Ask Leslie what i tought her about 2/3 Ciao Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz ________________________________________ Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Quinn Gibson [qgibson at Princeton.EDU] Gesendet: Dienstag, 2. Oktober 2012 21:45 An: wien at zeus.theochem.tuwien.ac.at Cc: Leslie M. Schoop Betreff: [Wien] Ghost Bands in Slab Calculation Hello, We are two graduate students trying to run a surface state calculation on the material Bi4Se3. We're running Wien2K version 11 through W2Web on a machine running Scientific Linux. We created a 2D slab which maintains inversion symmetry. This resulted in the following struct file: blebleble H LATTICE,NONEQUIV.ATOMS: 31164_P-3m1 MODE OF CALC=RELA unit=bohr 8.186294 8.186294393.879398 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.86108250 MULT= 2 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.13891750 Bi1 NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 83.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.66666700 Y=0.33333300 Z=0.89816550 MULT= 2 ISPLIT= 4 -2: X=0.33333300 Y=0.66666700 Z=0.10183450 Bi2 NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 83.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.66666700 Y=0.33333300 Z=0.92602750 MULT= 2 ISPLIT= 4 -3: X=0.33333300 Y=0.66666700 Z=0.07397250 Bi3 NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 83.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.33333300 Y=0.66666700 Z=0.96311150 MULT= 2 ISPLIT= 4 -4: X=0.66666700 Y=0.33333300 Z=0.03688850 Bi4 NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 83.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.33333300 Y=0.66666700 Z=0.99097350 MULT= 2 ISPLIT= 4 -5: X=0.66666700 Y=0.33333300 Z=0.00902650 Bi5 NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 83.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00000000 Y=0.00000000 Z=0.02805650 MULT= 2 ISPLIT= 4 -6: X=0.00000000 Y=0.00000000 Z=0.97194350 Bi6 NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 83.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.00000000 Y=0.00000000 Z=0.05591850 MULT= 2 ISPLIT= 4 -7: X=0.00000000 Y=0.00000000 Z=0.94408150 Bi7 NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 83.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.66666700 Y=0.33333300 Z=0.09300250 MULT= 2 ISPLIT= 4 -8: X=0.33333300 Y=0.66666700 Z=0.90699750 Bi8 NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 83.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.66666700 Y=0.33333300 Z=0.12086350 MULT= 2 ISPLIT= 4 -9: X=0.33333300 Y=0.66666700 Z=0.87913650 Bi9 NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 83.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.33333300 Y=0.66666700 Z=0.37913750 MULT= 2 ISPLIT= 4 -10: X=0.66666700 Y=0.33333300 Z=0.62086250 Bi10 NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 83.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.33333300 Y=0.66666700 Z=0.40699950 MULT= 2 ISPLIT= 4 -11: X=0.66666700 Y=0.33333300 Z=0.59300050 Bi11 NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 83.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.00000000 Y=0.00000000 Z=0.44408550 MULT= 2 ISPLIT= 4 -12: X=0.00000000 Y=0.00000000 Z=0.55591450 Bi12 NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 83.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.00000000 Y=0.00000000 Z=0.47194350 MULT= 2 ISPLIT= 4 -13: X=0.00000000 Y=0.00000000 Z=0.52805650 Bi13 NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 83.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.66666700 Y=0.33333300 Z=0.50902750 MULT= 2 ISPLIT= 4 -14: X=0.33333300 Y=0.66666700 Z=0.49097250 Bi14 NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 83.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.66666700 Y=0.33333300 Z=0.53688850 MULT= 2 ISPLIT= 4 -15: X=0.33333300 Y=0.66666700 Z=0.46311150 Bi15 NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 83.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.33333300 Y=0.66666700 Z=0.57397350 MULT= 2 ISPLIT= 4 -16: X=0.66666700 Y=0.33333300 Z=0.42602650 Bi16 NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 83.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.33333300 Y=0.66666700 Z=0.60183450 MULT= 2 ISPLIT= 4 -17: X=0.66666700 Y=0.33333300 Z=0.39816550 Bi17 NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 83.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.00000000 Y=0.00000000 Z=0.91875450 MULT= 2 ISPLIT= 4 -18: X=0.00000000 Y=0.00000000 Z=0.08124550 Se1 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 34.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.00000000 Y=0.00000000 Z=0.41875450 MULT= 2 ISPLIT= 4 -19: X=0.00000000 Y=0.00000000 Z=0.58124550 Se2 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 34.