 4,
5.00529
kpt# 5,
....
nband= 8,
8.48654
nband= 8,
8.68744
nband= 8,
9.20107
nband= 8,
9.89423
nband= 8,
wtk=1.00000, kpt=
14.34081 14.34081
wtk=1.00000, kpt=
14.35705 14.35705
wtk=1.00000, kpt=
14.41138 14.41138
wtk=1.00000, kpt=
14.50143 14.50143
wtk=1.00000, kpt=