[Wien] QTL-B Errors with BaFe2P2 and LaFePO
Laurence Marks
laurence.marks at gmail.com
Sat Dec 7 14:28:22 CET 2013
Reducing the greed (what you called mixing parameter) is normally not
appropriate.
---------------------------
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
On Dec 7, 2013 4:02 AM, "backes at th.physik.uni-frankfurt.de" <
backes at th.physik.uni-frankfurt.de> wrote:
> Thanks for the suggestion and sorry for my late reply. I did some testing
> and had to reduce the sphere of Ba in 0.05 steps, otherwise it wouldn't
> converge. The history:
>
> Ba RMT: 2.6
> QTL-B VALUE .EQ. 91.94070 in Band of energy 2.49025 ATOM= 1 L= 1
>
> Ba RMT: 2.5
> QTL-B VALUE .EQ. 80.66238 in Band of energy 2.49566 ATOM= 1 L= 1
>
> Ba RMT: 2.45
> QTL-B VALUE .EQ. 76.72307 in Band of energy 2.49840 ATOM= 1 L= 1
>
> Ba RMT: 2.40
> QTL-B VALUE .EQ. 70.09921 in Band of energy 2.46753 ATOM= 1 L= 1
>
> Ba RMT: 2.35
> QTL-B VALUE .EQ. 13.39159 in Band of energy 2.47040 ATOM= 1 L= 1
>
> Ba RMT: 2.30
> QTL-B VALUE .EQ. 11.55270 in Band of energy 2.47314 ATOM= 1 L= 1
>
> Ba RMT: 2.25
> QTL-B VALUE .EQ. 9.88892 in Band of energy 2.47584 ATOM= 1 L= 1
>
> Ba RMT: 2.20
> QTL-B VALUE .EQ. 8.89660 in Band of energy 2.46962 ATOM= 2 L= 2
>
> Fe RMT: 2.20
> QTL-B VALUE .EQ. 8.39376 in Band of energy 2.48031 ATOM= 1 L=
> 1
>
> Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L
>
> I think it should be fine now, thanks. Is there a way to speed up the
> step-wise reduction of the sphere radius? Maybe by reducing the mixing
> parameter? Currently it's 0.2.
>
>
>
> > a) Please, do NOT fiddle around with the sphere sizes (with one
> > exeption, see below).
> >
> > b) use setrmt and use the recommended spheres, except for Ba. Reduce
> > the Ba sphere to 2.2 or even 2.0.
> >
> > c) A message like that is NOT a problem (at least not in general).
> > >> :E0_0003: E( 0)= -0.7300 E(BOTTOM)= -1.868 E(TOP)= -200.000
> >
> > In particular for small spheres (P) it can easily happen and is intended
> > as the mean value of (E-top+E-bottom)/2 might not be a good
> approximation.
> >
> > d) If I understand you correctly, your original problems were:
> > >> QTL-B VALUE .EQ. 64.47342 in Band of energy 2.13826 ATOM=
> > 1 L= 1
> >
> > So they happened at a very high energy (thus are not important for the
> > scf-cycle) for atom 1 (Ba) and l=1.
> > So first check if you really want the DOS up to such high E-values
> > (otherwise you may restrict EMAX in case.in1)??
> > Then, the problem occurs with atom 1, l=1, so definitely you have to
> > change something for atom 1, (and not for P, which is atom 3).
> >
> > Atom 1 is Ba, and by default it has quite a large RMT. I suppose this
> > lead to these problems and therefore my recommendation to reduce the Ba
> > sphere.
> >
> > If the problems persist after reduction of the Ba sphere, please report
> > the E-parameters of Ba (case.scf1 and again the error message).
> > Eventually, you have to set the second line of Ba, l=1 to a higher value
> > since it is too close to the Ba-p "lo"-line in case.in1.
> >
> >
> > On 12/02/2013 09:53 AM, backes at th.physik.uni-frankfurt.de wrote:
> >> Dear Ladies and Gentlemen,
> >>
> >> I'm currently trying to perform a calculation with Wien2K v11 for the
> >> two
> >> systems BaFe2P2 and LaFePO. I have problems with Ghostbands and large
> >> QTL-Values in both of them. The calculation converges fine, but as soon
> >> as
> >> I calculate partial charges (lapw2 -qtl), which I need for Projectors on
> >> the Fe orbitals, these errors appear.
> >>
> >> I proceed in the following way (example for BaFe2P2):
> >>
> >> -set up the .struct file (see below)
> >> -initialize Wien2K with default values by runnin init_lapw
> >> -run_lapw -p -ec 0.00001 -cc 0.00001
> >>
> >> This converges without problems, but in the case.scf1 file I get:
> >>
> >>> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P
> >>> :e__0003: OVERALL ENERGY PARAMETER IS 0.4526
> >>> OVERALL BASIS SET ON ATOM IS LAPW
> >>> :E0_0003: E( 0)= -0.7300 E(BOTTOM)= -1.868 E(TOP)= -200.000
> >>
> >> The upper energy limit is not found.
