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, "bac...@th.physik.uni-frankfurt.de" < bac...@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, bac...@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 > >> > >> --------------------------------------------------------------- > >> > >> > >> > >> > >> > >> > >> _______________________________________________ > >> Wien mailing list > >> Wien@zeus.theochem.tuwien.ac.at > >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > >> SEARCH the MAILING-LIST at: > >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > >> > > > > -- > > > > P.Blaha > > > -------------------------------------------------------------------------- > > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > > Email: bl...@theochem.tuwien.ac.at WWW: > > http://info.tuwien.ac.at/theochem/ > > > -------------------------------------------------------------------------- > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >
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