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