<p>Hi all,<br> <br>I am running a calculation for SrTiO3 empty DOS using the newest version of 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 file shows:<br> <br> QTL-B VALUE .EQ. 143.22898 in Band of energy 0.44165 ATOM= 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 switch), check RMTs !!!</p>
<p> :WARN : QTL-B value eq. 143.23 in Band of energy 0.44165 ATOM= 1 L= 0<br> :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new switch)</p>
<p>and I also found: Energy to separate low and high energystates: -999.00000</p>
<p>Similar information is in .output2 : Energy to separate semicore and valence states: -999.000000000000 <br> <br>Why the energy to separate semicore and valence states cannot be found? I have tried RKmax = 6, 7, 7.5, 8.5, 9, 10, and all went through without the 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</p>
<p>Is this a Emin problem? These problems at high RKmax make me worry about my 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</p>
<p>Most of the energies were determined using -in1new switch, and I added high-lying local d-orbitals for Sr (atom1) and Ti (atom2), and local p-orbital for O (atom3) (highlighted by arrows), hoping to improve the calculation for empty DOS. The energies of these high-lying orbitals were determined from looking at DOS plots and choosing the middle of the interesting energy range. I increased Emax to 3.0 Ry also for the same 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 understand. As I care about DOS above Fermi level, I changed it to 0.8 Ry. The volume optimization worked fine with both .in1 files, but I am always worrying about my modifications. Please let me now if anyone knows what the problem is or needs any more information. <br>
<br>Thank you very much,<br> <br>Ye</p>