<div dir="ltr">Dear Dr. Tran,<div><br></div><div>Due to the limit of the size of the mail, I can only show the DIS and ENE for the last 10 iterations.</div><div><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 class="gmail-im" style="color:rgb(80,0,80)">
<div style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;white-space:normal">:DIS : CHARGE DISTANCE ( 0.320257 for atom 4 spin 1) 0.184298</div><div style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;white-space:normal">:DIS : CHARGE DISTANCE ( 0.234098 for atom 4 spin 1) 0.099929</div><div style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;white-space:normal">:DIS : CHARGE DISTANCE ( 0.267974 for atom 4 spin 1) 0.131003</div><div style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;white-space:normal">:DIS : CHARGE DISTANCE ( 0.265089 for atom 4 spin 1) 0.148614</div><div style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;white-space:normal">:DIS : CHARGE DISTANCE ( 0.139098 for atom 3 spin 2) 0.090299</div><div style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;white-space:normal">:DIS : CHARGE DISTANCE ( 0.112944 for atom 4 spin 1) 0.124518</div><div style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;white-space:normal">:DIS : CHARGE DISTANCE ( 0.049563 for atom 4 spin 2) 0.085984</div><div style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;white-space:normal">:DIS : CHARGE DISTANCE ( 0.053754 for atom 3 spin 2) 0.095868</div><div style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;white-space:normal">:DIS : CHARGE DISTANCE ( 0.109521 for atom 3 spin 2) 0.109723</div><div style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;white-space:normal">:DIS : CHARGE DISTANCE ( 0.111655 for atom 4 spin 1) 0.110715</div>
<div style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;white-space:normal">:ENE : ********** TOTAL ENERGY IN Ry = -210627.57163517</div><div style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;white-space:normal">:ENE : ********** TOTAL ENERGY IN Ry = -210627.57048683</div><div style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;white-space:normal">:ENE : ********** TOTAL ENERGY IN Ry = -210627.57105811</div><div style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;white-space:normal">:ENE : ********** TOTAL ENERGY IN Ry = -210627.57078343</div><div style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;white-space:normal">:ENE : ********** TOTAL ENERGY IN Ry = -210627.57000214</div><div style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;white-space:normal">:ENE : ********** TOTAL ENERGY IN Ry = -210627.57025711</div><div style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;white-space:normal">:ENE : ********** TOTAL ENERGY IN Ry = -210627.57019130</div><div style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;white-space:normal">:ENE : ********** TOTAL ENERGY IN Ry = -210627.57020222</div><div style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;white-space:normal">:ENE : ********** TOTAL ENERGY IN Ry = -210627.57007722</div><div style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;white-space:normal">:ENE : ********** TOTAL ENERGY IN Ry = -210627.57002210</div></span><span class="gmail-HOEnZb"><font color="#888888">
Wang</font></span></pre></div></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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