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.33333300 Y=0.66666700 Z=0.43505450 MULT= 2 ISPLIT= 4 -20: X=0.66666700 Y=0.33333300 Z=0.56494550 Se3 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 34.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -21: X=0.66666700 Y=0.33333300 Z=0.45135550 MULT= 2 ISPLIT= 4 -21: X=0.33333300 Y=0.66666700 Z=0.54864450 Se4 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 34.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -22: X=0.33333300 Y=0.66666700 Z=0.04864450 MULT= 2 ISPLIT= 4 -22: X=0.66666700 Y=0.33333300 Z=0.95135550 Se5 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 34.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -23: X=0.33333300 Y=0.66666700 Z=0.93505450 MULT= 2 ISPLIT= 4 -23: X=0.66666700 Y=0.33333300 Z=0.06494550 Se6 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 34.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -24: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Se7 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 34.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -25: X=0.33333300 Y=0.66666700 Z=0.51630150 MULT= 2 ISPLIT= 4 -25: X=0.66666700 Y=0.33333300 Z=0.48369850 Se8 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 34.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -26: X=0.00000000 Y=0.00000000 Z=0.88641150 MULT= 2 ISPLIT= 4 -26: X=0.00000000 Y=0.00000000 Z=0.11358850 Se9 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 34.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -27: X=0.33333300 Y=0.66666700 Z=0.12989050 MULT= 2 ISPLIT= 4 -27: X=0.66666700 Y=0.33333300 Z=0.87010950 Se10 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 34.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -28: X=0.33333300 Y=0.66666700 Z=0.01630150 MULT= 2 ISPLIT= 4 -28: X=0.66666700 Y=0.33333300 Z=0.98369850 Se11 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 34.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -29: X=0.66666700 Y=0.33333300 Z=0.37010950 MULT= 2 ISPLIT= 4 -29: X=0.33333300 Y=0.66666700 Z=0.62989050 Se12 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 34.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -30: X=0.00000000 Y=0.00000000 Z=0.61358950 MULT= 2 ISPLIT= 4 -30: X=0.00000000 Y=0.00000000 Z=0.38641050 Se13 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 34.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -31: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 4 Se14 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 34.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 12 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 1 0-1 0 0.00000000 1-1 0 0.00000000 0 0 1 0.00000000 2 -1 1 0 0.00000000 -1 0 0 0.00000000 0 0 1 0.00000000 3 0 1 0 0.00000000 1 0 0 0.00000000 0 0-1 0.00000000 4 1-1 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 5 -1 0 0 0.00000000 -1 1 0 0.00000000 0 0-1 0.00000000 6 -1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 7 0 1 0 0.00000000 -1 1 0 0.00000000 0 0-1 0.00000000 8 1-1 0 0.00000000 1 0 0 0.00000000 0 0-1 0.00000000 9 0-1 0 0.00000000 -1 0 0 0.00000000 0 0 1 0.00000000 10 -1 1 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 11 1 0 0 0.00000000 1-1 0 0.00000000 0 0 1 0.00000000 12 When we start the SCF cycle, we at first get an error in LAPW0: Error in LAPW0 'SETFF1' - ifft too small in xcpot3 'SETFF1' - 2*(KKK+1) LARGER THAN IFFT PARAMETERS IN XCPOT3 'SETFF1' - KKK= 0 0 1 'SETFF1' - IIx= 0 0 1 'SETFF1' - IFFT= 32**** 2 We managed to fix this error with the help of the FAQ by changing the last line of the in0_std file to -1 -1 -1 2.00. After this, the calculation successfully goes through one cycle, but then crashes in the second cycle giving the following error: Error in LAPW2 'l2main' - QTL-B.GT.15., Ghostbands, check scf files We tried changing the overall energy parameter in the .in1 file to something about 0.2 Ry below the fermi energy, but we ended up getting the same error. The .scf1 file tells us that atoms number 4,5, and 6 are creating ghost bands. These atoms have the following parameters: ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Bi4 :e__0004: OVERALL ENERGY PARAMETER IS -0.6600 OVERALL BASIS SET ON ATOM IS LAPW :E2_0004: E( 2)= -0.1720 E(BOTTOM)= -0.172 E(TOP)= -200.000 APW+lo :E2_0004: E( 2)= -0.6600 LOCAL ORBITAL :E0_0004: E( 0)= -1.9860 E(BOTTOM)= -3.102 E(TOP)= -0.870 APW+lo :E0_0004: E( 0)= -0.6600 LOCAL ORBITAL :E1_0004: E( 1)= -0.6600 LAPW The fermi energy in our system from .scf2 is -0.46959. We've tried changing the energy parameters in different ways but nothing works. Please help! Thank you very much! Regards, Quinn and Leslie _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien