<div>Dear users,</div> <div> I encountered another question in my GGA+U calculation of. After i finished</div> <div>"runsp_lapw -p -orb -cc 0.001 -ec 0.0001", i calculated the dos </div> <div>x lapw2 -p -qtl -up/-dn </div> <div>x tetra -up/-dn</div> <div>I found a contradiction: In my case.scf the last ineration</div> <div> :PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D</div> <div> :QTL017: 0.1434 3.1456 3.0623 </div> <div> :PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D</div> <div> :QTL017: 0.1376 3.1395 2.0758</div> <div>so the number of electrons in atom17(Co)-d states up:3.0623/dn:2.0758</div> <div>I also got the dos of atom17-d states. In program OriginPro7.5 I integrated the </div> <div>dos of atom17-d up/dn states below fermi energy(equal electrons), but i got d up:0.13441, dn:0.12692.</div> <div>the case.int is </div> <div>Title<BR> -2.00 0.002 2.500 0.003 EMIN, DE, EMAX,
Gauss-broadening(>de)<BR> 17 NUMBER OF DOS-CASES specified below<BR> 0 1 total atom, case=column in qtl-header, label<BR> 1 1 Atom1 tot<BR> 1 2 Atom1 s<BR> 1 3 Atom1 p<BR> 1 7 Atom1 d<BR> 15 1 Atom15 tot<BR> 15 2 Atom15 s<BR> 15 3 Atom15 p<BR> 17 1 Atom17 tot<BR> 17 2 Atom17 s<BR> 17 3 Atom17
p<BR> 17 7 Atom17 d<BR> 17 8 Atom17 dz2<BR> 17 9 Atom17 dx2y2<BR> 17 10 Atom17 dxy<BR> 17 11 Atom17 dxz<BR> 17 12 Atom17 dyz</div> <div>Maybe there are some mistakes when i calculate the number of electrons with dos. But i now don't know the reason. Any suggestions will be appreciated.</div> <div>Best wishes </div> <div>yours sincerely,</div> <div>hongxia</div> <div> </div><p> __________________________________________________<br>¸Ï¿ì×¢²áÑÅ»¢³¬´óÈÝÁ¿Ãâ·ÑÓÊÏä?<br>http://cn.mail.yahoo.com