<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">You need to provide some more information on what you were doing (see <b style="font-family:Helvetica,Arial,sans-serif;font-size:16px">"Nettiquette"</b><span style="font-family:verdana,sans-serif"> @ <a href="http://wien2k.at/reg_user/mailing_list/">http://wien2k.at/reg_user/mailing_list/</a>). Is this some old file that you are re-running with 19.2 without deleting (or moving elsewhere) the old case.scf file? I suspect that it is because of the line with "</span><span style="font-family:Arial,Helvetica,sans-serif;font-size:small;color:rgb(34,34,34)">BROYD MIXING SCHEME".</span></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><span style="font-family:Arial,Helvetica,sans-serif;font-size:small;color:rgb(34,34,34)"><br></span></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><span style="font-family:Arial,Helvetica,sans-serif;font-size:small;color:rgb(34,34,34)">If this is the case, the lines with :CTO in them probably have a format difference which is leading to your problem. Save the old version and redo.</span></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><span style="font-family:Arial,Helvetica,sans-serif;font-size:small;color:rgb(34,34,34)"><br></span></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><span style="font-family:Arial,Helvetica,sans-serif;font-size:small;color:rgb(34,34,34)">N.B., your convergence criteria look way too tight. There is little point in going beyond -cc 0.0001 -ec 0.0001 in 99.999% of cases, as you are then way beyond the accuracy of your functional and are needlessly killing electrons. Save the electrons!</span></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Sep 3, 2020 at 9:31 AM 晨晨 <<a href="mailto:chiniku@qq.com">chiniku@qq.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Thank you for your reply.</div><div>The output of the command "Check-mixing" is as the following:</div><div><div>[YG]$ Check-mixing</div><div>:DIS : CHARGE DISTANCE 0.0000093</div><div> BROYD MIXING SCHEME WITH 0.308</div><div>:ENE : ********** TOTAL ENERGY IN Ry = -4018.057530</div><div>:DIS : CHARGE DISTANCE 0.0000041</div><div> BROYD MIXING SCHEME WITH 0.308</div><div>:ENE : ********** TOTAL ENERGY IN Ry = -4018.057533</div><div>:DIS : CHARGE DISTANCE 0.0000005</div><div> BROYD MIXING SCHEME WITH 0.308</div><div>:ENE : ********** TOTAL ENERGY IN Ry = -4018.057531</div><div>:DIS : CHARGE DISTANCE ( 0.0000000 for atom 1 spin 1) 0.0000000</div><div>:PLANE: PW TOTAL 6.5487 DISTAN 4.95E-10 7.56E-09 %</div><div>:CHARG: CLM/ATOM 127.3485 DISTAN 1.75E-10 1.37E-10 %</div><div>:DIRM : MEMORY 0/ 8 SCALE 1.000</div><div>:MIX : PRATT REGULARIZATION: 1.00E-04 GREED: 0.15000</div><div>:ENE : ********** TOTAL ENERGY IN Ry = -4017.98785704</div><div>:DIS : CHARGE DISTANCE ( 0.0000000 for atom 1 spin 1) 0.0000000</div><div>:PLANE: PW TOTAL 6.5487 DISTAN 3.19E-10 4.87E-09 %</div><div>:CHARG: CLM/ATOM 127.3485 DISTAN 1.55E-10 1.21E-10 %</div><div>:DIRM : MEMORY 1/8 SCALE 1.000 RED 0.73 PRED 1.00 NEXT 0.98 BETA 0.80</div><div>:DIRP : |MSR1|= 6.680E-11 |PRATT|= 3.188E-10 ANGLE= 58.6 DEGREES</div><div>:DIRQ : |MSR1|= 0.000E+00 |PRATT|= 0.000E+00 ANGLE= 0.0 DEGREES</div><div>:DIRT : |MSR1|= 7.274E-11 |PRATT|= 4.442E-10 ANGLE= 52.5 DEGREES</div><div>:MIX : MSR1 REGULARIZATION: 1.00E-04 GREED: 0.07125 Newton 1.00 0.1638 </div><div>:ENE : ********** TOTAL ENERGY IN Ry = -4017.98785704</div><div>:DIS : CHARGE DISTANCE ( 0.0000000 for atom 1 spin 1) 0.0000000</div><div>:PLANE: PW TOTAL 6.5487 DISTAN 2.90E-10 4.43E-09 %</div><div>:CHARG: CLM/ATOM 127.3485 DISTAN 1.51E-10 1.19E-10 %</div><div>:RANK : ACTIVE 2.00/2 = 100.00 % ; YY RANK 2.00/2 = 100.00 %</div><div>:DIRM : MEMORY 2/8 SCALE 1.000 RED 0.94 PRED 0.98 NEXT 0.89 BETA 0.64</div><div>:DIRP : |MSR1|= 1.133E-10 |PRATT|= 2.903E-10 ANGLE= 31.6 DEGREES</div><div>:DIRQ : |MSR1|= 0.000E+00 |PRATT|= 0.000E+00 ANGLE= 0.0 DEGREES</div><div>:DIRT : |MSR1|= 1.270E-10 |PRATT|= 4.194E-10 ANGLE= 46.4 DEGREES</div><div>:MIX : MSD1 REGULARIZATION: 1.90E-04 GREED: 0.05094 Newton 1.00 0.3028 </div><div>:ENE : ********** TOTAL ENERGY IN Ry = -4017.98785704</div><div>:DIS : CHARGE DISTANCE ( 0.0000000 for atom 1 spin 1) 0.0000000</div><div>:PLANE: PW TOTAL 6.5487 DISTAN 2.10E-10 3.21E-09 %</div><div>:CHARG: CLM/ATOM 127.3485 DISTAN 1.42E-10 1.12E-10 %</div><div>:RANK : ACTIVE 3.00/3 = 99.98 % ; YY RANK 3.00/3 = 99.98 %</div><div>:DIRM : MEMORY 3/8 SCALE 1.000 RED 0.84 PRED 0.89 NEXT 0.88 BETA 0.51</div><div>:DIRP : |MSR1|= 8.973E-11 |PRATT|= 2.104E-10 ANGLE= 9.9 DEGREES</div><div>:DIRQ : |MSR1|= 0.000E+00 |PRATT|= 0.000E+00 ANGLE= 0.0 DEGREES</div><div>:DIRT : |MSR1|= 1.012E-10 |PRATT|= 3.537E-10 ANGLE= 48.7 DEGREES</div><div>:MIX : MSD1 REGULARIZATION: 2.72E-04 GREED: 0.04120 Newton 1.00 0.2861 </div><div>:ENE : ********** TOTAL ENERGY IN Ry = -4017.98785704</div></div><div><br></div><div><div>Best regards.