<html><head><meta http-equiv="Content-Type" content="text/html; charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear QE users, <div class=""><br class=""></div><div class="">I am trying to optimize a hexagonal WO3 (001) surface (a quite common system though). However, I am facing difficulty in making the electronic optimization converge (let alone the ionic optimization). I have been trying to change some parameters that may affect the convergency (i.e. mixing_beta, conv_thr, mixing_mode, diagonalization, dipole correction parameters (eamp, emaxpos)), but so far, none is working. The total energy always fluctuates abruptly and does not seem to go to a particular value. I also already used both types of pseudo potential (US and PAW), but still my calculation failed to reach convergency.</div><div class=""><br class=""></div><div class="">I would be grateful if there are any suggestions or hints from other fellow QE users.</div><div class=""><br class=""></div><div class="">Below is the (latest) input file that I used and the corresponding structure. </div><div class=""><br class=""></div><div class="">-------------------------------------------------------------------------------</div><div class=""><div class="">&control</div><div class=""> calculation='relax'</div><div class=""> restart_mode='from_scratch'</div><div class=""> pseudo_dir='/home/hakade/ganes/qe_pp'</div><div class=""> outdir='./temp'</div><div class=""> prefix='h-wo3'</div><div class=""> tprnfor=.true.</div><div class=""> dipfield=.true.</div><div class=""> tefield=.true. </div><div class="">/</div><div class=""> &system</div><div class=""> ibrav=0,</div><div class=""> nat=102,</div><div class=""> ntyp=2,</div><div class=""> ecutwfc=42.0,</div><div class=""> occupations='smearing',</div><div class=""> smearing='gauss',</div><div class=""> degauss=0.02,</div><div class=""> nspin=1,</div><div class=""> starting_magnetization(1)=1,</div><div class=""> edir=3,</div><div class=""> emaxpos=0.80,</div><div class=""> eopreg=0.05,</div><div class=""> eamp=0.00,</div><div class=""> !lda_plus_u=.TRUE.,</div><div class=""> !lda_plus_u_kind=0,</div><div class=""> !Hubbard_U(1)=,</div><div class=""> /</div><div class=""> &electrons</div><div class=""> diagonalization='cg',</div><div class=""> conv_thr=1.d-4,</div><div class=""> mixing_beta=0.2,</div><div class=""> mixing_ndim=8,</div><div class=""> mixing_mode='local-TF',</div><div class=""> electron_maxstep=150,</div><div class=""> /</div><div class=""> &ions</div><div class=""> ion_dynamics='bfgs'</div><div class=""> /</div><div class="">ATOMIC_SPECIES</div><div class="">W 183.84 W.pbe-spn-kjpaw_psl.1.0.0.UPF</div><div class="">O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF</div><div class=""><br class=""></div><div class="">ATOMIC_POSITIONS angstrom</div><div class="">W<span class="Apple-tab-span" style="white-space:pre"> </span>-1.853873<span class="Apple-tab-span" style="white-space:pre"> </span>3.211001<span class="Apple-tab-span" style="white-space:pre"> </span>18.336259<span class="Apple-tab-span" style="white-space:pre"> </span>1<span class="Apple-tab-span" style="white-space:pre"> </span>1<span class="Apple-tab-span" style="white-space:pre"> </span>1</div><div class="">W<span class="Apple-tab-span" style="white-space:pre"> </span>3.707745<span class="Apple-tab-span" style="white-space:pre"> </span>0.000000<span class="Apple-tab-span" style="white-space:pre"> </span>18.336259<span class="Apple-tab-span" style="white-space:pre"> </span>1<span class="Apple-tab-span" style="white-space:pre"> </span>1<span class="Apple-tab-span" style="white-space:pre"> 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style="white-space:pre"> </span>1<span class="Apple-tab-span" style="white-space:pre"> </span>1</div><div class="">O<span class="Apple-tab-span" style="white-space:pre"> </span>12.445235<span class="Apple-tab-span" style="white-space:pre"> </span>1.377410<span class="Apple-tab-span" style="white-space:pre"> </span>18.336259<span class="Apple-tab-span" style="white-space:pre"> </span>1<span class="Apple-tab-span" style="white-space:pre"> </span>1<span class="Apple-tab-span" style="white-space:pre"> </span>1</div><div class="">O<span class="Apple-tab-span" style="white-space:pre"> </span>6.093490<span class="Apple-tab-span" style="white-space:pre"> </span>5.044592<span class="Apple-tab-span" style="white-space:pre"> </span>18.336259<span class="Apple-tab-span" style="white-space:pre"> </span>1<span class="Apple-tab-span" style="white-space:pre"> </span>1<span class="Apple-tab-span" style="white-space:pre"> </span>1</div><div class="">O<span class="Apple-tab-span" style="white-space:pre"> 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style="white-space:pre"> </span>1</div><div class="">O<span class="Apple-tab-span" style="white-space:pre"> </span>5.561618<span class="Apple-tab-span" style="white-space:pre"> </span>3.211001<span class="Apple-tab-span" style="white-space:pre"> </span>16.431080<span class="Apple-tab-span" style="white-space:pre"> </span>1<span class="Apple-tab-span" style="white-space:pre"> </span>1<span class="Apple-tab-span" style="white-space:pre"> </span>1</div><div