<meta http-equiv="Content-Type" content="text/html; charset=GB18030"><p class="MsoNormal" align="left"></p><p class="MsoNormal" align="left"><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-fareast-font-family:ËÎĚĺ;mso-font-kerning:0pt">Dear WIEN2k experts and users,<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;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 ˇ°Calculating the
effective U in APW methods. NiOˇ± by Georg K.H. Madsen and Pavel Novak. When
runsp the constrained calculation, the following messages and error appeared:<o:p></o:p></span></p><p class="MsoNormal" style="text-indent:12.0pt;mso-char-indent-count:1.0"><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif"">LAPW0
END<o:p></o:p></span></p><p class="MsoNormal" style="text-indent:12.0pt;mso-char-indent-count:1.0"><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif"">LAPW1
END<o:p></o:p></span></p><p class="MsoNormal" style="text-indent:12.0pt;mso-char-indent-count:1.0"><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif"">LAPW1
END<o:p></o:p></span></p><p class="MsoNormal" style="text-indent:12.0pt;mso-char-indent-count:1.0"><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif"">LAPW2
END<o:p></o:p></span></p><p class="MsoNormal" style="text-indent:12.0pt;mso-char-indent-count:1.0"><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif"">LAPW2
END<o:p></o:p></span></p><p class="MsoNormal" style="text-indent:12.0pt;mso-char-indent-count:1.0"><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif"">CORE END<o:p></o:p></span></p><p class="MsoNormal" style="text-indent:12.0pt;mso-char-indent-count:1.0"><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif"">CORE END<o:p></o:p></span></p><p class="MsoNormal" style="text-indent:12.0pt;mso-char-indent-count:1.0"><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif"">ERROR:
NEC01 charge leakage too large<o:p></o:p></span></p><pre style="text-indent:12.0pt;mso-char-indent-count:1.0"><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.<o:p></o:p></span></pre><p class="MsoNormal" style="text-indent:12.0pt;mso-char-indent-count:1.0"><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif"">The specific
procedures and related files are as follows:<b><o:p></o:p></b></span></p><p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;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. <o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US" style="font-size:
12.0pt;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:<o:p></o:p></span></p><p class="MsoNormal" align="left" style="margin-left: 10.5pt; text-indent: -10.5pt;"><span lang="EN-US" style="font-family:"Times New Roman","serif""> Fe<o:p></o:p></span></p><p class="MsoNormal" align="left" style="margin-left: 10.5pt;"><span lang="EN-US" style="font-family:
"Times New Roman","serif";mso-bidi-font-weight:bold">Ar 3<o:p></o:p></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;mso-bidi-font-weight:bold">3, 2,2.0 P<o:p></o:p></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;mso-bidi-font-weight:bold">3, 2,2.0 P<o:p></o:p></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;mso-bidi-font-weight:bold">3,-3,2.5 P<o:p></o:p></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;mso-bidi-font-weight:bold">3,-3,0.0 P<o:p></o:p></span></p><p class="MsoNormal" align="left" style="margin-left: 10.5pt;"><span lang="EN-US" style="font-family:
"Times New Roman","serif";mso-bidi-font-weight:bold">4,-1,1.0 N<o:p></o:p></span></p><p class="MsoNormal" style="text-indent:10.5pt;mso-char-indent-count:1.0"><span lang="EN-US" style="font-family:"Times New Roman","serif";mso-bidi-font-weight:
bold">4,-1,0.5 N<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:
"Times New Roman","serif"">Then run the following commands:<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:
"Times New Roman","serif""> x lstart<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:
"Times New Roman","serif""> x dstart<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:
"Times New Roman","serif""> x dstart ¨Cup<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:
"Times New Roman","serif""> x dstart ¨Cdn<o:p></o:p></span></p><p class="MsoNormal" style="text-indent:10.5pt;mso-char-indent-count:1.0"><span lang="EN-US" style="font-family:"Times New Roman","serif"">runsp <o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif"">It's
working fine up here.<o:p></o:p></span></p><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.<o:p></o:p></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""><o:p></o:p></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<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:
"Times New Roman","serif"">1,-1,2
( N,KAPPA,OCCUP)<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:
"Times New Roman","serif"">2,-1,2
( N,KAPPA,OCCUP)<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:
"Times New Roman","serif"">2, 1,2
( N,KAPPA,OCCUP)<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:
"Times New Roman","serif"">2,-2,4
( N,KAPPA,OCCUP)<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:
"Times New Roman","serif"">3,-1,2
( N,KAPPA,OCCUP)<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:
"Times New Roman","serif"">3, 2,4
( N,KAPPA,OCCUP)<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:
"Times New Roman","serif"">3,-3,3
( N,KAPPA,OCCUP)<o:p></o:p></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:<o:p></o:p></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<o:p></o:p></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)<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:
"Times New Roman","serif"">3, 2,4