> >>
> >> -Then for example, I run "x lapw2 -qtl", in the case.scf2 file I get:
> >>
> >>> QTL-B VALUE .EQ. 64.47342 in Band of energy 2.13826 ATOM= 1
> >>> L= 1
> >>> Check for ghostbands or EIGENVALUES BELOW XX messages
> >>> Adjust your Energy-parameters for this ATOM and L (or use -in1new
> >> switch), check RMTs !!!
> >>> NBAND in QTL-file: 77
> >>
> >> or also this message, when I fiddle around with RMT radii (see below for
> >> what I tried)
> >>
> >>
> >>>
> >>> QTL-B VALUE .EQ. ********** in Band of energy -1.61604 ATOM= 3 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.******* in Band of energy -1.61604 ATOM= 3 L=
> >> 0 :WARN : You should change the E-parameter for this atom and L-value in
> >> case.in1 (or try the -in1new switch)
> >>
> >>
> >> What I tried so far:
> >> -lowered the energy to separate core and valence states from -6.0 to
> >> -9.0
> >> -added LO's to the P atom in case.in1 (maybe I did this incorrectly)
> >> -changed the APW+lo and LO energies in case.in1, like suggested in some
> >> other threads (APW+lo being to close to the LO)
> >> -Reduced the RMT of P from 2.0 to 1.5 in small steps
> >>
> >> This didn't resolve the problem and sometimes even didn't converge. Can
> >> you suggest what I should try to get rid of these problems?
> >> Thank you.
> >>
> >> best regards,
> >> Steffen
> >>
> >> Here is my case.struct and case.in1 file:
> >>
> >> ---------------------------------------------------------------
> >> case.struct:
> >> blebleble
> >> B LATTICE,NONEQUIV.ATOMS 3 139 I4/mmm
> >> MODE OF CALC=RELA unit=bohr
> >> 7.263162 7.263162 23.474178 90.000000 90.000000 90.000000
> >> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
> >> MULT= 1 ISPLIT=-2
> >> Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000
> >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> >> 0.0000000 1.0000000 0.0000000
> >> 0.0000000 0.0000000 1.0000000
> >> ATOM -2: X=0.00000000 Y=0.50000000 Z=0.75000000
> >> MULT= 2 ISPLIT=-2
> >> -2: X=0.50000000 Y=0.00000000 Z=0.75000000
> >> Fe NPT= 781 R0=.000050000 RMT= 2.25 Z: 26.00000
> >> LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000
> >> 0.7071068 0.7071068 0.0000000
> >> 0.0000000 0.0000000 1.0000000
> >> ATOM -3: X=0.00000000 Y=0.00000000 Z=0.65410000
> >> MULT= 2 ISPLIT=-2
> >> -3: X=0.00000000 Y=0.00000000 Z=0.34590000
> >> P NPT= 781 R0=.000100000 RMT= 1.50 Z: 15.00000
> >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> >> 0.0000000 1.0000000 0.0000000
> >> 0.0000000 0.0000000 1.0000000
> >> 16 NUMBER OF SYMMETRY OPERATIONS
> >> ...<snip>.....
> >> ---------------------------------------------------------------
> >>
> >> ---------------------------------------------------------------
> >> case.in1:
> >> WFFIL EF=.65262 (WFFIL, WFPRI, ENFIL, SUPWF)
> >> 7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
> >> 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> >> APW/LAPW)
> >> 2 0.30 0.000 CONT 1
> >> 2 -6.21 0.001 STOP 1
> >> 0 -2.17 0.002 CONT 1
> >> 0 0.30 0.000 CONT 1
> >> 1 -1.03 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 -6.27 0.001 STOP 1
> >> 1 0.30 0.000 CONT 1
> >> 1 -3.75 0.001 STOP 1
> >> 2 0.30 0.005 CONT 1
> >> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> >> APW/LAPW)
> >> 0 -0.73 0.002 CONT 1
> >> 0 0.30 0.000 CONT 1
> >> 1 0.30 0.000 CONT 1
> >> K-VECTORS FROM UNIT:4 -12.0 2.5 64 red emin/emax/nband
> >>
> >> ---------------------------------------------------------------
> >>
> >>
> >>
> >>
> >>
> >>
> >> _______________________________________________
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> >>
> >
> > --
> >
> > P.Blaha
> >
> --------------------------------------------------------------------------
> > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> > Email: blaha at theochem.tuwien.ac.at WWW:
> > http://info.tuwien.ac.at/theochem/
> >
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