<div>Thanks, Dr. Marks. I will try -in1ef. The default case.in1 does use APW for all orbitals, and</div>
<div>works for my calculation. But just from the manual only the valence d and f-orbitals are recommended to use APW (obsolete now?). The following is the default case.in1: <br></div>
<div>WFFIL EF=.42168 (WFFIL, WFPRI, ENFIL, SUPWF) <br> 9.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT<br> 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br> 0 0.30 0.000 CONT 1<br>
0 -2.70 0.001 STOP 1<br> 1 -1.35 0.002 CONT 1<br> 1 0.30 0.000 CONT 1<br> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br> 0 0.30 0.000 CONT 1<br> 0 -4.30 0.001 STOP 1<br>
1 -2.54 0.002 CONT 1<br> 1 0.30 0.000 CONT 1<br> 2 0.30 0.005 CONT 1<br> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br> 0 -1.46 0.002 CONT 1<br> 0 0.30 0.000 CONT 1<br>
1 0.30 0.000 CONT 1<br>K-VECTORS FROM UNIT:4 -9.0 2.5 42 emin/emax/nband #red</div>
<div><br>For RMT, I use 2.6 for Sr, 1.95 for Ti and 1.75 for O. </div>
<div> </div>
<div>Thanks again.</div>
<div> </div>
<div> </div>
<div> </div>
<div class="gmail_quote">On 14 June 2012 12:07, Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>></span> wrote:<br>
<blockquote style="BORDER-LEFT:#ccc 1px solid;MARGIN:0px 0px 0px 0.8ex;PADDING-LEFT:1ex" class="gmail_quote">Your linearization energies look very strange. I suggest that you use<br>the default case.in1 and APW (is there a reason you want to use LAPW?)<br>
For most problems that I know of -in1new is now obsolete, replaced by<br>-in1ef (which is done automatically with the default case.in1). Then<br>just increase RKMAX as appropriate, this is more important than<br>fiddling with the linearization energies in most cases.<br>
<br>N.B., what RMTs are you using, your Fermi Energy looks low to me.<br>
<div class="HOEnZb">
<div class="h5"><br>On Wed, Jun 13, 2012 at 8:54 PM, Ye Zhu <<a href="mailto:ye.zhu@monash.edu">ye.zhu@monash.edu</a>> wrote:<br>> Hi all,<br>><br>> I am running a calculation for SrTiO3 empty DOS using the newest version of<br>
> WIEN2k. An error I got is<br>><br>> Error in LAPW2<br>> 'l2main' - QTL-B.GT.15., Ghostbands, check scf files<br>><br>> which occurred during the very first round when I used RKmax = 8. .scf2<br>
> file shows:<br>><br>> QTL-B VALUE .EQ. 143.22898 in Band of energy 0.44165 ATOM=<br>> 1 L= 0<br>> Check for ghostbands or EIGENVALUES BELOW XX messages<br>> Adjust your Energy-parameters for this ATOM and L (or use -in1new<br>
> switch), check RMTs !!!<br>><br>> :WARN : QTL-B value eq. 143.23 in Band of energy 0.44165<br>> ATOM= 1 L= 0<br>> :WARN : You should change the E-parameter for this atom and L-value<br>
> in case.in1 (or try the -in1new switch)<br>><br>> and I also found: Energy to separate low and high<br>> energystates: -999.00000<br>><br>> Similar information is in .output2 : Energy to separate<br>
> semicore and valence states: -999.000000000000<br>><br>> Why the energy to separate semicore and valence states cannot be found? I<br>> have tried RKmax = 6, 7, 7.5, 8.5, 9, 10, and all went through without the<br>
> Ghostbands error. But I did see a number of warnings when RKmax > 8 :<br>><br>> :WAR : 1 EIGENVALUES BELOW THE ENERGY -9.00000<br>> :WAR : 1 EIGENVALUES BELOW THE ENERGY -9.00000<br>
