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<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Dear Wien2k users, <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>My case.in1 for Fe_cubic_229 after in1new switch looked like this <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>WFFIL (WFPRI, SUPWF)<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 8.00 10 4
(R-MT*K-MAX; <st2:PersonName w:st="on"><st1:GivenName w:st="on">MAX</st1:GivenName>
<st1:middlename w:st="on">L</st1:middlename> <st1:middlename w:st="on">IN</st1:middlename>
<st1:Sn w:st="on">WF</st1:Sn></st2:PersonName>, V-NMT<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> .51102 4 0
global e-param with N other choices, napw<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 0 0.287 0.000 CONT 1<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>1 0.440 0.000 CONT 1<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 1 -3.281 0.001 STOP 1<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 2 0.536 0.000 CONT 1<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> K-VECTORS FROM UNIT:4
-9.0 2.5 11
emin/emax/nband #red<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>I changed it to <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>WFFIL (WFPRI, SUPWF)<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 8.00 10 4
(R-MT*K-MAX; <st2:PersonName w:st="on"><st1:GivenName w:st="on">MAX</st1:GivenName>
<st1:middlename w:st="on">L</st1:middlename> <st1:middlename w:st="on">IN</st1:middlename>
<st1:Sn w:st="on">WF</st1:Sn></st2:PersonName>, V-NMT<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> .51102 5 0
global e-param with N other choices, napw<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 0 0.287 0.000 CONT 0<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 0 -5.78 0.001 STOP 0<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 1 0.440 0.000 CONT 0<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 1 -3.281 0.001 STOP 0<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 2 0.536 0.000 CONT 1<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> K-VECTORS FROM UNIT:4
-9.0 2.5 11
emin/emax/nband #red<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>The SCF converged with *******WARNING ******* message in the total
energy. I wanted to remove the error messages in the total energy lines in
case.scf2 <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>So I tried changing the case.in1 to <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>WFFIL (WFPRI, SUPWF)<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 8.00 10 4
(R-MT*K-MAX; <st2:PersonName w:st="on"><st1:GivenName w:st="on">MAX</st1:GivenName>
<st1:middlename w:st="on">L</st1:middlename> <st1:middlename w:st="on">IN</st1:middlename>
<st1:Sn w:st="on">WF</st1:Sn></st2:PersonName>, V-NMT<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> .51102 6 0 global
e-param with N other choices, napw<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 0 0.287 0.000 CONT 0<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 0 -5.78 0.001 STOP 0<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 1 0.440 0.000 CONT 0<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 1 -3.281 0.001 STOP 0<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 2 0.536 0.000 CONT 1<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 2 1.2002 0.001 CONT 1<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>K-VECTORS FROM UNIT:4
-9.0 2.5 11
emin/emax/nband #red<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>The SCF stopped with QTL error <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>I am quite surprised that this is the way the mailing list has
suggested to remove errors in Fe_bcc case (Previous mails by <st1:GivenName
w:st="on">Kurt</st1:GivenName>) Still I ended up getting a QTL error <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>My case.scf2 file looks like <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> Bandranges (emin -
emax) and occupancy:<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>:BAN00001: 1 -5.780039
-5.771097 1.00000000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>:BAN00002: 2 -3.296500
-3.268910 1.00000000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>:BAN00003: 3 -3.289213
-3.268861 1.00000000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>:BAN00004: 4 -3.288885
-3.268847 1.00000000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>:BAN00005: 5 0.010439
0.425609 1.00000000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>:BAN00006: 6 0.328822
0.515285 1.00000000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>:BAN00007: 7 0.423619
0.685426 0.99630892<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>:BAN00008: 8 0.508858
0.685426 0.98975563<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>:BAN00009: 9 0.551783
0.704232 0.71209527<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>:BAN00010: 10 0.612368
1.325644 0.18090434<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>:BAN00011: 11 1.124244
2.367102 0.00000000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>:BAN00012: 12 1.274808
2.376661 0.00000000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>:BAN00013: 13 1.399362
2.429637 0.00000000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>:BAN00014: 14 1.761057
2.499915 0.00000000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>:BAN00015: 15 2.119247
2.499395 0.00000000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> Energy to separate low and
high energystates: -0.03956<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>:NOE : NUMBER OF
ELECTRONS = 14.000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span lang=IT
style='font-size:11.0pt'>:FER : F E R M I -
ENERGY(TETRAH.M.)= </span></font><font size=2><span
style='font-size:11.0pt'>0.65755<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>:POS001: ATOM 1 POSITION = 0.00000 0.00000
0.00000 MULTIPLICITY = 1 ZZ= 26.<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>000
Fe
5,1 13%<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> LMMAX 5<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> LM= 0 0 4
0 4 4 6 0 6 4<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>:CHA001: TOTAL <st2:City w:st="on"><st2:place w:st="on">VALENCE</st2:place></st2:City>
CHARGE INSIDE SPHERE 1 = 8.243845<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>:PCS001: PARTIAL CHARGES SPHERE = 1
S,P,D,F, D-EG,D-T2G<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>:QTL001: 1.1849 3.1776 3.8634 0.0139 0.0000 0.0000 0.0000 1.6648 2.1986
0.0000 0<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>.0000
0.0000
13,1 38%<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> Q-s-low E-s-low
Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span lang=IT
style='font-size:11.0pt'>:EPL001: 0.9993 -5.7747 2.9901
-3.2806 0.0003 -3.4080 0.0002 -3.4319<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span lang=IT
style='font-size:11.0pt'>
Q-s-hi E-s-hi Q-p-hi E-p-hi
Q-d-hi E-d-hi Q-f-hi E-f-hi<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>:EPH001: 0.1856 0.2749 0.1874
0.4262 3.8631 0.5214 0.0138
0.5165<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>:CHA : TOTAL <st2:City w:st="on"><st2:place w:st="on">VALENCE</st2:place></st2:City>
CHARGE INSIDE UNIT CELL = 8.879064<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>:SUM : SUM OF EIGENVALUES
= -13.214219584<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> QTL-B VALUE .EQ. 1290.15683 in Band of
energy -3.28174 ATOM= 1
L=<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> 2
26,0-1 78%<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> Check for ghostbands or EIGENVALUES BELOW XX
messages<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'> Adjust your Energy-parameters or use -in1ef /
-in1new switch, check RMTs !!<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>!<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>:WARN : QTL-B value eq.1290.16 in Band of energy
-3.28174 ATOM= 1 L= 2<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>:WARN : You should change the E-parameter in case.in1 or use -in1ef /
-in1new sw<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>itch
<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Can anybody suggest me as to how we can solve this problem<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><st1:GivenName w:st="on"><font size=2 face="Times New Roman"><span
style='font-size:11.0pt'>Suddhasattwa</span></font></st1:GivenName><font
size=2><span style='font-size:11.0pt'> <st1:Sn w:st="on">Ghosh</st1:Sn> <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
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