<div dir="ltr"><div style="color:rgb(0,0,0);font-size:14px;line-height:1.7"><span style="color:rgb(68,68,68);font-family:'Microsoft YaHei UI','Microsoft YaHei',宋体,Calibri,sans-serif;font-size:15px;line-height:21px">Dear all,</span><div style="line-height:21px;color:rgb(68,68,68);font-family:'Microsoft YaHei UI','Microsoft YaHei',宋体,Calibri,sans-serif;font-size:15px">
<br></div><div style="line-height:21px;color:rgb(68,68,68);font-family:'Microsoft YaHei UI','Microsoft YaHei',宋体,Calibri,sans-serif;font-size:15px">I am doing a scf calculation of Al(111) slab of 61 Al monolayers. Everytime when I use the default in1, inm files, the job stops at the second iteration at lapw2 due to QTL-B problem for s orbital of the top and bottom surface Al atoms. I guess the charge density flucates too much. I tried to change the linerization energy of the two surface Al atom to be lower than the inside Al atoms.</div>
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So I changed the mixing parameter to be 0.01 or less. Even though I use very small mixing parameter, but the job still stops at lapw1 due to the SELECT error in the third iteration. I still can observe that the charge flucations too large. </div>
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I also tried to add Al 4s orbital and 3d orbital into the exceptions in file case.in1, but all do not work as I expected. Surpringly when I use thinner Al slab, say, 12 monolayer, the scf calculation moves smoothly with all default input files.</div>
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Could anyone help with this? thanks a lot in advance.</div><div style="line-height:21px;color:rgb(68,68,68);font-family:'Microsoft YaHei UI','Microsoft YaHei',宋体,Calibri,sans-serif;font-size:15px"><br></div>
<div style="line-height:21px;color:rgb(68,68,68);font-family:'Microsoft YaHei UI','Microsoft YaHei',宋体,Calibri,sans-serif;font-size:15px">wenmei</div><div style="line-height:21px;color:rgb(68,68,68);font-family:'Microsoft YaHei UI','Microsoft YaHei',宋体,Calibri,sans-serif;font-size:15px">
Institute of Physics, Chinese Academy of Sciences</div><div style="line-height:21px;color:rgb(68,68,68);font-family:'Microsoft YaHei UI','Microsoft YaHei',宋体,Calibri,sans-serif;font-size:15px">Beijing, China</div>
<div style="line-height:21px;color:rgb(68,68,68);font-family:'Microsoft YaHei UI','Microsoft YaHei',宋体,Calibri,sans-serif;font-size:15px"><br></div><div style="line-height:21px;color:rgb(68,68,68);font-family:'Microsoft YaHei UI','Microsoft YaHei',宋体,Calibri,sans-serif;font-size:15px">
The following is my struct file.</div><div style="line-height:21px;color:rgb(68,68,68);font-family:'Microsoft YaHei UI','Microsoft YaHei',宋体,Calibri,sans-serif;font-size:15px"><span style="line-height:22px;font-size:12pt">=========================</span></div>
<div style="line-height:21px;color:rgb(68,68,68);font-family:'Microsoft YaHei UI','Microsoft YaHei',宋体,Calibri,sans-serif;font-size:15px"><span style="line-height:22px;font-size:12pt">xyz2struct</span></div>
<div style="line-height:21px;color:rgb(68,68,68);font-family:'Microsoft YaHei UI','Microsoft YaHei',宋体,Calibri,sans-serif;font-size:15px"><div>H LATTICE,NONEQUIV.ATOMS: 31 164 P-3m1 </div><div>MODE OF CALC=RELA </div>
<div> 5.398400 5.398400302.261250 90.000000 90.000000120.000000</div><div>ATOM -1: X=0.00000000 Y=0.00000000 Z=0.06251964</div><div> MULT= 2 ISPLIT= 4</div><div> -1: X=0.00000000 Y=0.00000000 Z=0.93748036</div>
<div>Al1 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0</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=0.00000000 Y=0.00000000 Z=0.15001571</div><div> MULT= 2 ISPLIT= 4</div><div> -2: X=0.00000000 Y=0.00000000 Z=0.84998429</div><div>Al2 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0</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=0.23751178</div>
<div> MULT= 2 ISPLIT= 4</div><div> -3: X=0.00000000 Y=0.00000000 Z=0.76248822</div><div>Al3 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0</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=0.00000000 Y=0.00000000 Z=0.32500785</div><div> MULT= 2 ISPLIT= 4</div>
