Sir/Madam, I'm trying to studying band folding (or unfolding) using WIEN2k_13. I started with Tl in simple cubic structure (one Tl per unit). Then, I doubled the size of the unit by adopting a fcc structure with two Tls in a primitive cell labelled as Tl1 and Tl2 in Tl.struct file. Structure file is attached at the end of the email. The conventional cell became 8 times bigger. In spite of having exactly the same local environment and the same initialization conditions. (Both Tls are initialized as having 1\mu_B and they have the same APW+lo parameters in Tl.in1). It seems that WIEN2k does something in the first iteration to split the two Tls. In the first iteration, the total number of valence electrons inside the spheres seems to be very different for two Tls. And for self-consistent solution, the charges inside two Tl spheres differ by 0.2.
Is it due to numerical inaccuracy or something more interesting (like the tendency towards Perierls distortion). The Tl-Tl distance is 10 a.u. (It is a little large) Structure file is attached.). RKMAX is set to 7. Thanks. spin up Tl1 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.7803 (RMT= 2.5000 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.5824 0.4550 4.7423 0.0000 0.0000 0.0000 0.0000 1.8970 2.8461 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.5807 -0.7072 0.0000 10.0000 4.7423 -1.1199 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0001 -0.4127 0.4553 -0.1555 0.0000 10.0000 0.0000 10.0000 :POS002: ATOM 2 X,Y,Z = 0.50000 0.00000 0.00000 MULT= 1 ZZ= 81.000 Tl2 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 5.2759 (RMT= 2.5000 ) :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 0.5404 0.0056 4.7291 0.0000 0.0000 0.0000 0.0000 1.8915 2.8377 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0000 10.0000 0.0000 10.0000 4.7291 -0.7903 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.5402 -0.4087 0.0056 -0.1572 0.0000 10.0000 0.0000 10.0000 spin down :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3418 (RMT= 2.5000 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.5878 0.0000 4.7539 0.0000 0.0000 0.0000 0.0000 1.9006 2.8527 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.5876 -0.6741 0.0000 10.0000 4.7538 -1.1111 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0001 -0.3788 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 5.2806 (RMT= 2.5000 ) :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 0.5391 0.0000 4.7413 0.0000 0.0000 0.0000 0.0000 1.8964 2.8453 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0000 10.0000 0.0000 10.0000 4.7413 -0.7813 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.5391 -0.3785 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 12.000000 Title F LATTICE,NONEQUIV.ATOMS: 2225_Fm-3m MODE OF CALC=RELA unit=ang 20.451758 20.451758 20.451758 90.000000 90.000000 90.000000 ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Tl1 NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 81.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 2: X=0.50000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Tl2 NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 81.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 48 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 1 1 0 0 0.00000000 0 0-1 0.00000000 0-1 0 0.00000000 2 -1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 3 -1 0 0 0.00000000 0 0-1 0.00000000 0-1 0 0.00000000 4 0 1 0 0.00000000 -1 0 0 0.00000000 0 0-1 0.00000000 5 0 0 1 0.00000000 -1 0 0 0.00000000 0-1 0 0.00000000 6 0 1 0 0.00000000 1 0 0 0.00000000 0 0-1 0.00000000 7 0 0 1 0.00000000 1 0 0 0.00000000 0-1 0 0.00000000 8 0 1 0 0.00000000 0 0-1 0.00000000 -1 0 0 0.00000000 9 0 0 1 0.00000000 0-1 0 0.00000000 -1 0 0 0.00000000 10 0 1 0 0.00000000 0 0-1 0.00000000 1 0 0 0.00000000 11 0 0 1 0.00000000 0-1 0 0.00000000 1 0 0 0.00000000 12 0-1 0 0.00000000 -1 0 0 0.00000000 0 0-1 0.00000000 13 0-1 0 0.00000000 1 0 0 0.00000000 0 0-1 0.00000000 14 0 0-1 0.00000000 -1 0 0 0.00000000 0-1 0 0.00000000 15 0 0-1 0.00000000 1 0 0 0.00000000 0-1 0 0.00000000 16 1 0 0 0.00000000 0 1 0 0.00000000 0 0-1 0.00000000 17 -1 0 0 0.00000000 0 1 0 0.00000000 0 0-1 0.00000000 18 1 0 0 0.00000000 0 0 1 0.00000000 0-1 0 0.00000000 19 -1 0 0 0.00000000 0 0 1 0.00000000 0-1 0 0.00000000 20 0-1 0 0.00000000 0 0-1 0.00000000 -1 0 0 0.00000000 21 0 0-1 0.00000000 0-1 0 0.00000000 -1 0 0 0.00000000 22 0-1 0 0.00000000 0 0-1 0.00000000 1 0 0 0.00000000 23 0 0-1 0.00000000 0-1 0 0.00000000 1 0 0 0.00000000 24 0 0 1 0.00000000 0 1 0 0.00000000 -1 0 0 0.00000000 25 0 1 0 0.00000000 0 0 1 0.00000000 -1 0 0 0.00000000 26 0 0 1 0.00000000 0 1 0 0.00000000 1 0 0 0.00000000 27 0 1 0 0.00000000 0 0 1 0.00000000 1 0 0 0.00000000 28 1 0 0 0.00000000 0 0-1 0.00000000 0 1 0 0.00000000 29 -1 0 0 0.00000000 0 0-1 0.00000000 0 1 0 0.00000000 30 1 0 0 0.00000000 0-1 0 0.00000000 0 0 1 0.00000000 31 -1 0 0 0.00000000 0-1 0 0.00000000 0 0 1 0.00000000 32 0 0 1 0.00000000 -1 0 0 0.00000000 0 1 0 0.00000000 33 0 0 1 0.00000000 1 0 0 0.00000000 0 1 0 0.00000000 34 0 1 0 0.00000000 -1 0 0 0.00000000 0 0 1 0.00000000 35 0 1 0 0.00000000 1 0 0 0.00000000 0 0 1 0.00000000 36 0 0-1 0.00000000 0 1 0 0.00000000 -1 0 0 0.00000000 37 0-1 0 0.00000000 0 0 1 0.00000000 -1 0 0 0.00000000 38 0 0-1 0.00000000 0 1 0 0.00000000 1 0 0 0.00000000 39 0-1 0 0.00000000 0 0 1 0.00000000 1 0 0 0.00000000 40 0 0-1 0.00000000 -1 0 0 0.00000000 0 1 0 0.00000000 41 0-1 0 0.00000000 -1 0 0 0.00000000 0 0 1 0.00000000 42 0 0-1 0.00000000 1 0 0 0.00000000 0 1 0 0.00000000 43 0-1 0 0.00000000 1 0 0 0.00000000 0 0 1 0.00000000 44 1 0 0 0.00000000 0 0 1 0.00000000 0 1 0 0.00000000 45 1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 46 -1 0 0 0.00000000 0 0 1 0.00000000 0 1 0 0.00000000 47 -1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 48
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