class="">O<span class="Apple-tab-span" style="white-space:pre"> </span>11.123235<span class="Apple-tab-span" style="white-space:pre"> </span>0.000000<span class="Apple-tab-span" style="white-space:pre"> </span>16.431080<span class="Apple-tab-span" style="white-space:pre"> </span>1<span class="Apple-tab-span" style="white-space:pre"> </span>1<span class="Apple-tab-span" style="white-space:pre"> </span>1</div><div class="">O<span class="Apple-tab-span" style="white-space:pre"> </span>9.269363<span class="Apple-tab-span" 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style="white-space:pre"> </span>14.525900<span class="Apple-tab-span" style="white-space:pre"> </span>1<span class="Apple-tab-span" style="white-space:pre"> </span>1<span class="Apple-tab-span" style="white-space:pre"> </span>1</div><div class="">O<span class="Apple-tab-span" style="white-space:pre"> </span>11.123235<span class="Apple-tab-span" style="white-space:pre"> </span>3.667182<span class="Apple-tab-span" style="white-space:pre"> </span>14.525900<span class="Apple-tab-span" style="white-space:pre"> </span>1<span class="Apple-tab-span" style="white-space:pre"> </span>1<span class="Apple-tab-span" style="white-space:pre"> </span>1</div><div class="">O<span class="Apple-tab-span" style="white-space:pre"> </span>12.445235<span class="Apple-tab-span" style="white-space:pre"> </span>1.377410<span class="Apple-tab-span" style="white-space:pre"> </span>14.525900<span class="Apple-tab-span" style="white-space:pre"> </span>1<span class="Apple-tab-span" style="white-space:pre"> 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class="Apple-tab-span" style="white-space:pre"> </span>1.377410<span class="Apple-tab-span" style="white-space:pre"> </span>14.525900<span class="Apple-tab-span" style="white-space:pre"> </span>1<span class="Apple-tab-span" style="white-space:pre"> </span>1<span class="Apple-tab-span" style="white-space:pre"> </span>1</div><div class="">O<span class="Apple-tab-span" style="white-space:pre"> </span>-1.853873<span class="Apple-tab-span" style="white-space:pre"> </span>3.211001<span class="Apple-tab-span" style="white-space:pre"> </span>12.620720<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0</div><div class="">O<span class="Apple-tab-span" style="white-space:pre"> </span>3.707745<span class="Apple-tab-span" style="white-space:pre"> </span>0.000000<span class="Apple-tab-span" style="white-space:pre"> </span>12.620720<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0</div><div class="">O<span class="Apple-tab-span" style="white-space:pre"> </span>1.853873<span class="Apple-tab-span" style="white-space:pre"> </span>3.211001<span class="Apple-tab-span" style="white-space:pre"> </span>12.620720<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0</div><div class="">O<span class="Apple-tab-span" style="white-space:pre"> </span>5.561618<span class="Apple-tab-span" style="white-space:pre"> </span>3.211001<span class="Apple-tab-span" style="white-space:pre"> </span>12.620720<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0</div><div 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style="white-space:pre"> </span>0</div><div class="">O<span class="Apple-tab-span" style="white-space:pre"> </span>8.737490<span class="Apple-tab-span" style="white-space:pre"> </span>5.044592<span class="Apple-tab-span" style="white-space:pre"> </span>10.715540<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0</div><div class="">O<span class="Apple-tab-span" style="white-space:pre"> </span>9.801235<span class="Apple-tab-span" style="white-space:pre"> </span>1.377410<span class="Apple-tab-span" style="white-space:pre"> </span>10.715540<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0</div><div class="">O<span class="Apple-tab-span" style="white-space:pre"> </span>-1.853873<span class="Apple-tab-span" style="white-space:pre"> </span>3.211001<span class="Apple-tab-span" style="white-space:pre"> </span>8.810360<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0</div><div class="">O<span class="Apple-tab-span" style="white-space:pre"> </span>3.707745<span class="Apple-tab-span" style="white-space:pre"> </span>0.000000<span class="Apple-tab-span" style="white-space:pre"> </span>8.810360<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0</div><div class="">O<span class="Apple-tab-span" style="white-space:pre"> </span>1.853873<span class="Apple-tab-span" style="white-space:pre"> </span>3.211001<span class="Apple-tab-span" style="white-space:pre"> </span>8.810360<span class="Apple-tab-span" style="white-space:pre"> 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style="white-space:pre"> </span>6.905180<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0</div><div class="">O<span class="Apple-tab-span" style="white-space:pre"> </span>5.029745<span class="Apple-tab-span" style="white-space:pre"> </span>1.377410<span class="Apple-tab-span" style="white-space:pre"> </span>6.905180<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0</div><div class="">O<span class="Apple-tab-span" style="white-space:pre"> </span>-1.322000<span class="Apple-tab-span" style="white-space:pre"> </span>5.044592<span