<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Essentially the same question was in fact answered about a week ago, see <a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22219.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22219.html</a></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">This error message is a "feature" of the latest versions which was not there when the early calculations for +U were performed. Do "touch .lcore", assuming that you do have valid RMTs (au not Angstroms).</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">N.B., normally we talk of +U in insulators not metals.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Feb 5, 2023 at 5:21 AM 晨晨 via Wien <<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</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"><p class="MsoNormal" align="left"></p><p class="MsoNormal" align="left"><span lang="EN-US" style="font-size:12pt;font-family:"Times New Roman","serif"">Dear WIEN2k experts and users,<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-size:12pt;font-family:"Times New Roman","serif"">I

am a beginner of WIEN2k. The version is WIEN2k_21.1. Now, I am learning to

calculate the effective U of Fe in Fe3Al, following the note “Calculating the

effective U in APW methods. NiO” by Georg K.H. Madsen and Pavel Novak. When

runsp the constrained calculation, the following messages and error appeared:<u></u><u></u></span></p><p class="MsoNormal" style="text-indent:12pt"><span lang="EN-US" style="font-size:12pt;font-family:"Times New Roman","serif"">LAPW0

END<u></u><u></u></span></p><p class="MsoNormal" style="text-indent:12pt"><span lang="EN-US" style="font-size:12pt;font-family:"Times New Roman","serif"">LAPW1

END<u></u><u></u></span></p><p class="MsoNormal" style="text-indent:12pt"><span lang="EN-US" style="font-size:12pt;font-family:"Times New Roman","serif"">LAPW1

END<u></u><u></u></span></p><p class="MsoNormal" style="text-indent:12pt"><span lang="EN-US" style="font-size:12pt;font-family:"Times New Roman","serif"">LAPW2

END<u></u><u></u></span></p><p class="MsoNormal" style="text-indent:12pt"><span lang="EN-US" style="font-size:12pt;font-family:"Times New Roman","serif"">LAPW2

END<p class="MsoNormal" style="text-indent:12pt"><span lang="EN-US" style="font-size:12pt;font-family:"Times New Roman","serif"">CORE  END<p class="MsoNormal" style="text-indent:12pt"><span lang="EN-US" style="font-size:12pt;font-family:"Times New Roman","serif"">CORE  END<p class="MsoNormal" style="text-indent:12pt"><span lang="EN-US" style="font-size:12pt;font-family:"Times New Roman","serif"">ERROR:

NEC01 charge leakage too large<u></u><u></u></span></p><pre style="text-indent:12pt"><span lang="EN-US" style="font-family:"Times New Roman","serif"">Could you please help me to check which part of my modification went wrong. Thank you for your reply in advance.<u></u><u></u></span></pre><p class="MsoNormal" style="text-indent:12pt"><span lang="EN-US" style="font-size:12pt;font-family:"Times New Roman","serif"">The specific

procedures and related files are as follows:<p class="MsoNormal"><span lang="EN-US" style="font-size:12pt;font-family:"Times New Roman","serif"">1.

The supercell of Fe3Al has been modified the first Fe. Then run x sgroup and

copy case.struct_sgroup to case.struct. <u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-size:12pt;font-family:"Times New Roman","serif"">2. </span><span lang="EN-US" style="font-family:"Times New Roman","serif"">Modify inst so that the part of the

