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Hi Prof. Blaha,</div>
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<br>
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<div style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);"><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">Thanks, for the reply. I am using intel 2016. I did apply the patch
<span style="color: rgb(0, 0, 0); font-family: courier, "courier new", monospace; font-size: 14.875px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400;">
get_nloat.patch </span>in SRC_lapwso but I still have the same problem. I am not sure if the patch was the problem as I have done many calculations with spin-orbit coupling (SOC) for different kind of materials without any problem. Perhaps there is something
specific about this system. Here is my structure after I initialized with SO (SO along 001 doesn't break any symmetry, so struct file is exactly the same as structure without SOC)</span></div>
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</span></div>
<div style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);"><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
<div>Cd3As2 s-o calc. M|| 0.00 0.00 1.00 </div>
<div>P 6 137_ </div>
<div> </div>
<div> 16.903600 16.903600 23.905035 90.000000 90.000000 90.000000 </div>
<div>ATOM -1: X=0.25000000 Y=0.00000000 Z=0.10300000</div>
<div> MULT= 8 ISPLIT= 8</div>
<div> -1: X=0.75000000 Y=0.00000000 Z=0.89700000</div>
<div> -1: X=0.50000000 Y=0.25000000 Z=0.60300000</div>
<div> -1: X=0.50000000 Y=0.75000000 Z=0.39700000</div>
<div> -1: X=0.25000000 Y=0.50000000 Z=0.10300000</div>
<div> -1: X=0.75000000 Y=0.50000000 Z=0.89700000</div>
<div> -1: X=0.00000000 Y=0.25000000 Z=0.60300000</div>
<div> -1: X=0.00000000 Y=0.75000000 Z=0.39700000</div>
<div>Cd NPT= 781 R0=.000010000 RMT= 2.20000 Z: 48.00000 </div>
<div>LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000</div>
<div> 1.0000000 0.0000000 0.0000000</div>
<div> 0.0000000 1.0000000 0.0000000</div>
<div>ATOM -2: X=0.25000000 Y=0.03300000 Z=0.36400000</div>
<div> MULT= 8 ISPLIT= 8</div>
<div> -2: X=0.75000000 Y=0.96700000 Z=0.63600000</div>
<div> -2: X=0.46700000 Y=0.25000000 Z=0.86400000</div>
<div> -2: X=0.53300000 Y=0.75000000 Z=0.13600000</div>
<div> -2: X=0.25000000 Y=0.46700000 Z=0.36400000</div>
<div> -2: X=0.75000000 Y=0.53300000 Z=0.63600000</div>
<div> -2: X=0.03300000 Y=0.25000000 Z=0.86400000</div>
<div> -2: X=0.96700000 Y=0.75000000 Z=0.13600000</div>
<div>Cd NPT= 781 R0=.000010000 RMT= 2.20000 Z: 48.00000 </div>
<div>LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000</div>
<div> 1.0000000 0.0000000 0.0000000</div>
<div> 0.0000000 1.0000000 0.0000000</div>
<div>ATOM -3: X=0.25000000 Y=0.53300000 Z=0.64700000</div>
<div> MULT= 8 ISPLIT= 8</div>
<div> -3: X=0.75000000 Y=0.46700000 Z=0.35300000</div>
<div> -3: X=0.96700000 Y=0.25000000 Z=0.14700000</div>
<div> -3: X=0.03300000 Y=0.75000000 Z=0.85300000</div>
<div> -3: X=0.25000000 Y=0.96700000 Z=0.64700000</div>
<div> -3: X=0.75000000 Y=0.03300000 Z=0.35300000</div>
<div> -3: X=0.53300000 Y=0.25000000 Z=0.14700000</div>
<div> -3: X=0.46700000 Y=0.75000000 Z=0.85300000</div>
<div>Cd NPT= 781 R0=.000010000 RMT= 2.20000 Z: 48.00000 </div>
<div>LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000</div>
<div> 1.0000000 0.0000000 0.0000000</div>
<div> 0.0000000 1.0000000 0.0000000</div>
<div>ATOM -4: X=0.48900000 Y=0.51100000 Z=0.25000000</div>
<div> MULT= 8 ISPLIT= 8</div>
<div> -4: X=0.51100000 Y=0.48900000 Z=0.75000000</div>
<div> -4: X=0.98900000 Y=0.48900000 Z=0.75000000</div>
<div> -4: X=0.01100000 Y=0.51100000 Z=0.25000000</div>
<div> -4: X=0.01100000 Y=0.98900000 Z=0.25000000</div>
<div> -4: X=0.98900000 Y=0.01100000 Z=0.75000000</div>
<div> -4: X=0.51100000 Y=0.01100000 Z=0.75000000</div>
<div> -4: X=0.48900000 Y=0.98900000 Z=0.25000000</div>
<div>As NPT= 781 R0=.000050000 RMT= 2.20000 Z: 33.00000 </div>
<div>LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068</div>
<div> 0.0000000-0.7071068 0.7071068</div>
<div> -1.0000000 0.0000000 0.0000000</div>
<div>ATOM -5: X=0.25000000 Y=0.25000000 Z=0.01100000</div>
<div> MULT= 4 ISPLIT= 8</div>
<div> -5: X=0.75000000 Y=0.75000000 Z=0.98900000</div>
<div> -5: X=0.25000000 Y=0.25000000 Z=0.51100000</div>
<div> -5: X=0.75000000 Y=0.75000000 Z=0.48900000</div>
<div>As NPT= 781 R0=.000050000 RMT= 2.20000 Z: 33.00000 </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=0.75000000 Y=0.25000000 Z=0.00000000</div>