<div> -4: X=0.00000000 Y=0.00000000 Z=0.67499215</div><div>Al4 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0</div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div></div><div style="line-height:21px;color:rgb(68,68,68);font-family:'Microsoft YaHei UI','Microsoft YaHei',宋体,Calibri,sans-serif;font-size:15px">
<div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div>ATOM -5: X=0.00000000 Y=0.00000000 Z=0.41250392</div><div> MULT= 2 ISPLIT= 4</div>
<div> -5: X=0.00000000 Y=0.00000000 Z=0.58749608</div><div>Al5 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0</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=0.00000000 Y=0.00000000 Z=0.50000000</div><div> MULT= 1 ISPLIT= 4</div><div>Al6 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0</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 -7: X=0.00000000 Y=0.00000000 Z=0.54374804</div>
<div> MULT= 2 ISPLIT= 4</div><div> -7: X=0.00000000 Y=0.00000000 Z=0.45625196</div><div>Al7 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0</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 -8: X=0.00000000 Y=0.00000000 Z=0.63124410</div><div> MULT= 2 ISPLIT= 4</div>
<div> -8: X=0.00000000 Y=0.00000000 Z=0.36875590</div><div>Al8 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0</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 -9: X=0.00000000 Y=0.00000000 Z=0.71874019</div><div><div> MULT= 2 ISPLIT= 4</div><div> -9: X=0.00000000 Y=0.00000000 Z=0.28125981</div>
<div>Al9 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0</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 -10: X=0.00000000 Y=0.00000000 Z=0.80623625</div><div> MULT= 2 ISPLIT= 4</div><div> -10: X=0.00000000 Y=0.00000000 Z=0.19376375</div><div>Al10 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0</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 -11: X=0.00000000 Y=0.00000000 Z=0.89373232</div>
<div> MULT= 2 ISPLIT= 4</div><div> -11: X=0.00000000 Y=0.00000000 Z=0.10626768</div><div>Al11 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0</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 -12: X=0.66666667 Y=0.33333333 Z=0.09168499</div><div> MULT= 2 ISPLIT= 4</div>
<div> -12: X=0.33333333 Y=0.66666667 Z=0.90831501</div><div>Al12 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0</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 -13: X=0.66666667 Y=0.33333333 Z=0.17918106</div><div> MULT= 2 ISPLIT= 4</div><div><div> -13: X=0.33333333 Y=0.66666667 Z=0.82081894</div>
<div>Al13 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0</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 -14: X=0.66666667 Y=0.33333333 Z=0.26667715</div><div> MULT= 2 ISPLIT= 4</div><div> -14: X=0.33333333 Y=0.66666667 Z=0.73332285</div><div>Al14 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0</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 -15: X=0.66666667 Y=0.33333333 Z=0.35417321</div>
<div> MULT= 2 ISPLIT= 4</div><div> -15: X=0.33333333 Y=0.66666667 Z=0.64582679</div><div>Al15 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0</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 -16: X=0.66666667 Y=0.33333333 Z=0.44166928</div><div> MULT= 2 ISPLIT= 4</div>
<div> -16: X=0.33333333 Y=0.66666667 Z=0.55833072</div><div>Al16 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0</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 -17: X=0.66666667 Y=0.33333333 Z=0.52916535</div><div> MULT= 2 ISPLIT= 4</div><div> -17: X=0.33333333 Y=0.66666667 Z=0.47083465</div>
</div><div><div>Al17 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0</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 -18: X=0.66666667 Y=0.33333333 Z=0.61666143</div><div> MULT= 2 ISPLIT= 4</div><div> -18: X=0.33333333 Y=0.66666667 Z=0.38333857</div><div>Al18 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0</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 -19: X=0.66666667 Y=0.33333333 Z=0.70415750</div>
<div> MULT= 2 ISPLIT= 4</div><div> -19: X=0.33333333 Y=0.66666667 Z=0.29584250</div><div>Al19 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0</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 -20: X=0.66666667 Y=0.33333333 Z=0.79165357</div><div> MULT= 2 ISPLIT= 4</div>