first Fe looks like:<u></u><u></u></span></p><p class="MsoNormal" align="left" style="margin-left:10.5pt"><span lang="EN-US" style="font-family:"Times New Roman","serif"">  Fe<u></u><u></u></span></p><p class="MsoNormal" align="left" style="margin-left:10.5pt"><span lang="EN-US" style="font-family:"Times New Roman","serif"">Ar 3<u></u><u></u></span></p><p class="MsoNormal" align="left" style="margin-left:10.5pt"><span lang="EN-US" style="font-family:"Times New Roman","serif";color:red">3, 2,2.0  P<u></u><u></u></span></p><p class="MsoNormal" align="left" style="margin-left:10.5pt"><span lang="EN-US" style="font-family:"Times New Roman","serif";color:red">3, 2,2.0  P<u></u><u></u></span></p><p class="MsoNormal" align="left" style="margin-left:10.5pt"><span lang="EN-US" style="font-family:"Times New Roman","serif";color:red">3,-3,2.5  P<u></u><u></u></span></p><p class="MsoNormal" align="left" style="margin-left:10.5pt"><span lang="EN-US" style="font-family:"Times New Roman","serif";color:red">3,-3,0.0  P<u></u><u></u></span></p><p class="MsoNormal" align="left" style="margin-left:10.5pt"><span lang="EN-US" style="font-family:"Times New Roman","serif"">4,-1,1.0  N<u></u><u></u></span></p><p class="MsoNormal" style="text-indent:10.5pt"><span lang="EN-US" style="font-family:"Times New Roman","serif"">4,-1,0.5  N<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif"">Then run the following commands:<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif"">  x lstart<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif"">  x dstart<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif"">  x dstart –up<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif"">  x dstart –dn<u></u><u></u></span></p><p class="MsoNormal" style="text-indent:10.5pt"><span lang="EN-US" style="font-family:"Times New Roman","serif"">runsp <u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif"">It's

working fine up here.<p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif"">3.

Set two calculations. One with 3.5 (up), 3 (dn). The other with 3.5 (up), 2

(dn). Make the bellowing 4 .inc files. And modified case.in1 and case.in2.<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif";color:red">case.incup_+.50:</span><span lang="EN-US" style="font-family:"Times New Roman","serif""><u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif"">  7 1.00  0 

NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif"">1,-1,2              

( N,KAPPA,OCCUP)<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif"">2,-1,2              

( N,KAPPA,OCCUP)<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif"">2, 1,2              

( N,KAPPA,OCCUP)<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif"">2,-2,4              

( N,KAPPA,OCCUP)<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif"">3,-1,2              

( N,KAPPA,OCCUP)<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif"">3, 2,4              

( N,KAPPA,OCCUP)<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif"">3,-3,3              

( N,KAPPA,OCCUP)<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif""> </span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif";color:red">case.incdn_+.50:<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif"">7 1.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT,

IPRINT<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif"">(The first 5 lines are the same as the file above)<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif"">3, 2,4              

( N,KAPPA,OCCUP)<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif"">3,-3,2              

( N,KAPPA,OCCUP)<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif""> </span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif";color:red">case.incup_+.5-1:<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif"">7 1.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT,

IPRINT<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif"">(The first 5 lines are the same as the file above)<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif"">3, 2,4              

( N,KAPPA,OCCUP)<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif"">3,-3,3              

( N,KAPPA,OCCUP)<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif""> </span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif";color:red">case.incdn_+.5-1:<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif"">6 1.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT,

IPRINT<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif"">(The first 5 lines are the same as the file above)<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif"">3, 2,4              

( N,KAPPA,OCCUP)<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif""> </span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif";color:red">Corresponding part of case.in1:<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif"">  0.30    4 

0      (GLOBAL E-PARAMETER WITH n

OTHER CHOICES, global APW/LAPW)<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif""> 1    0.30    

0.0000 CONT 1<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif""> 1   -3.97    

0.0001 STOP 1<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif""> 2   20.30    

0.0010 CONT 1<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif""> 0    0.30    

0.0000 CONT 1<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif""> </span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman",serif">The Original Fe3Al

supercell had 408 valence electrons.</span><span lang="EN-US" style="font-family:"Times New Roman","serif";color:red"> </span><span lang="EN-US" style="font-family:"Times New Roman",serif">I put 6.5 and 5.5

electrons into the core.<u></u><u></u></span></p><p class="MsoNormal" style="text-indent:10.5pt"><span lang="EN-US" style="font-family:"Times New Roman","serif";color:red">Corresponding part of case.in2_+.50:</span><span lang="EN-US" style="font-family:"Times New Roman","serif""><u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif"">TOT            

(TOT,FOR,QTL,EFG,FERMI)<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif"">   -12.0   401.5  

0.50 0.05  1   EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif""> </span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif";color:red">Corresponding part of case.in2_+.5-1:<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman",serif">TOT             (TOT,FOR,QTL,EFG,FERMI)<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman",serif">   -12.0  

