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<p>Dear all,</p>
<p><br>
</p>
<p>I am trying to reproduce the band structure of 2D MoS2. i have successfully reproduced it using a PBE pseudo potential. I am however having some problems with LDA pp. The input is the same, apart from the lattice parameter and the atomic poistions of course.
However I am getting wiggles and bad band structure. The input file for the "LDA" pp is: (only 11 bands are included and 9 are excluded out of 20). Thre is no disentanglement, same as the pbe input case.</p>
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<p>num_wann = 11<br>
num_iter=300<br>
num_bands=11<br>
! SYSTEM<br>
exclude_bands:1,2,14,15,16,17,18,19,20<br>
search_shells=20<br>
<br>
begin unit_cell_cart<br>
bohr<br>
5.82107000 0.00000000 0.00000000<br>
-2.91053500 5.04119214675 0.00000000<br>
0.000000000 0.00000000 37.83695500<br>
end unit_cell_cart<br>
<br>
begin atoms_frac<br>
Mo 0.333333333 0.666666666 0.250000027<br>
S 0.666666666 0.333333333 0.328587523<br>
S 0.666666666 0.333333333 0.171412450<br>
end atoms_frac<br>
<br>
begin Projections<br>
Mo:d<br>
S:p<br>
end Projections<br>
<br>
<br>
begin kpoint_path<br>
G 0.000000 0.000000 0.000000 M 0.50000 0.0000 0.0000000<br>
M 0.500000 0.000000 0.000000 K 0.666666 -0.333333 0.0000000<br>
K 0.666666 -0.333333 0.000000 G 0.00000 0.0000 0.0000000<br>
end kpoint_path<br>
<br>
<br>
! KPOINTS<br>
<br>
mp_grid : 8 8 8<br>
begin kpoints<br>
0.00000000 0.00000000 0.00000000<br>
0.00000000 0.00000000 0.12500000<br>
0.00000000 0.00000000 0.25000000<br>
0.00000000 0.00000000 0.37500000<br>
0.00000000 0.00000000 0.50000000<br>
0.00000000 0.00000000 0.62500000<br>
0.00000000 0.00000000 0.75000000<br>
0.00000000 0.00000000 0.87500000<br>
0.00000000 0.12500000 0.00000000<br>
0.00000000 0.12500000 0.12500000<br>
0.00000000 0.12500000 0.25000000<br>
.</p>
<p>.</p>
<p>.</p>
<p>.</p>
<p>.</p>
<p>.</p>
<p>I am not sure why this is happening. Any help would be appreciated.</p>
<p>Regards</p>
<p>Elio</p>
<p>Univ of Rondonia,</p>
<p>Brazil<br>
</p>
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