class="Apple-tab-span" style="white-space:pre"> </span>6.905180<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0<span 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class="Apple-tab-span" style="white-space:pre"> </span>2.754821<span class="Apple-tab-span" style="white-space:pre"> </span>6.905180<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0</div><div class="">O<span class="Apple-tab-span" style="white-space:pre"> </span>11.123235<span class="Apple-tab-span" style="white-space:pre"> </span>3.667182<span class="Apple-tab-span" style="white-space:pre"> </span>6.905180<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0</div><div class="">O<span class="Apple-tab-span" style="white-space:pre"> </span>12.445235<span class="Apple-tab-span" style="white-space:pre"> </span>1.377410<span class="Apple-tab-span" style="white-space:pre"> </span>6.905180<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0</div><div class="">O<span class="Apple-tab-span" style="white-space:pre"> </span>6.093490<span class="Apple-tab-span" style="white-space:pre"> </span>5.044592<span class="Apple-tab-span" style="white-space:pre"> </span>6.905180<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0</div><div class="">O<span class="Apple-tab-span" style="white-space:pre"> </span>8.737490<span class="Apple-tab-span" style="white-space:pre"> </span>5.044592<span class="Apple-tab-span" style="white-space:pre"> </span>6.905180<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0</div><div class="">O<span class="Apple-tab-span" style="white-space:pre"> </span>9.801235<span class="Apple-tab-span" style="white-space:pre"> </span>1.377410<span class="Apple-tab-span" style="white-space:pre"> </span>6.905180<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0</div><div class="">O<span class="Apple-tab-span" style="white-space:pre"> </span>-1.853873<span class="Apple-tab-span" style="white-space:pre"> </span>3.211001<span class="Apple-tab-span" style="white-space:pre"> </span>5.000000<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0</div><div class="">O<span class="Apple-tab-span" style="white-space:pre"> </span>3.707745<span class="Apple-tab-span" style="white-space:pre"> </span>0.000000<span class="Apple-tab-span" style="white-space:pre"> </span>5.000000<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0</div><div class="">O<span class="Apple-tab-span" style="white-space:pre"> </span>1.853873<span class="Apple-tab-span" style="white-space:pre"> </span>3.211001<span class="Apple-tab-span" style="white-space:pre"> </span>5.000000<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0</div><div class="">O<span class="Apple-tab-span" style="white-space:pre"> </span>5.561618<span class="Apple-tab-span" style="white-space:pre"> </span>3.211001<span class="Apple-tab-span" style="white-space:pre"> </span>5.000000<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0</div><div class="">O<span class="Apple-tab-span" style="white-space:pre"> </span>11.123235<span class="Apple-tab-span" style="white-space:pre"> </span>0.000000<span class="Apple-tab-span" style="white-space:pre"> </span>5.000000<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0</div><div class="">O<span class="Apple-tab-span" style="white-space:pre"> </span>9.269363<span class="Apple-tab-span" style="white-space:pre"> </span>3.211001<span class="Apple-tab-span" style="white-space:pre"> </span>5.000000<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0</div><div class=""><br class=""></div><div class="">CELL_PARAMETERS angstrom</div><div class="">14.8309803009 0.0000000000 0.0000000000</div><div class="">-3.7077450752 6.4220028518 0.0000000000</div><div class="">0.00000000000 0.0000000000 35.2414398193</div><div class=""><br class=""></div><div class="">K_POINTS gamma</div></div><div class="">----------------------------------------------------------------------------------</div><div class=""><br class=""></div><div class="">cheers,</div><div class=""><br class=""></div><div class="">Ganes</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">------------------------------------------------------------------------<br class=""><div class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); 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color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">-----------------------------------------------------------------------</div><div style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">Ganes Shukri</div><div style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">Faculty Member</div><div style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">Advanced Functional Materials Research Group</div><div style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">Dept. of Engineering Physics</div><div style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">Bandung Institute of Technology</div><div style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">-----------------------------------------------------------------------</div><br class="Apple-interchange-newline"></div></div><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">
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