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<p>Hello,<br>
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<p>There is probably an error message also in <span style="color: rgb(33, 33, 33); font-family: "Segoe UI", "Segoe WP", "Segoe UI WPC", Tahoma, Arial, sans-serif; font-size: 15px; background-color: rgb(255, 255, 255);">output.log</span>. What is it?<br>
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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 Yifan Ding <yfding0375@foxmail.com><br>
<b>Sent:</b> Friday, May 14, 2021 5:31 PM<br>
<b>To:</b> wien<br>
<b>Subject:</b> [Wien] How to select the appropriate nband in hybrid functionals calculations</font>
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<div>Dear Wien2k developers，</div>
<div><br>
</div>
<div>
<div>When I tried to do hybrid functional calculation (YS-PBE0) on h-BN monolayer which was set a 4*4*1 supercell including 30 B atoms and 34 N atoms， all calculated attempts went wrong in the first loop.
</div>
<div><br>
</div>
<div>The following content comes from case.dayfile：</div>
<div><i>> lcore (04:48:28) 0.546u 0.788s 0:01.66 79.5% 0+0k 0+0io 2pf+0w</i></div>
<div><i>> hf -redklist -p -c (04:48:30) running HF in parallel mode</i></div>
<div><i>** HF crashed!</i></div>
<div><i>0.159u 0.253s 0:06.88 5.8% 0+0k 0+40io 0pf+0w</i></div>
<div><i>error: command /public/software/wien2k/WIEN2k_14/hfcpara -c hf.def failed</i></div>
<div><i><br>
</i></div>
<div><i>> stop error</i></div>
<div><br>
</div>
<div>I searched past mailing lists and found that there are few questions about hybrid functional errors, and several questions and answers about hybrid functional errors can't solve my problems. I put my calculation steps below， and any comments would be highly
appreciated. Thanks in advance!</div>
<div><br>
</div>
<div>1. Initialization</div>
<div>[yurc@node71 bigc-tahybridtest1]$ init_hf_lapw</div>
<div> Insulator, EF-inconsistency corrected</div>
<div>:GAP : 0.1301 Ry = 1.769 eV (provided you have a proper k-mesh)</div>
<div> Bandranges (emin - emax) and occupancy:</div>
<div>:BAN00120: 120 -0.462509 -0.403568 2.00000000</div>
<div>:BAN00121: 121 -0.403194 -0.379922 2.00000000</div>
<div>:BAN00122: 122 -0.403039 -0.378604 2.00000000</div>
<div>:BAN00123: 123 -0.393649 -0.368830 2.00000000</div>
<div>:BAN00124: 124 -0.391842 -0.367239 2.00000000</div>
<div>:BAN00125: 125 -0.388449 -0.357020 2.00000000</div>
<div>:BAN00126: 126 -0.388279 -0.353847 2.00000000</div>
<div>:BAN00127: 127 -0.388042 -0.333360 2.00000000</div>
<div>:BAN00128: 128 -0.387867 -0.326951 2.00000000</div>
<div>:BAN00129: 129 -0.129916 -0.120609 2.00000000</div>
<div>:BAN00130: 130 -0.128004 -0.113769 2.00000000</div>
<div>:BAN00131: 131 0.016334 0.034382 0.00000000</div>
<div>:BAN00132: 132 0.016486 0.034448 0.00000000</div>
<div>:BAN00133: 133 0.038904 0.046957 0.00000000</div>
<div>:BAN00134: 134 0.039002 0.047860 0.00000000</div>
<div>:BAN00135: 135 0.041063 0.051186 0.00000000</div>
<div> Energy to separate low and high energystates: -1.10359</div>
<div><br>
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<div><br>
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<div>:NOE : NUMBER OF ELECTRONS = 260.000</div>
<div><br>
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<div>You must set NBAND to at least NB_occ + 1 and you have 260.00 electrons</div>
<div>edit bigc-tahybridtest1.inhf ...</div>
<div>PS: For very accurate calc. and large NBAND you may have to increase EMAX in bigc-tahybridtest1.in1 by hand</div>
<div><br>
</div>
<div>Prepare k-mesh for HF. Use identical mesh and shift for IBZ and FBZ</div>
<div>Do you want to use a REDUCED k-mesh for HF (saving cpu-time) (Y/n) ? </div>
<div>Y</div>
<div> This script runs x kgen twice and generates equivalent meshes in the</div>
<div> IBZ and FBZ.</div>
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<div>KGEN ENDS</div>
<div>KGEN ENDS</div>
<div>How many k-points in full BZ?</div>
<div>If you type 0 you can give 3 numbers for nx,ny,nz</div>
<div>10</div>
<div> 2 symmetry operations without inversion</div>
<div> inversion added (non-spinpolarized non-so calculation)</div>
<div> NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)</div>
<div> length of reciprocal lattice vectors: 0.383 0.383 0.083 3.586 3.586 0.778</div>
