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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Hi Paolo
<div><br>
</div>
<div>For the system without O2</div>
<div>If I turned on spin polarization by giving a very small starting spin like 0.0001.</div>
<div>The strong anti-ferromagnetic and not convergence also happens. (sometimes in the first scf cycle, sometimes after several steps of geometry optimization).</div>
<div>Where the simple Bi2Se3 system should have no spin polarization. </div>
<div><br>
</div>
<div>PS: The spin polarization only shows in momentum space where the spin and momuntum direction are locked perpendicular to each other. However in real space, there should be no spin polarization.</div>
<div><br>
</div>
<div>Best</div>
<div>Xiao Shi</div>
<div>Department of Chemistry</div>
<div>Princeton University<br>
<div><br>
</div>
<div><br>
</div>
<div>On <span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;"> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">Mon, 03 Mar 2014 10:47:42, </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">Paolo
Giannozzi wrote</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">>What happens without the O2 molecule? P.</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">On Sat, 2014-03-01 at 19:30 +0000, Xiao Shi wrote:</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> Hi Mulwa and other PW users </span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> Thanks for your advise. However, the same problem still happens.</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> Has anyone met this kind of situation before? I'm wondering if this is</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> the problem of the system or I didn't set the correct parameters.</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> On Wed, 26 Feb 2014 2:56pm Winfred Mulwa <mulwawinfred@gmail.com></span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> wrote</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >Try to set conv_thr = 1.0 d -4 in the namelist electrons</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >On Tue, Feb 25, 2014 at 11:41 PM, Xiao Shi <xiaos@princeton.edu></span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> wrote:</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> ></span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> Dear PW users</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >></span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> I'm doing calculations on Bi2Se3 system and get some problem with</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> the</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> magnetization of this system.</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> As Bi2Se3 is a topological insulator, I need large spin orbit</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> coupling</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> effect which means I need to do noncollinear calculation.</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >></span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> After adding O2 molecule on the surface, I did spin polarization</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> calculation where the energy doesn't converge and the system goes</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> into</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> anti-ferromagnetic like shown below:</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >></span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >></span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> total energy = -5045.36386241 Ry</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;"> >>
Harris-Foulkes estimate = -5045.36391863 Ry</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> ></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">>
estimated scf accuracy < 0.00001751 Ry</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">
total magnetization = -0.00 0.00 2.00 Bohr</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;"> mag/cell</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> ></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">>
absolute magnetization = 3.42 Bohr mag/cell</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">
If I continue for more steps, it will grows into very large</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;"> anti-ferromagnetic
like 20 Bohr mag/cell for absolute magnetization</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;"> which</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> ></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">>
is unphysical. The O2 I placed is far away from the surface and</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;"> there</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> ></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">>
shouldn't be any spin polarization for pristine surface in reality.</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">Also</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;"> the
total energy doesn't change monotonically.</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;"> The
input file is listed below:</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">This
is a supercell system of Bi2Se3 with 2*2 in the hcp lattice</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">and
there</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">are
15 layers of atom for the slab with vacuum larger than 20ans</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">(O2
is at</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">least
10ans away from the slab)</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">
&system</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">
ibrav=4,</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">
celldm(1)=15.992,</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">
celldm(3)=6.555356882,</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">
nat=62,</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">
ntyp=3,</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> ecutwfc=30.0,</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> ecutrho=300.0,</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> occupations='smearing',</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;"> >>
degauss=0.002,</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;"> >>
noncolin=.true.,</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;"> >>
lspinorb=.true.,</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;"> >>
starting_magnetization(1)=-0.001,</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">>>
starting_magnetization(2)=0.001,</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">>>
starting_magnetization(3)=0.5,</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;"> >>
london=.true.</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">>>
starting_spin_angle=.true.</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">>>
nosym=.true.</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">>>
/</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">>>
&electrons</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">>>
mixing_beta=0.2</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">>></span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">>>
ATOMIC_SPECIES</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">>>
Bi 208.98 Bi.rel-pbe-dn-rrkjus.UPF</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">>>
Se 78.96 Se.rel-pbe-n-rrkjus_psl.0.2.UPF</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">>>
O 16.00 O.rel-pbe-n-rrkjus_psl.0.1.UPF</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">>>
ATOMIC_POSITIONS {crystal}</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> ></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">>
O 0.582808125 0.518307602 0.030071968</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;"> O
0.438796581 0.511316952 0.033700923</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> Se 0.333363441 0.666726883 0.270506612</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> Se 0.333363312 0.166681597 0.270506668</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> Se 0.833409077 0.166681597 0.270506668</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;"> >>
Se 0.833408961 0.666727129 0.270506668</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> ></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">>
Bi 4E-16 3E-16 0.298539365</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;"> Bi
8.34671E-08 0.500045262 0.298539398</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> Bi 0.500045295 -2.00018E-07 0.298539398</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;"> >>
Bi 0.500045179 0.500045262 0.298539398</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> ></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">>
Se 0.666727117 0.333363441 0.332477455</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;"> Se
0.166681746 0.333363493 0.332477478</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> Se 0.166681629 0.833408578 0.332477478</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;"> >>
