<div>Thanks again, Dr. Marks. I figured out that -in1ef means to let WIEN2k run by default settings after my reply. I am trying to simulate EELS O K-edge in SrTiO3 using TELNES3 bundled with WIEN2k. I might not need very high precision, but just to see how accurate the simulation can be. <br>
</div>
<div>Just to check, do you prefer to use APW instead of LAPW in most cases (especially in correlated oxides)? Is it because APW+lo needs lower RKmax or there are other reasons?</div>
<div> </div>
<div>Best regards,</div>
<div>Ye</div>
<div><br> </div>
<div class="gmail_quote">On 14 June 2012 21:40, 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">My email was not completely clear. I suggest that you just use the<br>case.in1 that you sent without other options.<br>
<br>I am not clear what you are trying to do, and if you explain more<br>someone may be able to help. From the sounds of it you want the<br>unoccupied DOS to be "more accurate". What is limiting their accuracy<br>
is a number of factors, two of which are:<br><br>a) DFT is a ground state model, so a-priori does not give correct<br>values for unoccupied states, for instance those involved in optical<br>or other spectroscopies. There are other methods for getting better<br>
values for these but they are quite numerically intensive.<br><br>b) Conventional DFT functionals (e.g. PBE) are too covalent. Even for<br>something as simple as SrTiO3 there is too much hybridization of the<br>Ti d-levels and the O sp-levels. You can partially correct for this by<br>
using hybrids, for instance the PBE0 on-site method as described in<br>the user guide or the modified BJ potential.<br><br>It may well be that what you want is not achievable, but I am only guessing....<br>
<div class="im"><br>On Wed, Jun 13, 2012 at 10:44 PM, Ye Zhu <<a href="mailto:ye.zhu@monash.edu">ye.zhu@monash.edu</a>> wrote:<br>> Thanks, Dr. Marks. I will try -in1ef. The default case.in1 does use APW for<br>
> all orbitals, and<br>> works for my calculation. But just from the manual only the valence d and<br>> f-orbitals are recommended to use APW (obsolete now?). The following is the<br>> default case.in1:<br></div>
> WFFIL EF=.42168 (WFFIL, WFPRI, ENFIL, SUPWF)<br>
<div class="im HOEnZb">> 9.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT<br></div>
<div class="im HOEnZb">> 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global<br>> 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<br>> 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<br>> 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<br>><br>> For RMT, I use 2.6 for Sr, 1.95 for Ti and 1.75 for O.<br>><br>> Thanks again.<br>><br>
><br>><br>> On 14 June 2012 12:07, Laurence Marks <<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>> wrote:<br>>><br></div>
<div class="HOEnZb">
<div class="h5">>> 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>>><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<br>>> > 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<br>
>> > -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<br>
>> > 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<br>>> > separate<br>>> > semicore and valence states: -999.000000000000<br>>> ><br>>> > Why the energy to separate semicore and valence states cannot be found?<br>
>> > I<br>>> > have tried RKmax = 6, 7, 7.5, 8.5, 9, 10, and all went through without<br>>> > 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<br>>> > 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<br>>> > 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<br>>> > 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<br>>> > Ry.<br>>> > The volume optimization worked fine with both .in1 files, but I am<br>
>> > always<br>>> > worrying about my modifications. Please let me now if anyone knows what<br>>> > the<br>>> > problem is or needs any more information.<br>>> ><br>>> > Thank you very much,<br>
>> ><br>>> > Ye<br>>><br>>><br>>><br>>> --<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>
><br>><br><br><br><br>--<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>
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