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<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Dear Wien2k Users, I was trying to do a volume optimization for
Fe_cubic: Space Group: 225 <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 pasting here the case.scf file <o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><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 style='text-autospace:none'><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 style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>:BAN00001: 1
-5.837855 -5.832334 1.00000000<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>:BAN00002: 2
-3.352653 -3.328063 1.00000000<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>:BAN00003: 3
-3.344333 -3.328063 1.00000000<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>:BAN00004: 4
-3.337272 -3.328063 1.00000000<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>:BAN00005: 5
-0.032953 0.361285 1.00000000<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>:BAN00006: 6
0.311300 0.462657 1.00000000<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>:BAN00007: 7
0.394390 0.609603 0.99920355<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>:BAN00008: 8
0.462485 0.627484 0.99595267<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>:BAN00009: 9
0.505671 0.628528 0.67501970<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>:BAN00010: 10
0.547609 1.143592 0.19739094<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>:BAN00011: 11
1.056074 2.130004 0.00000000<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>:BAN00012: 12
1.325051 2.461974 0.00000000<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>:BAN00013: 13
1.406871 2.461974 0.00000000<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>:BAN00014: 14
2.094650 2.499825 0.00000000<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>:BAN00015: 15
2.280797 2.496428 0.00000000<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'> Energy to
separate low and high energystates: -0.08295<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>:NOE : NUMBER OF
ELECTRONS = 16.000<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>:FER : F E R M I -
ENERGY(TETRAH.M.)= 0.60776<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><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= 26.000 Fe <o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><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 style='text-autospace:none'><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 style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><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 = 8.336172<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><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 style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>:QTL001: 1.2101 3.2099
3.8945 0.0165 0.0000 0.0000 0.0000 1.6532 2.2412 0.0000 0.0000 0.0000<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><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 style='text-autospace:none'><font size=2
face="Times New Roman"><span lang=IT style='font-size:11.0pt'>:EPL001: 0.9996
-5.8334 2.9929 -3.3385 0.0004 -3.4647 0.0002 -3.4800<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><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 style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>:EPH001: 0.2105 0.2289
0.2169 0.3802 3.8941 0.4659 0.0163 0.4649<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><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 = 8.867567<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>:SUM : SUM OF
EIGENVALUES = -13.711161142<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'> QTL-B VALUE .EQ.
2.16293 in Band of energy 0.26493 ATOM= 1 L= 2<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'> Most likely no
ghostbands, but adjust Energy-parameters or use -in1ef / -in1new<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>:WARN : QTL-B value eq.
2.16 in Band of energy 0.26493 ATOM= 1 L= 2<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><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 switch<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>My case.in1 looks like <o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><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 style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'> 8.50 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 style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'> 0.20 5 0
(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'> 0 0.20 0.000
CONT 1<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'> 0 -6.50 0.001
STOP 1<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'> 1 0.20 0.000
CONT 1<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'> 1 -3.97 0.001
STOP 1<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'> 2 0.20 0.005
CONT 1<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>K-VECTORS FROM UNIT:4
-11.0 2.5 13 emin/emax/nband #red<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>I am just not able to
remove the ******WARNING******** message from the energy value during analysis
of SCF file. <o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>I have tried to change
the rkmax, used in1ef switch, changed the energy parameters but nothing worked.
<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>Can anybody tell me as to
how we can remove it? <o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><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 style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><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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