[Wien] linearization energy
Yundi Quan
quanyundi at gmail.com
Wed Jul 23 22:24:59 UTC 2014
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
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-1 0 0 0.00000000
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47
-1 0 0 0.00000000
0 1 0 0.00000000
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48
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