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<div> Dear WIEN2k users,</div>
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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>
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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;">
0.4190</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>
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Luigi Maduro</div>
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