<div> MULT= 4 ISPLIT= 8</div>
<div> -6: X=0.25000000 Y=0.75000000 Z=0.00000000</div>
<div> -6: X=0.25000000 Y=0.75000000 Z=0.50000000</div>
<div> -6: X=0.75000000 Y=0.25000000 Z=0.50000000</div>
<div>As NPT= 781 R0=.000050000 RMT= 2.20000 Z: 33.00000 </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> 16 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 A 1 so. oper. type orig. index</div>
<div> 1 0 0 0.00000000</div>
<div> 0 1 0 0.00000000</div>
<div> 0 0 1 0.00000000</div>
<div> 2 A 2</div>
<div>-1 0 0 0.50000000</div>
<div> 0-1 0 0.50000000</div>
<div> 0 0 1 0.00000000</div>
<div> 3 A 3</div>
<div> 0 1 0 0.50000000</div>
<div>-1 0 0 0.00000000</div>
<div> 0 0-1 0.50000000</div>
<div> 4 A 8</div>
<div> 0 1 0 0.00000000</div>
<div>-1 0 0 0.50000000</div>
<div> 0 0 1 0.50000000</div>
<div> 5 A 9</div>
<div> 0-1 0 0.00000000</div>
<div> 1 0 0 0.50000000</div>
<div> 0 0-1 0.50000000</div>
<div> 6 A 10</div>
<div> 0-1 0 0.50000000</div>
<div> 1 0 0 0.00000000</div>
<div> 0 0 1 0.50000000</div>
<div> 7 A 11</div>
<div> 1 0 0 0.50000000</div>
<div> 0 1 0 0.50000000</div>
<div> 0 0-1 0.00000000</div>
<div> 8 A 16</div>
<div>-1 0 0 0.00000000</div>
<div> 0 1 0 0.50000000</div>
<div> 0 0-1 0.00000000</div>
<div> 9 B 4</div>
<div>-1 0 0 0.50000000</div>
<div> 0 1 0 0.00000000</div>
<div> 0 0 1 0.00000000</div>
<div> 10 B 5</div>
<div> 0-1 0 0.00000000</div>
<div>-1 0 0 0.00000000</div>
<div> 0 0-1 0.50000000</div>
<div> 11 B 6</div>
<div> 0-1 0 0.50000000</div>
<div>-1 0 0 0.50000000</div>
<div> 0 0 1 0.50000000</div>
<div> 12 B 7</div>
<div> 0 1 0 0.50000000</div>
<div> 1 0 0 0.50000000</div>
<div> 0 0-1 0.50000000</div>
<div> 13 B 12</div>
<div> 0 1 0 0.00000000</div>
<div> 1 0 0 0.00000000</div>
<div> 0 0 1 0.50000000</div>
<div> 14 B 13</div>
<div> 1 0 0 0.50000000</div>
<div> 0-1 0 0.00000000</div>
<div> 0 0-1 0.00000000</div>
<div> 15 B 14</div>
<div> 1 0 0 0.00000000</div>
<div> 0-1 0 0.50000000</div>
<div> 0 0 1 0.00000000</div>
<div> 16 B 15</div>
<div><br>
</div>
Is there anything else I could do to fix it?</span></div>
<div style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);"><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;"><br>
</span></div>
<div style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);"><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">Thanks,</span></div>
<div style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);"><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">Fhokrul</span></div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pblaha@theochem.tuwien.ac.at><br>
<b>Sent:</b> Wednesday, April 18, 2018 2:12 PM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Subject:</b> Re: [Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation</font>
<div> </div>
</div>
<div class="BodyFragment"><font size="2"><span style="font-size:11pt;">
<div class="PlainText">What version of ifort compiler are you using ?<br>
<br>
With new versions (from 2016 on ?) you need to apply the patch for <br>
lapwso discussed in the mailing list a couple of times.<br>
<br>
On 04/18/2018 02:06 PM, Md. Fhokrul Islam wrote:<br>
> Dear Wien2k users,<br>
> <br>
> I am trying to run a bandstructure calculation of Cd3As2 semi-metal with <br>
> spin-orbit coupling. It works fine without spin-orbit coupling (SOC) but <br>
> I get the following error wen I turn on SOC .<br>
> <br>
> LAPW2: semicore band-ranges too large<br>
> cp: cannot stat \u2018.in.tmp\u2019: No such file or directory<br>
> LAPW2: semicore band-ranges too large<br>
> (standard_in) 1: syntax error<br>
> (standard_in) 1: syntax error<br>
> .....<br>
> .....<br>
> <br>
> In the mailing list I saw some discussion about 'LAPW2: semicore <br>
> band-ranges too large error' but those seem to be related to the choice <br>
> of Rmt or RKmax. But in my case I am using Rmt=2.2 for all atoms and <br>
> RKmax=7. The output files from both lapw1 and lapwso looks ok but it <br>
> crashes at lapw2.<br>
> <br>
> Since it works fine without SOC, I am not sure what parameter I should <br>
> change for SOC calculation. I would appreciate any suggestion to fix <br>
> the problem.<br>
> <br>
> <br>
> Thanks,<br>
> Fhokrul<br>
> <br>
> <br>
> <br>
> <br>
> _______________________________________________<br>
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> <br>
<br>
-- <br>
<br>
P.Blaha<br>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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