<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-2022-jp">
<style type="text/css" style="display:none;"> P {margin-top:0;margin-bottom:0;} </style>
</head>
<body dir="ltr">
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<div style="margin-top: 0px; margin-bottom: 0px;">
<p>Not sure if it is related, but the updates list at [1] under VERSION_17.1: 30.6.2017 mentions an improvement or fix related to the hf stop message:<br>
</p>
<p><br>
</p>
<span style="margin-top:0px;margin-bottom:0px">SRC_hf: hf.f "stop message" only for myid=0</span></div>
<div style="margin-top: 0px; margin-bottom: 0px;"><br>
</div>
<p>In your email below, if the directory is correct in that you are using WIEN2k 14 (14.1 or 14.2), you may want to consider trying the latest WIENk2k 21.1 version since in the updates list it shows several changes have been made to the hf code since version
14.</p>
<p><br>
</p>
<p>Similar to the discussion at [2], I'm not sure if you can use a mpi parallel hf calculation with a reduced k mesh of only 1 k-point (nx=ny=nz=1). You may want to try rerunning the calculation with more k-points for the reduced k mesh to see if that maybe
resolves the problem.<br>
</p>
<div style="margin-top: 0px; margin-bottom: 0px;"><br>
</div>
<div class="_Entity _EType_OWALinkPreview _EId_OWALinkPreview _EReadonly_1"></div>
[1] <a href="http://susi.theochem.tuwien.ac.at/reg_user/updates/" id="LPlnk">http://susi.theochem.tuwien.ac.at/reg_user/updates</a>/</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
[2] <a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2021-April/031612.html" id="LPlnk355570">
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2021-April/031612.html</a><br>
<div class="_Entity _EType_OWALinkPreview _EId_OWALinkPreview_1 _EReadonly_1"></div>
<br>
<div style="margin-top: 0px; margin-bottom: 0px;">
<div class="moz-cite-prefix">On 5/15/2021 12:00 AM, Yifan Ding wrote:</div>
<blockquote type="cite" cite="mid:tencent_2940E201651DB57A72FD2D7548CC0B6EAF0A@qq.com">
<div><br>
</div>
<div>
<div>I opened the file output.log, and there was only one line in it:</div>
<div><br>
</div>
<div><i>> stop error</i></div>
</div>
</blockquote>
<br>
</div>
<div class="moz-cite-prefix">On 5/14/2021 9:31 AM, Yifan Ding wrote:<br>
</div>
<blockquote type="cite" cite="mid:tencent_B0C91D73F3A0DBC9900D402B474B9E4A7F08@qq.com">
<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/<font color="#ff0000"><span style="color: rgb(200, 38, 19);">WIEN2k_14</span></font>/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>
</div>
<div><br>
</div>
<div>:NOE : NUMBER OF ELECTRONS = 260.000</div>
<div><br>
</div>
<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>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<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> </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> </span>0+0k 0+0io 0pf+0w</div>
<div><span style="color: rgb(200, 38, 19);">Give nx,ny,nz for the reduced mesh</span></div>
<div><span style="color: rgb(200, 38, 19);">nx=?</span></div>
<div><span style="color: rgb(200, 38, 19);">1</span></div>
<div><span style="color: rgb(200, 38, 19);">ny=?</span></div>
<div><span style="color: rgb(200, 38, 19);">1</span></div>
<div><span style="color: rgb(200, 38, 19);">nz=?</span></div>
<div><span style="color: rgb(200, 38, 19);">1</span></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><span style="color: rgb(200, 38, 19);"> 1 k-points generated, ndiv= 1 1 1</span></div>
<div>KGEN ENDS</div>
<div>0.000u 0.004s 0:00.00 0.0%<span> </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>
</div>
<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>
</div>
<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>
<div><br>
</div>
<div>And the content of file from hf_1.error to hf_5.error is:</div>
<div><i>error in hf</i></div>
<div><br>
</div>
<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;cursor:pointer;color:rgb(77, 93, 44);font-family:"lucida Grande", Verdana, "Microsoft YaHei"">yfding@iphy.ac.cn</a></div>
</blockquote>
</div>
</body>
</html>