> :WAR : 1 EIGENVALUES BELOW THE ENERGY -9.00000<br>><br>> Is this a Emin problem? These problems at high RKmax make me worry about my<br>> calculation. The following is my .in1 file<br>><br>
> WFFIL EF=.41905 (WFFIL, WFPRI, ENFIL, SUPWF)<br>> 8.0 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT<br>> .23 6 0 global e-param with N other choices, napw<br>> 0 0.200 0.000 CONT 0<br>
> 0 -2.000 0.002 CONT 0<br>> 1 0.240 0.000 CONT 0<br>> 1 -0.690 0.002 CONT 0<br>> 2 0.267 0.000 CONT 1<br>> 2 1.100 0.000 CONT 1 <<<<<br>> .23 6 0 global e-param with N other choices, napw<br>
> 0 0.155 0.000 CONT 0<br>> 0 -3.800 0.002 STOP 0<br>> 1 0.233 0.000 CONT 0<br>> 1 -2.000 0.002 CONT 0<br>> 2 0.200 0.000 CONT 1<br>> 2 0.800 0.000 CONT 1 <<<<<<br>
> .23 4 0 global e-param with N other choices, napw<br>> 0 0.277 0.000 CONT 0<br>> 0 -0.750 0.002 CONT 0<br>> 1 0.268 0.000 CONT 0<br>> 1 1.300 0.000 CONT 0 <<<<<<<br>
> K-VECTORS FROM UNIT:4 -9.0 3.0 42 emin/emax/nband #red<br>><br>> Most of the energies were determined using -in1new switch, and I added<br>> high-lying local d-orbitals for Sr (atom1) and Ti (atom2), and local<br>
> p-orbital for O (atom3) (highlighted by arrows), hoping to improve the<br>> calculation for empty DOS. The energies of these high-lying orbitals were<br>> determined from looking at DOS plots and choosing the middle of the<br>
> interesting energy range. I increased Emax to 3.0 Ry also for the same<br>> purpose. The following the the .in1 file right after -in1new for comparison:<br>><br>> WFFIL EF=.42815 (WFFIL, WFPRI, ENFIL, SUPWF)<br>
> 9.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT<br>> .22815 5 0 global e-param with N other choices, napw<br>> 0 0.195 0.000 CONT 0<br>> 0 -1.976 0.000 CONT 0<br>> 1 0.237 0.000 CONT 0<br>
> 1 -0.659 0.000 CONT 0<br>> 2 0.267 0.000 CONT 1<br>> .22815 6 0 global e-param with N other choices, napw<br>> 0 0.155 0.000 CONT 0<br>> 0 -3.689 0.001 STOP 0<br>> 1 0.233 0.000 CONT 0<br>
> 1 -1.961 0.000 CONT 0<br>> 2 0.198 0.000 CONT 1<br>> 2 -0.766 0.000 CONT 1 <<<<<<br>> .22815 3 0 global e-param with N other choices, napw<br>> 0 0.277 0.000 CONT 0<br>
> 0 -0.781 0.000 CONT 0<br>> 1 0.268 0.000 CONT 0<br>> K-VECTORS FROM UNIT:4 -9.0 3.0 42 emin/emax/nband #red<br>><br>> There is one local d-orbital with -0.766 Ry for Ti which I don't quite<br>
> understand. As I care about DOS above Fermi level, I changed it to 0.8 Ry.<br>> The volume optimization worked fine with both .in1 files, but I am always<br>> worrying about my modifications. Please let me now if anyone knows what the<br>
> problem is or needs any more information.<br>><br>> Thank you very much,<br>><br>> Ye<br><br><br><br></div></div><span class="HOEnZb"><font color="#888888">--<br>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> 1-847-491-3996<br>"Research is to see what everybody else has seen, and to think what<br>nobody else has thought"<br>
Albert Szent-Gyorgi<br>_______________________________________________<br>Wien mailing list<br><a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
</font></span></blockquote></div><br>