</div><div><br></div><div style="font-size:12px;font-family:"Arial Narrow";padding:2px 0px">------------------ 原始邮件 ------------------</div><div style="font-size:12px;background:rgb(239,239,239);padding:8px"><div><b>发件人:</b> "A Mailing list for WIEN2k users" <<a href="mailto:laurence.marks@gmail.com" target="_blank">laurence.marks@gmail.com</a>>;</div><div><b>发送时间:</b> 2020年9月3日(星期四) 晚上7:16</div><div><b>收件人:</b> "A Mailing list for WIEN2k users"<<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>>;</div><div></div><div><b>主题:</b> Re: [Wien] Min_lapw Errors</div></div><div><br></div><div dir="auto">Without more information nobody can help. As a start, run the command "Check-mixing" and include the output in an email.<div dir="auto"><br><div dir="auto">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Sep 2, 2020, 23:30 晨晨 <<a href="mailto:chiniku@qq.com" target="_blank">chiniku@qq.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><p class="MsoNormal"><span lang="EN-US">Dear W2k developers and users,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> The
wien2k version is 19.2 on Linux with gfortran, OpenBlas and openmpi. Now
executing min_lapw occurs errors as the following: <u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US">[YG@]$
min_lapw -j 'run_lapw -I -fc 1.0 -i 60'<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US">STOP
DSTART ENDS<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US">6.269u
0.719s 0:00.95 733.6% 0+0k 0+952io
0pf+0w<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US">STOP LAPW0 END<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US">STOP LAPW1 END<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US">STOP LAPW2 END<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US">STOP CORE
END<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US">STOP MIXER END<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US">ec cc
and fc_conv 1 1 0<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US">in cycle
2 ETEST: 0 CTEST: 0<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US">STOP LAPW0 END<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US">STOP LAPW1 END<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US">STOP LAPW2 END<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US">STOP CORE
END<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US">STOP MIXER END<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US">ec cc
and fc_conv 1 1 0<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US">in cycle
3 ETEST: 0 CTEST: 0<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US">STOP LAPW0 END<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US">STOP LAPW1 END<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US">STOP LAPW2 END<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US">STOP CORE END<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US">STOP MIXER END<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US">ec cc
and fc_conv 1 1 0<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US">in cycle
4 ETEST: 0 CTEST: 0<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US">STOP LAPW0 END<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US">STOP LAPW1 END<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US">STOP LAPW2 END<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US">STOP CORE
END<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US">STOP MIXER END<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US">ec cc
and fc_conv 1 1 1<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US">> stop<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US">At line
23 of file wrtscf.f<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US">Fortran
runtime error: Bad value during floating point read<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US"> </span></p>
<p class="MsoNormal" align="left"><span lang="EN-US">Error
termination. Backtrace:<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US">#0 0x2af8d1010480 in
formatted_transfer_scalar_read<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US"> at
../.././libgfortran/io/transfer.c:1594<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US">#1 0x2af8d1011a1c in formatted_transfer<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US"> at ../.././libgfortran/io/transfer.c:2270<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US">#2 0x41310b in ???<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US">#3 0x40974a in ???<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US">#4 0x40ca09 in ???<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US">#5 0x40cb0c in ???<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US">#6 0x2af8d195cd5c in ???<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US">#7 0x401458 in ???<u></u><u></u></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US"> </span></p>
<span lang="EN-US" style="font-size:10.5pt">Best
regards.</span></div>_______________________________________________<br>
Wien mailing list<br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu/" target="_blank">www.numis.northwestern.edu</a><div>Corrosion in 4D: <a href="http://www.numis.northwestern.edu/MURI" target="_blank">www.numis.northwestern.edu/MURI</a><br>Co-Editor, Acta Cryst A<br>"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi</div></div></div>