Se 0.666726948 0.833408578 0.332477478</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> ></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">>
Bi 0.333363498 0.166681691 0.366247219</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;"> Bi
0.833408983 0.166681691 0.366247219</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> Bi 0.833408867 0.666726943 0.366247219</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> Bi 0.333363441 0.666726883 0.366247266</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> Se 3.44477E-08 0.500045237 0.394371017</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> Se 0.50004532 -1.51013E-07 0.394371017</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> Se 0.500045204 0.500045237 0.394371017</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> Se 5E-16 3E-16 0.394371148</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> Se 0.166681762 0.333363525 0.438001919</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> Se 0.166681646 0.833408563 0.438001919</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> Se 0.666726916 0.833408563 0.438001919</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> Se 0.666727117 0.333363441 0.438001924</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> Bi 0.333363644 0.166681764 0.466101291</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> Bi 0.83340891 0.166681764 0.466101291</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> Bi 0.833408794 0.666726797 0.466101291</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> Bi 0.333363441 0.666726883 0.466101294</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> Se 5E-16 4E-16 0.5</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> Se -1.1658E-07 0.500045162 0.5</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> Se 0.500045395 5E-16 0.5</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;"> >>
Se 0.500045279 0.500045162 0.5</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> ></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">>
Bi 0.666727117 0.333363441 0.533898706</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;"> Bi
0.166681764 0.333363527 0.533898709</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> Bi 0.166681648 0.83340856 0.533898709</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;"> >>
Bi 0.666726914 0.83340856 0.533898709</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> ></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">>
Se 0.333363441 0.666726883 0.561998076</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;"> Se
0.333363642 0.166681762 0.561998081</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> Se 0.833408912 0.166681762 0.561998081</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> Se 0.833408796 0.666726799 0.561998081</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> Se 7E-16 5E-16 0.605628852</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> Se -2.67539E-07 0.500045087 0.605628983</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> Se 0.50004547 1.51013E-07 0.605628983</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> Se 0.500045354 0.500045087 0.605628983</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> Bi 0.666727117 0.333363441 0.633752734</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> Bi 0.166681691 0.333363381 0.633752781</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> Bi 0.166681575 0.833408634 0.633752781</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> Bi 0.66672706 0.833408634 0.633752781</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> Se 0.33336361 0.166681746 0.667522522</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;"> >>
Se 0.833408928 0.166681746 0.667522522</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;"> >>
Se 0.833408812 0.666726831 0.667522522</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;"> >>
Se 0.333363441 0.666726883 0.667522545</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">>>
Bi -3.16627E-07 0.500045062 0.701460602</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> ></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">>
Bi 0.500045495 2.00018E-07 0.701460602</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> ></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">>
Bi 0.500045379 0.500045062 0.701460602</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> ></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">>
Bi 7E-16 6E-16 0.701460635</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;"> Se
0.166681597 0.333363195 0.729493332</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">>>
Se 0.166681481 0.833408728 0.729493332</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> ></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">>
Se 0.666727246 0.833408728 0.729493332</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> ></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">>
Se 0.666727117 0.333363441 0.729493388</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> ></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">>
K_POINTS {automatic}</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> ></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">>
3 3 1 0 0 0</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> ></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">>>
I wonder has any meet this problem before and can give me some</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">>>
suggestion on it?</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">>></span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">>>
PS: I've tried increase degauss to 0.05Ryd and decrease</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;"> mixing_beta
to</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> ></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">>
0.05 which doesn't help</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> ></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> ></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">>
Best Regard</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> Xiao Shi</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;"> >>
Department of Chemistry</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> ></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">>
Princeton University</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;"> >></span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> ></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">_______________________________________________</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >> Pw_forum mailing list</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;"> >>
Pw_forum@pwscf.org</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> ></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-size: 10pt; font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank" style="font-size: 10pt; font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">http://pwscf.org/mailman/listinfo/pw_forum</a></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> >></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> ></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> ></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> ></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> ></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-size: 10pt; font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">--</span><span style="font-size: 10pt; font-family: 'Segoe UI', Helvetica, Arial, sans-serif;"> </span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> ></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">Mulwa
Winfred.</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> ></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">D
Phil Student, Computational Material Science Group,</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> ></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">University
of Eldoret,</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> ></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">Eldoret,
Kenya.</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">Best</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">Xiao
Shi</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">Department
of Chemistry</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">Princeton
University</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">_______________________________________________</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">Pw_forum
mailing list</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">Pw_forum@pwscf.org</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> </span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;">></span><a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank" style="font-size: 10pt; font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">http://pwscf.org/mailman/listinfo/pw_forum</a></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">-- </span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;"> Paolo Giannozzi, Dept. Chemistry&Physics&Environment, </span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;"> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;"> Phone +39-0432-558216, fax +39-0432-558222</span></div>
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