<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; color: rgb(24, 24, 24); font-size: 12px; font-family: Helvetica, sans-serif;"><span style="font-family: arial, sans-serif; font-size: 13.3333339691162px;"><div>Sir/Madam,</div></span><div style="font-family: arial, sans-serif; font-size: 13.3333339691162px;">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). I<span style="font-size: 13.3333339691162px;">t 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. </span></div><div style="font-family: arial, sans-serif; font-size: 13.3333339691162px;"><span style="font-size: 13.3333339691162px;"><br></span></div><div style="font-family: arial, sans-serif; font-size: 13.3333339691162px;"><span style="font-size: 13.3333339691162px;">Is it due to numerical inaccuracy or something more interesting (like the tendency towards Perierls distortion). </span><span style="font-size: 13.3333339691162px;">The Tl-Tl distance is 10 a.u. (It is a little large) Structure file is attached.). RKMAX is set to 7.</span></div><div style="font-family: arial, sans-serif; font-size: 13.3333339691162px;"><br></div><div style="font-family: arial, sans-serif; font-size: 13.3333339691162px;">Thanks.</div><div style="font-family: arial, sans-serif; font-size: 13.3333339691162px;"><br></div><div style="font-family: arial, sans-serif; font-size: 13.3333339691162px;">spin up </div><div style="font-family: arial, sans-serif; font-size: 13.3333339691162px;"><div>Tl1</div><div>:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.7803 (RMT= 2.5000 )</div><div>:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G</div><div>: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</div><div> Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low</div><div>:EPL001: 0.5807 -0.7072 0.0000 10.0000 4.7423 -1.1199 0.0000 10.0000</div><div> Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi</div><div>:EPH001: 0.0001 -0.4127 0.4553 -0.1555 0.0000 10.0000 0.0000 10.0000</div><div>:POS002: ATOM 2 X,Y,Z = 0.50000 0.00000 0.00000 MULT= 1 ZZ= 81.000 </div><div>Tl2</div><div>:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 5.2759 (RMT= 2.5000 )</div><div>:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G</div><div>: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</div><div> Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low</div><div>:EPL002: 0.0000 10.0000 0.0000 10.0000 4.7291 -0.7903 0.0000 10.0000</div><div> Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi</div><div>:EPH002: 0.5402 -0.4087 0.0056 -0.1572 0.0000 10.0000 0.0000 10.0000</div></div><div style="font-family: arial, sans-serif; font-size: 13.3333339691162px;"><br></div><div style="font-family: arial, sans-serif; font-size: 13.3333339691162px;">spin down</div><div style="font-family: arial, sans-serif; font-size: 13.3333339691162px;"><br></div><div><div style="color: rgb(0, 0, 0); font-family: arial, sans-serif; font-size: 13.3333339691162px;">:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3418 (RMT= 2.5000 )</div><div style="color: rgb(0, 0, 0); font-family: arial, sans-serif; font-size: 13.3333339691162px;">:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G</div><div style="color: rgb(0, 0, 0); font-family: arial, sans-serif; font-size: 13.3333339691162px;">: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</div><div style="color: rgb(0, 0, 0); font-family: arial, sans-serif; font-size: 13.3333339691162px;"> Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low</div><div style="color: rgb(0, 0, 0); font-family: arial, sans-serif; font-size: 13.3333339691162px;">:EPL001: 0.5876 -0.6741 0.0000 10.0000 4.7538 -1.1111 0.0000 10.0000</div><div style="color: rgb(0, 0, 0); font-family: arial, sans-serif; font-size: 13.3333339691162px;"> Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi</div><div style="color: rgb(0, 0, 0); font-family: arial, sans-serif; font-size: 13.3333339691162px;">:EPH001: 0.0001 -0.3788 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000</div><div style="color: rgb(0, 0, 0); font-family: arial, sans-serif; font-size: 13.3333339691162px;"><br></div><div style="color: rgb(0, 0, 0); font-family: arial, sans-serif; font-size: 13.3333339691162px;">:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 5.2806 (RMT= 2.5000 )</div><div style="color: rgb(0, 0, 0); font-family: arial, sans-serif; font-size: 13.3333339691162px;">:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G</div><div style="color: rgb(0, 0, 0); font-family: arial, sans-serif; font-size: 13.3333339691162px;">: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</div><div style="color: rgb(0, 0, 0); font-family: arial, sans-serif; font-size: 13.3333339691162px;"> Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low</div><div style="color: rgb(0, 0, 0); font-family: arial, sans-serif; font-size: 13.3333339691162px;">:EPL002: 0.0000 10.0000 0.0000 10.0000 4.7413 -0.7813 0.0000 10.0000</div><div style="color: rgb(0, 0, 0); font-family: arial, sans-serif; font-size: 13.3333339691162px;"> Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi</div><div style="color: rgb(0, 0, 0); font-family: arial, sans-serif; font-size: 13.3333339691162px;">:EPH002: 0.5391 -0.3785 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000</div><div style="color: rgb(0, 0, 0); font-family: arial, sans-serif; font-size: 13.3333339691162px;"><br></div><div style="color: rgb(0, 0, 0); font-family: arial, sans-serif; font-size: 13.3333339691162px;">:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 12.000000</div><div style="color: rgb(0, 0, 0); font-family: arial, sans-serif; font-size: 13.3333339691162px;"><br></div><div style="color: rgb(0, 0, 0); font-family: arial, sans-serif; font-size: 13.3333339691162px;"><br></div><div style="color: rgb(0, 0, 0); font-family: arial, sans-serif; font-size: 13.3333339691162px;"><br></div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium;"><div><font face="arial,sans-serif">Title</font></div><div><font face="arial,sans-serif">F LATTICE,NONEQUIV.ATOMS: 2225_Fm-3m</font></div><div><font face="arial,sans-serif">MODE OF CALC=RELA unit=ang</font></div><div><font face="arial,sans-serif"> 20.451758 20.451758 20.451758 90.000000 90.000000 90.000000</font></div><div><font face="arial,sans-serif">ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000</font></div><div><font face="arial,sans-serif"> MULT= 1 ISPLIT= 2</font></div><div><font face="arial,sans-serif">Tl1 NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 81.0</font></div><div><font face="arial,sans-serif">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</font></div><div><font face="arial,sans-serif"> 0.0000000 1.0000000 0.0000000</font></div><div><font face="arial,sans-serif"> 0.0000000 0.0000000 1.0000000</font></div><div><font face="arial,sans-serif">ATOM 2: X=0.50000000 Y=0.00000000 Z=0.00000000</font></div><div><font face="arial,sans-serif"> MULT= 1 ISPLIT= 2</font></div><div><font face="arial,sans-serif">Tl2 NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 81.0</font></div><div><font face="arial,sans-serif">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</font></div><div><font face="arial,sans-serif"> 0.0000000 1.0000000 0.0000000</font></div><div><font face="arial,sans-serif"> 0.0000000 0.0000000 1.0000000</font></div><div><font face="arial,sans-serif"> 48 NUMBER OF SYMMETRY OPERATIONS</font></div><div><font face="arial,sans-serif"> 1 0 0 0.00000000</font></div><div><font face="arial,sans-serif"> 0-1 0 0.00000000</font></div><div><font face="arial,sans-serif"> 0 0-1 0.00000000</font></div><div><font face="arial,sans-serif"> 1</font></div><div><font face="arial,sans-serif"> 1 0 0 0.00000000</font></div><div><font face="arial,sans-serif"> 0 0-1 0.00000000</font></div><div><font face="arial,sans-serif"> 0-1 0 0.00000000</font></div><div><font 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