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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Hi Mulwa and other PW users
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<div>Thanks for your advise. However, the same problem still happens.</div>
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<div>Has anyone met this kind of situation before? I'm wondering if this is the problem of the system or I didn't set the correct parameters.</div>
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<div>On Wed, 26 Feb 2014 2:56pm Winfred Mulwa <mulwawinfred@gmail.com> wrote</div>
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<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">>Try to set conv_thr = 1.0 d -4 in the namelist electrons</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">>On Tue, Feb 25, 2014 at 11:41 PM, Xiao Shi <xiaos@princeton.edu> wrote:</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<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><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">>> I'm doing calculations on Bi2Se3 system and get some problem with the</span><br style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">
<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 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 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;">> Harris-Foulkes estimate = -5045.36391863 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;">> estimated scf accuracy < 0.00001751 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;">></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 magnetization = -0.00 0.00 2.00 Bohr mag/cell</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;">
absolute magnetization = 3.42 Bohr mag/cell</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;">></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;">> If I continue for more steps, it will grows into very large</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 20 Bohr mag/cell for absolute magnetization which</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;">> is unphysical. The O2 I placed is far away from the surface and there</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;">> shouldn't be any spin polarization for pristine surface in reality. Also</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 total energy doesn't change monotonically.</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;">> The input file is listed 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;">> This is a supercell system of Bi2Se3 with 2*2 in the hcp lattice and there</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;">> are 15 layers of atom for the slab with vacuum larger than 20ans (O2 is at</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;">> least 10ans away from the slab)</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;">> &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;">> ibrav=4,</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;">> celldm(1)=15.992,</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;">> celldm(3)=6.555356882,</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;">> nat=62,</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;">> ntyp=3,</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;">> 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;">> degauss=0.002,</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;">> noncolin=.true.,</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;">> lspinorb=.true.,</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;">> starting_magnetization(1)=-0.001,</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;">> starting_magnetization(2)=0.001,</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;">> starting_magnetization(3)=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;">> london=.true.</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;">> starting_spin_angle=.true.</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;">> nosym=.true.</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;">> &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;">> mixing_beta=0.2</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;">> ATOMIC_SPECIES</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 208.98 Bi.rel-pbe-dn-rrkjus.UPF</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 78.96 Se.rel-pbe-n-rrkjus_psl.0.2.UPF</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;">> O 16.00 O.rel-pbe-n-rrkjus_psl.0.1.UPF</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;">> ATOMIC_POSITIONS {crystal}</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;">> O 0.582808125 0.518307602 0.030071968</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;">> O 0.438796581 0.511316952 0.033700923</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 0.333363441 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;">> Se 0.833408961 0.666727129 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;">> Bi 4E-16 3E-16 0.298539365</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 8.34671E-08 0.500045262 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;">> 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;">> Bi 0.500045179 0.500045262 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;">> Se 0.666727117 0.333363441 0.332477455</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 0.166681746 0.333363493 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;">> 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;">> Se 0.666726948 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;">> Bi 0.333363498 0.166681691 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 0.833408983 0.166681691 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 0.833408867 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; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif; font-size: 10pt;"> Se
0.666727117 0.333363441 0.438001924</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 0.333363644 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;">> Se 0.500045279 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;">> Bi 0.666727117 0.333363441 0.533898706</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 0.166681764 0.333363527 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;">> 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;">> Bi 0.666726914 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;">> Se 0.333363441 0.666726883 0.561998076</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 0.333363642 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 0.833408912 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;">> Se 0.833408928 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;">> Se 0.833408812 0.666726831 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;">> Se 0.333363441 0.666726883 0.667522545</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 -3.16627E-07 0.500045062 0.701460602</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 0.500045495 2.00018E-07 0.701460602</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 0.500045379 0.500045062 0.701460602</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 7E-16 6E-16 0.701460635</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 0.166681597 0.333363195 0.729493332</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 0.166681481 0.833408728 0.729493332</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 0.666727246 0.833408728 0.729493332</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 0.729493388</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;">> K_POINTS {automatic}</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;">> 3 3 1 0 0 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;">></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 wonder has any meet this problem before and can give me some</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;">> suggestion on it?</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;">> PS: I've tried increase degauss to 0.05Ryd and decrease mixing_beta to</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;">> 0.05 which doesn't help</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;">> Best Regard</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;">> 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; font-size: 10pt;">></span><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">> Princeton University</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;">> _______________________________________________</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;">> 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;">> Pw_forum@pwscf.org</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><a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank" style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">http://pwscf.org/mailman/listinfo/pw_forum</a><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><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><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;">Mulwa Winfred.</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;">D Phil Student, Computational Material Science Group,</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;">University of Eldoret,</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;">Eldoret, Kenya.</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;"><br>
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<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">Best</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">Xiao Shi</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">Department of Chemistry</span></div>
<div><span style="font-family: 'Segoe UI', Helvetica, Arial, sans-serif;">Princeton University</span></div>
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