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<p>Hi,<br>
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<p><span style="font-size: 12pt;">I am not sure, bu</span><span style="font-size: 12pt;">t t</span><span style="font-size: 12pt;">his kind of crash can occur when the basis set
</span><span style="font-size: 12pt;">is too large</span><span style="font-size: 12pt;"> and leads to linear dependency. <span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px; background-color: rgb(255, 255, 255);">W</span><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px; background-color: rgb(255, 255, 255);">hat
is the smallest RMT in your cell and wha</span><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px; background-color: rgb(255, 255, 255);">t </span><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px; background-color: rgb(255, 255, 255);">RMT*KMAX</span><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px; background-color: rgb(255, 255, 255);"> did </span><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px; background-color: rgb(255, 255, 255);">you
choose in case.in1? </span></span></p>
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<p>Comment: <span style="font-size: 12pt;">The position of atoms should not matter at all. In addition, you
</span><span style="font-size: 12pt;">can </span><span style="font-size: 12pt;">not change position</span><span style="font-size: 12pt;"> of atoms since the symmetry operations wil</span><span style="font-size: 12pt;">l no be the correct ones</span><span style="font-size: 12pt;">.</span></p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Luigi Maduro - TNW <L.A.Maduro@tudelft.nl><br>
<b>Sent:</b> Wednesday, April 1, 2020 5:10 PM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Subject:</b> [Wien] 3R crystal structure WS2 SCF problem</font>
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<div> Dear WIEN2k users,</div>
<div><br>
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<div>I am running WIEN2k version 19.1 with the 2017 version 4 intel fortran compiler. I am trying to run an SCF calculation of 3R WS2 unit cell.</div>
<div>The .struct file was created with the crystallographic information found in the american mineralogist crystal structure database:</div>
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<div>Spacegroup 160 </div>
<div>a = b = 3.158 Angstrom, c = 18.49 Angstrom, alpha = beta = 90, gamma = 120</div>
<div>W = 0 0 0</div>
<div>S = 0 0 0.2497</div>
<div>S = 0 0 0.4917</div>
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<div>I used hex2rhomb to write down the atomic coordinates into rhombohedral coordinates, as is needed by WIEN2k, giving the atomic coordinates:</div>
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W = 0 0 0</div>
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S = <span style="font-family:Calibri,Helvetica,sans-serif,Helvetica,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px">
0.2497</span> <span style="font-family:Calibri,Helvetica,sans-serif,Helvetica,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px">
0.2497</span> 0.2497</div>
<div style="font-family:Calibri,Helvetica,sans-serif,Helvetica,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px">
S = <span style="font-family:Calibri,Helvetica,sans-serif,Helvetica,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px">
0.4190</span> <span style="font-family:Calibri,Helvetica,sans-serif,Helvetica,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px">0.4190</span> 0.4190</div>
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However, when I try to run a regular SCF cycle the calculation crashes at the first SCF cycle when it reaches the lapw1 script.</div>
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The following error is found in lapw1.error:</div>
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Cholesky INFO = 274</div>
<div>'SECLR4' - POTRF (Scalapack/LAPACK) failed</div>
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<div>In the past I noticed that when there are atoms at the borders of the unit cell the SCF calculation crashes, so I thought that maybe that this can be fixed by shifting the atoms a bit in the unit cell. The new atomic coordinates are, after using hex2rhomb:</div>
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W = 0.15 0.15 0.15</div>
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S = 0.3997 0.3997 0.3997</div>
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S = 0.5690 0.5690 0.5690</div>
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However, this gives the same error as before.</div>
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Any suggestions on how to go forward is highly appreciated.</div>
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Kind regards,</div>
<div style="font-family:Calibri,Helvetica,sans-serif,Helvetica,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px">
Luigi Maduro</div>
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