<div dir="ltr"><pre style="white-space:pre-wrap;font-size:14px;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0)"><pre style="white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px"><span style="color:rgb(34,34,34);font-size:small;white-space:normal"><font face="arial, helvetica, sans-serif">Fermi energy for the last 20 cycles are as follows:</font></span></pre><div class="gmail-m_-3278282543937404027gmail-gs" style="margin:0px;padding:0px 0px 20px;width:872px;color:rgb(34,34,34);font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;font-size:medium;white-space:normal"><div class="gmail-m_-3278282543937404027gmail-"><div id="gmail-m_-3278282543937404027gmail-:4x" class="gmail-m_-3278282543937404027gmail-ii gmail-m_-3278282543937404027gmail-gt gmail-m_-3278282543937404027gmail-adO" style="font-size:12.8px;direction:ltr;margin:8px 0px 0px;padding:0px"><div id="gmail-m_-3278282543937404027gmail-:4y" class="gmail-m_-3278282543937404027gmail-a3s gmail-m_-3278282543937404027gmail-aXjCH" style="overflow:hidden;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:small;line-height:1.5;font-family:Arial,Helvetica,sans-serif;outline:none"><div><div class="gmail-adm" style="margin:5px 0px"><div id="gmail-q_374" class="gmail-ajR gmail-h4" style="background-color:rgb(232,234,237);border:none;clear:both;line-height:6px;outline:none;width:24px;color:rgb(80,0,80);font-size:11px;border-radius:5.5px"><div class="gmail-ajT" style="background:url("https://www.gstatic.com/images/icons/material/system/2x/more_horiz_black_20dp.png") 50% 50%/20px no-repeat;height:11px;opacity:0.54;width:24px"></div></div></div><div class="gmail-im" style="color:rgb(80,0,80)"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><pre style="white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px"><pre style="white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px"><span style="font-size:14px">:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5662667548
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5662667548
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5721047722
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5721047722
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5756868976
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5756868976
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5795704932
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5795704932
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5772524846
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5772524846
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5787167153
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5787167153
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5783183635</span><span style="font-size:14px"><br></span></pre><pre style="white-space:pre-wrap;font-size:14px;word-wrap:break-word;margin-top:0px;margin-bottom:0px">:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5787167153
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5783183635
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5783183635
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5808046054
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5808046054
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5824255763
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5824255763
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5810426738
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5810426738
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5824489660
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5824489660
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5849447037
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5849447037
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5779989935
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5779989935
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5787587984
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5787587984
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5731964512
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5731964512
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5742282517
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5742282517
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5738107431
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5738107431
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5752780477
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5752780477
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5745195356
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5745195356</pre></pre><pre style="white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px"><br></pre><pre style="white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px"><br></pre><pre style="white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px">Best,</pre><pre style="white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px">Wang</pre></div></div></div></div></div></div></div></div></div></div></div></div></pre></div><br><div class="gmail_quote"><div dir="ltr">On Wed, Oct 31, 2018 at 4:35 PM Kefeng wang <<a href="mailto:wangkf80@gmail.com">wangkf80@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr">Dear all,<div><br></div><div>I am using wien17.1 to perform the DFT calculations for HoPtBi. For the Non-magnetic case, the convergence for the SCF calculation has been achieved using 8000 k points while for the AFM case, it is not convergent at all using 4096 k points after 100 iterations. The charge and energy keep fluctuating. However, for GdPtBi with the same lattice structure and AFM order, the corresponding calculations are convergent. I felt very confused. Thanks a lot for your help!</div><div><br></div><div><br></div><div>The struct file for HoPtBi is shown below:</div><div><br></div><div><div>R LATTICE,NONEQUIV.ATOMS: 6 160 R3m</div><div>MODE OF CALC=RELA unit=bohr</div><div> 8.860595 8.860595 43.407874 90.000000 90.000000120.000000</div><div>ATOM -1: X=0.87500000 Y=0.87500000 Z=0.87500000</div><div> MULT= 1 ISPLIT= 4</div><div>Pt1 NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.</div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div>ATOM -2: X=0.37500000 Y=0.37500000 Z=0.37500000</div><div> MULT= 1 ISPLIT= 4</div><div>Pt2 NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.</div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div>ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000</div><div> MULT= 1 ISPLIT= 4</div><div>Ho1 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 67.</div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div>ATOM -4: X=0.50000000 Y=0.50000000 Z=0.50000000</div><div> MULT= 1 ISPLIT= 4</div><div>Ho2 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 67.</div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0. 0.0000000 0.0000000 1.0000000</div><div>ATOM -5: X=0.75000000 Y=0.75000000 Z=0.75000000</div><div> MULT= 1 ISPLIT= 4</div><div>Bi1 NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.</div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div>ATOM -6: X=0.25000000 Y=0.25000000 Z=0.25000000</div><div> MULT= 1 ISPLIT= 4</div><div>Bi2 NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.</div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div> 6 NUMBER OF SYMMETRY OPERATIONS</div><div> 1 0 0 0.00000000</div><div> 0 1 0 0.00000000</div><div> 0 0 1 0.00000000</div><div> 1</div><div> 0 0 1 0.00000000<br></div><div><div> 1 0 0 0.00000000</div><div> 0 1 0 0.00000000</div><div> 2</div><div> 0 1 0 0.00000000</div><div> 0 0 1 0.00000000</div><div> 1 0 0 0.00000000</div><div> 3</div><div> 0 1 0 0.00000000</div><div> 1 0 0 0.00000000</div><div> 0 0 1 0.00000000</div><div> 4</div><div> 1 0 0 0.00000000</div><div> 0 0 1 0.00000000</div><div> 0 1 0 0.00000000</div><div> 5</div><div> 0 0 1 0.00000000</div><div> 0 1 0 0.00000000</div><div> 1 0 0 0.00000000</div><div> 6</div></div></div><div><br></div><div>Best,</div><div>Wang</div></div></div></div></div>
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