( N,KAPPA,OCCUP)<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:
"Times New Roman","serif"">3,-3,2
( N,KAPPA,OCCUP)<o:p></o:p></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:<o:p></o:p></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<o:p></o:p></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)<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:
"Times New Roman","serif"">3, 2,4
( N,KAPPA,OCCUP)<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:
"Times New Roman","serif"">3,-3,3
( N,KAPPA,OCCUP)<o:p></o:p></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:<o:p></o:p></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<o:p></o:p></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)<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:
"Times New Roman","serif"">3, 2,4
( N,KAPPA,OCCUP)<o:p></o:p></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:<o:p></o:p></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)<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:
"Times New Roman","serif""> 1 0.30
0.0000 CONT 1<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:
"Times New Roman","serif""> 1 -3.97
0.0001 STOP 1<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:
"Times New Roman","serif""> 2 20.30
0.0010 CONT 1<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:
"Times New Roman","serif""> 0 0.30
0.0000 CONT 1<o:p></o:p></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.<o:p></o:p></span></p><p class="MsoNormal" style="text-indent:10.5pt;mso-char-indent-count:1.0;
tab-stops:15.6pt"><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""><o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family:
"Times New Roman","serif"">TOT
(TOT,FOR,QTL,EFG,FERMI)<o:p></o:p></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<o:p></o:p></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:<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US" style="font-family: "Times New Roman", serif;">TOT (TOT,FOR,QTL,EFG,FERMI)<o:p></o:p></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<o:p></o:p></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:
12.0pt;font-family:"Times New Roman","serif"">Then Run the one constrained
calulations.<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US" style="font-size:
12.0pt;font-family:"Times New Roman","serif""> cp case.in2_+.50 case.in2<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US" style="font-size:
12.0pt;font-family:"Times New Roman","serif""> cp case.incup_+.50 case.incup<o:p></o:p></span></p><p class="MsoNormal" style="margin-left:7.05pt;mso-para-margin-left:.67gd;
tab-stops:15.6pt"><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif"">cp
case.incdn_+.50 case.incdn<o:p></o:p></span></p><p class="MsoNormal" style="text-indent:12.0pt;mso-char-indent-count:1.0"><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif"">runsp<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif"">Then
the following messages and error appeared here:<o:p></o:p></span></p><p class="MsoNormal" style="text-indent:12.0pt;mso-char-indent-count:1.0"><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif"">LAPW0
END<o:p></o:p></span></p><p class="MsoNormal" style="text-indent:12.0pt;mso-char-indent-count:1.0"><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif"">LAPW1
END<o:p></o:p></span></p><p class="MsoNormal" style="text-indent:12.0pt;mso-char-indent-count:1.0"><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif"">LAPW1
END<o:p></o:p></span></p><p class="MsoNormal" style="text-indent:12.0pt;mso-char-indent-count:1.0"><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif"">LAPW2
END<o:p></o:p></span></p><p class="MsoNormal" style="text-indent:12.0pt;mso-char-indent-count:1.0"><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif"">LAPW2
END<o:p></o:p></span></p><p class="MsoNormal" style="text-indent:12.0pt;mso-char-indent-count:1.0"><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif"">CORE END<o:p></o:p></span></p><p class="MsoNormal" style="text-indent:12.0pt;mso-char-indent-count:1.0"><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif"">CORE END<o:p></o:p></span></p><p class="MsoNormal" style="text-indent:12.0pt;mso-char-indent-count:1.0"><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif"">ERROR:
NEC01 charge leakage too large</span><span lang="EN-US" style="font-family: "Times New Roman", serif;"><o:p></o:p></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:
12.0pt;font-family:"Times New Roman","serif"">Run the other constrained
calulations.<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US" style="font-size:
12.0pt;font-family:"Times New Roman","serif""> cp case.in2_+.5-1 case.in2<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US" style="font-size:
12.0pt;font-family:"Times New Roman","serif""> cp case.incup_+.5-1 case.incup<o:p></o:p></span></p><p class="MsoNormal" style="margin-left:7.05pt;mso-para-margin-left:.67gd;
tab-stops:15.6pt"><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif"">cp
case.incdn_+.5-1 case.incdn<o:p></o:p></span></p><p class="MsoNormal" style="text-indent:12.0pt;mso-char-indent-count:1.0"><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif"">runsp<o:p></o:p></span></p><pre><span lang="EN-US" style="font-family:"Times New Roman","serif"">For the _+.5-1, the same thing happens.<o:p></o:p></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.<o:p></o:p></span></pre><p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif"">Best
regards,<o:p></o:p></span></p><p class="MsoNormal" align="left">
</p><p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif"">Yu<o:p></o:p></span></p><p></p>