[Wien] Ghost bands error in SrTiO3 calculation at high RKmax
Ye Zhu
ye.zhu at monash.edu
Thu Jun 14 05:44:19 CEST 2012
Thanks, Dr. Marks. I will try -in1ef. The default case.in1 does use APW for
all orbitals, and
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:
WFFIL EF=.42168 (WFFIL, WFPRI, ENFIL, SUPWF)
9.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.000 CONT 1
0 -2.70 0.001 STOP 1
1 -1.35 0.002 CONT 1
1 0.30 0.000 CONT 1
0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.000 CONT 1
0 -4.30 0.001 STOP 1
1 -2.54 0.002 CONT 1
1 0.30 0.000 CONT 1
2 0.30 0.005 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.46 0.002 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
K-VECTORS FROM UNIT:4 -9.0 2.5 42 emin/emax/nband #red
For RMT, I use 2.6 for Sr, 1.95 for Ti and 1.75 for O.
Thanks again.
On 14 June 2012 12:07, Laurence Marks <L-marks at northwestern.edu> wrote:
> Your linearization energies look very strange. I suggest that you use
> the default case.in1 and APW (is there a reason you want to use LAPW?)
> For most problems that I know of -in1new is now obsolete, replaced by
> -in1ef (which is done automatically with the default case.in1). Then
> just increase RKMAX as appropriate, this is more important than
> fiddling with the linearization energies in most cases.
>
> N.B., what RMTs are you using, your Fermi Energy looks low to me.
>
> On Wed, Jun 13, 2012 at 8:54 PM, Ye Zhu <ye.zhu at monash.edu> wrote:
> > Hi all,
> >
> > I am running a calculation for SrTiO3 empty DOS using the newest version
> of
> > WIEN2k. An error I got is
> >
> > Error in LAPW2
> > 'l2main' - QTL-B.GT.15., Ghostbands, check scf files
> >
> > which occurred during the very first round when I used RKmax = 8. .scf2
> > file shows:
> >
> > QTL-B VALUE .EQ. 143.22898 in Band of energy 0.44165 ATOM=
> > 1 L= 0
> > Check for ghostbands or EIGENVALUES BELOW XX messages
> > Adjust your Energy-parameters for this ATOM and L (or use
> -in1new
> > switch), check RMTs !!!
> >
> > :WARN : QTL-B value eq. 143.23 in Band of energy 0.44165
> > ATOM= 1 L= 0
> > :WARN : You should change the E-parameter for this atom and
> L-value
> > in case.in1 (or try the -in1new switch)
> >
> > and I also found: Energy to separate low and high
> > energystates: -999.00000
> >
> > Similar information is in .output2 : Energy to separate
> > semicore and valence states: -999.000000000000
> >
> > 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 :
> >
> > :WAR : 1 EIGENVALUES BELOW THE ENERGY -9.00000
> > :WAR : 1 EIGENVALUES BELOW THE ENERGY -9.00000
> > :WAR : 1 EIGENVALUES BELOW THE ENERGY -9.00000
> >
> > Is this a Emin problem? These problems at high RKmax make me worry about
> my
> > calculation. The following is my .in1 file
> >
> > WFFIL EF=.41905 (WFFIL, WFPRI, ENFIL, SUPWF)
> > 8.0 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
> > .23 6 0 global e-param with N other choices, napw
> > 0 0.200 0.000 CONT 0
> > 0 -2.000 0.002 CONT 0
> > 1 0.240 0.000 CONT 0
> > 1 -0.690 0.002 CONT 0
> > 2 0.267 0.000 CONT 1
> > 2 1.100 0.000 CONT 1 <<<<
> > .23 6 0 global e-param with N other choices, napw
> > 0 0.155 0.000 CONT 0
> > 0 -3.800 0.002 STOP 0
> > 1 0.233 0.000 CONT 0
> > 1 -2.000 0.002 CONT 0
> > 2 0.200 0.000 CONT 1
> > 2 0.800 0.000 CONT 1 <<<<<
> > .23 4 0 global e-param with N other choices, napw
> > 0 0.277 0.000 CONT 0
> > 0 -0.750 0.002 CONT 0
> > 1 0.268 0.000 CONT 0
> > 1 1.300 0.000 CONT 0 <<<<<<
> > K-VECTORS FROM UNIT:4 -9.0 3.0 42 emin/emax/nband #red
> >
> > 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:
> >
> > WFFIL EF=.42815 (WFFIL, WFPRI, ENFIL, SUPWF)
> > 9.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
> > .22815 5 0 global e-param with N other choices, napw
> > 0 0.195 0.000 CONT 0
> > 0 -1.976 0.000 CONT 0
> > 1 0.237 0.000 CONT 0
> > 1 -0.659 0.000 CONT 0
> > 2 0.267 0.000 CONT 1
> > .22815 6 0 global e-param with N other choices, napw
> > 0 0.155 0.000 CONT 0
> > 0 -3.689 0.001 STOP 0
> > 1 0.233 0.000 CONT 0
> > 1 -1.961 0.000 CONT 0
> > 2 0.198 0.000 CONT 1
> > 2 -0.766 0.000 CONT 1 <<<<<
> > .22815 3 0 global e-param with N other choices, napw
> > 0 0.277 0.000 CONT 0
> > 0 -0.781 0.000 CONT 0
> > 1 0.268 0.000 CONT 0
> > K-VECTORS FROM UNIT:4 -9.0 3.0 42 emin/emax/nband #red
> >
> > 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.
> >
> > Thank you very much,
> >
> > Ye
>
>
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu 1-847-491-3996
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought"
> Albert Szent-Gyorgi
> _______________________________________________
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>
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