<div> Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)</div>
<div> 5 k-points generated, ndiv= 3 3 1</div>
<div>KGEN ENDS</div>
<div>0.000u 0.012s 0:00.06 16.6%<span style="white-space:pre"> </span>0+0k 0+0io 0pf+0w</div>
<div> 1 symmetry operations without inversion</div>
<div> NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)</div>
<div> length of reciprocal lattice vectors: 0.383 0.383 0.083 3.586 3.586 0.778</div>
<div> Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)</div>
<div> 9 k-points generated, ndiv= 3 3 1</div>
<div>KGEN ENDS</div>
<div>0.000u 0.003s 0:00.04 0.0%<span style="white-space:pre"> </span>0+0k 0+0io 0pf+0w</div>
<div>Give nx,ny,nz for the reduced mesh</div>
<div>nx=?</div>
<div>1</div>
<div>ny=?</div>
<div>1</div>
<div>nz=?</div>
<div>1</div>
<div> 1 symmetry operations without inversion</div>
<div> NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)</div>
<div> length of reciprocal lattice vectors: 0.383 0.383 0.083 0.000 0.000 0.000</div>
<div> Specify 3 mesh-divisions (n1,n2,n3):</div>
<div> Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)</div>
<div> 1 k-points generated, ndiv= 1 1 1</div>
<div>KGEN ENDS</div>
<div>0.000u 0.004s 0:00.00 0.0%<span style="white-space:pre"> </span>0+0k 0+0io 0pf+0w</div>
<div> Now you can use run_lapw -hf -redklist ...</div>
<div>bigc-tahybridtest1.in0_grr and bigc-tahybridtest1.inhf and hf-kmesh prepared</div>
<div>Now do the hybrid calculation: run_lapw -hf -redklist ... </div>
<div>[yurc@node71 bigc-tahybridtest1]$ </div>
<div><br>
</div>
<div>The content of the file case.inhf is as follows:</div>
<div>case.inhf</div>
<div><i>0.25 alpha</i></div>
<div><i>T screened (T) or unscreened (F)</i></div>
<div><i>0.165 lambda</i></div>
<div><i>136 nband</i></div>
<div><i>6 gmax</i></div>
<div><i>3 lmaxe</i></div>
<div><i>3 lmaxv</i></div>
<div><i>1d-3 tolu</i></div>
<div><br>
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<div>2. SCF calculations</div>
<div>The command I used when submitting the calculation is "run_lapw -hf -redklist -ec 0.6 -p -i 999 > output.log".</div>
<div><br>
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<div>3. error information</div>
<div>I tried many times to calculate and modify the parameters. Every time, the error appears in first cycle in Hf calculation. The following is the file with error message:</div>
<div>-rw-r--r-- 1 yurc users 61 May 13 04:48 hf.error</div>
<div>-rw-r--r-- 1 yurc users 12 May 13 04:48 hf_5.error</div>
<div>-rw-r--r-- 1 yurc users 12 May 13 04:48 hf_4.error</div>
<div>-rw-r--r-- 1 yurc users 12 May 13 04:48 hf_3.error</div>
<div>-rw-r--r-- 1 yurc users 12 May 13 04:48 hf_2.error</div>
<div>-rw-r--r-- 1 yurc users 12 May 13 04:48 hf_1.error</div>
<div><br>
</div>
<div>The content of hf.error is:</div>
<div><i>** Error in Parallel HF</i></div>
<div><i>** testerror: Error in Parallel HF</i></div>
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<div>And the content of file from hf_1.error to hf_5.error is:</div>
<div><i>error in hf</i></div>
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<div>Thank you again for reading my question. Any suggestions are welcome！</div>
</div>
<div><br>
</div>
<div><span style="font-family:"lucida Grande",Verdana,"Microsoft YaHei"">Yifan Ding</span><br style="font-family:"lucida Grande",Verdana,"Microsoft YaHei"">
<br style="font-family:"lucida Grande",Verdana,"Microsoft YaHei"">
<span style="font-family:"lucida Grande",Verdana,"Microsoft YaHei"">Institute of Physics, Chinese Academy of Science (CAS)</span><br style="font-family:"lucida Grande",Verdana,"Microsoft YaHei"">
<span style="font-family:"lucida Grande",Verdana,"Microsoft YaHei"">Address: No.8 Zhongguancun South 3rd Street, Haidian District, Beijing</span><br style="font-family:"lucida Grande",Verdana,"Microsoft YaHei"">
<span style="font-family:"lucida Grande",Verdana,"Microsoft YaHei"">100190 China</span><br style="font-family:"lucida Grande",Verdana,"Microsoft YaHei"">
<span style="font-family:"lucida Grande",Verdana,"Microsoft YaHei"">E-mail: </span><a href="mailto:yfding@iphy.ac.cn" rel="noopener" target="_blank" style="outline:none; color:rgb(77,93,44); font-family:"lucida Grande",Verdana,"Microsoft YaHei"">yfding@iphy.ac.cn</a></div>
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