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Dear Mohaddeseh,
Well, let us calculate total number of valence electrons for TiO2:
12+2*6=24, thus, total number of completely filled bands is 24/2=12, not 16, if
CaF2-type TiO2 is semiconducting (as I can see from my 3-years old
calculations, indeed, it is semiconducting). So, you included
'pos_nio_r16'
back = 'no'
filednda = 'file.nio.r16'
n1 = 5
n2 = 5
n3 = 5
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Dear PWscf/GIPAW users,
I am trying to calculate hyperfine coupling on Li nuclei in La4LiMnO8
with GIPAW module (job='hyperfine'). For La I do not have a
norm-conserving pseudopotential with GIPAW reconstruction part. This
absence of the GIPAW related part in LaUPF file seems to cause GIPAW
Hello,
please let me have one more question on cp.x. I noticed that when
running a MD run (starting with zero velocities and
far-from-equilibrium amorphous structure) using cp.x and nose
thermostats, there are VERY different partial temperatures for
individual kinds of atoms. This happens
c.ir
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