402.5   0.50 0.05  1  

EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman",serif"> </span></p><p class="MsoNormal"><span lang="EN-US" style="font-size:12pt;font-family:"Times New Roman","serif"">Then Run the one constrained

calulations.<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-size:12pt;font-family:"Times New Roman","serif""> cp case.in2_+.50 case.in2<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-size:12pt;font-family:"Times New Roman","serif""> cp case.incup_+.50 case.incup<u></u><u></u></span></p><p class="MsoNormal" style="margin-left:7.05pt"><span lang="EN-US" style="font-size:12pt;font-family:"Times New Roman","serif"">cp

case.incdn_+.50 case.incdn<u></u><u></u></span></p><p class="MsoNormal" style="text-indent:12pt"><span lang="EN-US" style="font-size:12pt;font-family:"Times New Roman","serif"">runsp<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-size:12pt;font-family:"Times New Roman","serif"">Then

the following messages and error appeared here:<u></u><u></u></span></p><p class="MsoNormal" style="text-indent:12pt"><span lang="EN-US" style="font-size:12pt;font-family:"Times New Roman","serif"">LAPW0

END<u></u><u></u></span></p><p class="MsoNormal" style="text-indent:12pt"><span lang="EN-US" style="font-size:12pt;font-family:"Times New Roman","serif"">LAPW1

END<u></u><u></u></span></p><p class="MsoNormal" style="text-indent:12pt"><span lang="EN-US" style="font-size:12pt;font-family:"Times New Roman","serif"">LAPW1

END<u></u><u></u></span></p><p class="MsoNormal" style="text-indent:12pt"><span lang="EN-US" style="font-size:12pt;font-family:"Times New Roman","serif"">LAPW2

END<u></u><u></u></span></p><p class="MsoNormal" style="text-indent:12pt"><span lang="EN-US" style="font-size:12pt;font-family:"Times New Roman","serif"">LAPW2

END<p class="MsoNormal" style="text-indent:12pt"><span lang="EN-US" style="font-size:12pt;font-family:"Times New Roman","serif"">CORE  END<p class="MsoNormal" style="text-indent:12pt"><span lang="EN-US" style="font-size:12pt;font-family:"Times New Roman","serif"">CORE  END<p class="MsoNormal" style="text-indent:12pt"><span lang="EN-US" style="font-size:12pt;font-family:"Times New Roman","serif"">ERROR:

NEC01 charge leakage too large</span><span lang="EN-US" style="font-family:"Times New Roman",serif"><u></u><u></u></span></p><pre><span lang="EN-US" style="font-family:"Times New Roman","serif""> </span></pre><p class="MsoNormal"><span lang="EN-US" style="font-size:12pt;font-family:"Times New Roman","serif"">Run the other constrained

calulations.<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-size:12pt;font-family:"Times New Roman","serif""> cp case.in2_+.5-1 case.in2<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US" style="font-size:12pt;font-family:"Times New Roman","serif""> cp case.incup_+.5-1 case.incup<u></u><u></u></span></p><p class="MsoNormal" style="margin-left:7.05pt"><span lang="EN-US" style="font-size:12pt;font-family:"Times New Roman","serif"">cp

case.incdn_+.5-1 case.incdn<u></u><u></u></span></p><p class="MsoNormal" style="text-indent:12pt"><span lang="EN-US" style="font-size:12pt;font-family:"Times New Roman","serif"">runsp<u></u><u></u></span></p><pre><span lang="EN-US" style="font-family:"Times New Roman","serif"">For the _+.5-1, the same thing happens.<u></u><u></u></span></pre><pre><span lang="EN-US" style="font-family:"Times New Roman","serif""> </span></pre><pre><span lang="EN-US" style="font-family:"Times New Roman","serif"">I am looking forward your reply. Thank you in advance.<u></u><u></u></span></pre><p class="MsoNormal"><span lang="EN-US" style="font-size:12pt;font-family:"Times New Roman","serif"">Best

regards,<u></u><u></u></span></p><p class="MsoNormal" align="left">

</p><p class="MsoNormal"><span lang="EN-US" style="font-size:12pt;font-family:"Times New Roman","serif"">Yu<u></u><u></u></span></p><p></p>_______________________________________________<br>

Wien mailing list<br>

<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>

<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>

SEARCH the MAILING-LIST at:  <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>

</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> <br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi</div></div>