<div dir="ltr"><span class="gmail-im" style="color:rgb(80,0,80)"><pre style="white-space:pre-wrap;font-size:14px;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0)"><font face="arial, helvetica, sans-serif">Dear Professor Laurence Marks,</font></pre><pre style="white-space:pre-wrap;font-size:14px;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0)"><font face="arial, helvetica, sans-serif"><br></font></pre><pre style="white-space:pre-wrap;font-size:14px;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0)"><font face="arial, helvetica, sans-serif">Thanks a lot for your great suggestions. I use runsp to perform the calculations. In additon, could you kindly tell me where I can get the information for HDLO?</font></pre><pre style="white-space:pre-wrap;font-size:14px;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0)"><font face="arial, helvetica, sans-serif"><br></font></pre><pre style="white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px"><br></pre></span><pre style="white-space:pre-wrap;font-size:14px;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0)"><span style="color:rgb(34,34,34);font-size:small;white-space:normal"><font face="arial, helvetica, sans-serif">Moments for spin-up Ho for the last 20 cycles are as follows:</font></span></pre><span class="gmail-im" style="color:rgb(80,0,80)"><pre style="white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px"><font color="#000000"><span style="font-size:14px">:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.77299
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.76265
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.75577
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.75164
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.75338
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.75128
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.75945
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.75596
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.75285
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.75474
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.75939
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.75724
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.75283
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.74206
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.74114
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.74064
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.74125
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.74089
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.74351
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.74294</span></font></pre><pre style="white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px"><font color="#000000"><span style="font-size:14px"><br></span></font></pre></span><pre style="white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px"><font color="#000000"><span style="font-size:14px">What can we get from that? I am confused. Due to the limit of the size of mail, I will show the change of Fermi energy in the next mail.</span></font></pre><pre style="white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px"><font color="#000000"><span style="font-size:14px"><br></span></font></pre><pre style="white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px"><font color="#000000"><span style="font-size:14px">Best,</span></font></pre><pre style="white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px"><font color="#000000"><span style="font-size:14px">Wang</span></font></pre><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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