<div> -20: X=0.33333333 Y=0.66666667 Z=0.20834643</div><div>Al20 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0</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 -21: X=0.66666667 Y=0.33333333 Z=0.87914965</div><div> MULT= 2 ISPLIT= 4</div><div> -21: X=0.33333333 Y=0.66666667 Z=0.12085035</div>
<div>Al21 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0</div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div></div><div><div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div>
<div>ATOM -22: X=0.33333333 Y=0.66666667 Z=0.07710231</div><div> MULT= 2 ISPLIT= 4</div><div> -22: X=0.66666667 Y=0.33333333 Z=0.92289769</div><div>Al22 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0</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 -23: X=0.33333333 Y=0.66666667 Z=0.16459839</div>
<div> MULT= 2 ISPLIT= 4</div><div> -23: X=0.66666667 Y=0.33333333 Z=0.83540161</div><div>Al23 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0</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 -24: X=0.33333333 Y=0.66666667 Z=0.25209446</div><div> MULT= 2 ISPLIT= 4</div>
<div> -24: X=0.66666667 Y=0.33333333 Z=0.74790554</div><div>Al24 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0</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 -25: X=0.33333333 Y=0.66666667 Z=0.33959053</div><div> MULT= 2 ISPLIT= 4</div><div> -25: X=0.66666667 Y=0.33333333 Z=0.66040947</div>
<div>Al25 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0</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><div>ATOM -26: X=0.33333333 Y=0.66666667 Z=0.42708660</div><div> MULT= 2 ISPLIT= 4</div><div> -26: X=0.66666667 Y=0.33333333 Z=0.57291340</div><div>Al26 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0</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 -27: X=0.33333333 Y=0.66666667 Z=0.51458268</div>
<div> MULT= 2 ISPLIT= 4</div><div> -27: X=0.66666667 Y=0.33333333 Z=0.48541732</div><div>Al27 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0</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 -28: X=0.33333333 Y=0.66666667 Z=0.60207875</div><div> MULT= 2 ISPLIT= 4</div>
<div> -28: X=0.66666667 Y=0.33333333 Z=0.39792125</div><div>Al28 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0</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 -29: X=0.33333333 Y=0.66666667 Z=0.68957483</div><div> MULT= 2 ISPLIT= 4</div><div> -29: X=0.66666667 Y=0.33333333 Z=0.31042517</div>
<div>Al29 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0</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 -30: X=0.33333333 Y=0.66666667 Z=0.77707089</div><div> MULT= 2 ISPLIT= 4</div></div><div><div> -30: X=0.66666667 Y=0.33333333 Z=0.22292911</div><div>Al30 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0</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 -31: X=0.33333333 Y=0.66666667 Z=0.86456696</div>
<div> MULT= 2 ISPLIT= 4</div><div> -31: X=0.66666667 Y=0.33333333 Z=0.13543304</div><div>Al31 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0</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><div><div> 12 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> 0-1 0 0.00000000</div><div> 1-1 0 0.00000000</div><div> 0 0 1 0.00000000</div><div> 2</div><div>-1 1 0 0.00000000</div><div>-1 0 0 0.00000000</div><div> 0 0 1 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> 1-1 0 0.00000000</div><div> 0-1 0 0.00000000</div><div> 0 0-1 0.00000000</div><div> 5</div>
<div>-1 0 0 0.00000000</div><div>-1 1 0 0.00000000</div><div> 0 0-1 0.00000000</div><div> 6</div><div>-1 0 0 0.00000000</div><div> 0-1 0 0.00000000</div><div> 0 0-1 0.00000000</div></div><div><div> 7</div><div>
0 1 0 0.00000000</div><div>-1 1 0 0.00000000</div><div> 0 0-1 0.00000000</div><div> 8</div><div> 1-1 0 0.00000000</div><div> 1 0 0 0.00000000</div><div> 0 0-1 0.00000000</div><div> 9</div><div> 0-1 0 0.00000000</div>
<div>-1 0 0 0.00000000</div><div> 0 0 1 0.00000000</div><div> 10</div><div>-1 1 0 0.00000000</div><div> 0 1 0 0.00000000</div><div> 0 0 1 0.00000000</div><div> 11</div><div> 1 0 0 0.00000000</div><div> 1-1 0 0.00000000</div>
<div> 0 0 1 0.00000000</div><div> 12</div></div></div></div></div></div><br style="color:rgb(0,0,0);font-family:arial,verdana,sans-serif;font-size:14px;line-height:23px"></div>