Hello again, I have been too optimistic, yesterday. The reported problem ("eigenvalues below...") did indeed disappear when I modified the sphere radii and/or put deep semi-core states in the core, as reported yesterday. But when I applied the same modification to a Cu atom at a different site in Ge (a case that was working well with the old settings), exactly the same problem now appeared there...
This happens, in the very first iteration, in a directory that was freshly initialized with not old files lingering around: an error message in lapw2_3.error: 'l2main' - QTL-B.GT.15., Ghostbands, check scf files end of case.scf2_3 : QTL-B VALUE .EQ. ********** in Band of energy -5.71041 ATOM= 5 L= 2 Check for ghostbands or EIGENVALUES BELOW XX messages Adjust your Energy-parameters or use -in1new switch, check RMTs !!! But atom 5 (which is Ge) does not have states at that energy: 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 2 -1.82 0.010 CONT 1 2 0.30 0.000 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 The only other element in the cell is Cu (ATOM 1), which has these linearization energies: 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 1 0.30 0.000 CONT 1 1 -5.36 0.005 STOP 1 2 0.30 0.010 CONT 1 0 0.30 0.000 CONT 1 It looks like eigenstates for Cu and Ge are somehow interchanged by the error message...? The end of case.scf1_3 : :EIG00936: 1.9587652 1.9605022 1.9620300 1.9651681 1.9677904 :EIG00941: 1.9709236 1.9759120 1.9783975 1.9822565 1.9843245 :EIG00946: 1.9858109 1.9880890 1.9903135 1.9927309 1.9944311 :EIG00951: 1.9963998 1.9968078 1.9992533 2 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** :KPT : NUMBER OF K-POINTS: 1 All other case.scf1_* files have "0 eigenvalues below". And these are the deepest eigenvalues in case.scf1: :RKM : MATRIX SIZE 5615LOs: 908 RKM= 6.53 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.9618775 -4.9618775 -4.9618749 -1.4433134 -1.4425104 :EIG00006: -1.4425104 -1.4424955 -1.4415851 -1.4415851 -1.4414788 :EIG00011: -1.4414788 -1.4414291 -1.4414284 -1.4412709 -1.4412709 :EIG00016: -1.4411669 -1.4411669 -1.4410760 -1.4410224 -1.4409746 Here are the linearization energies that lapw1 determined (no in1new): For Cu: ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.9650 E(BOTTOM)= -4.995 E(TOP)= -4.935 LOCAL ORBITAL :E2_0001: E( 2)= -0.0450 E(BOTTOM)= -0.270 E(TOP)= 0.180 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo For Ge: ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge3 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0004: E( 2)= -1.4450 E(BOTTOM)= -1.530 E(TOP)= -1.360 APW+lo :E2_0004: E( 2)= 0.3000 LOCAL ORBITAL :E0_0004: E( 0)= 0.3000 APW+lo :E1_0004: E( 1)= 0.3000 APW+lo I used RKMax=6.53 (Kmax=3.00), and 4 k-points -- values that should be more than good enough for reasonable results. Changing the initial linearization energies did not help to the values reported case.scf1 did not help. The real reason of this behaviour must lie elsewhere...? Stefaan Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm