<div dir="ltr"><div><div><div><div><div><div><div><div><div><div><br clear="all"></div>Dear Prof Blaha, <br><br></div>Thank you very much for the reply. At first I have initialized using init_lapw -sp<br></div>then did runsp_c_lapw -p<br></div>after scf convergence did<br></div>initso_lapw<br></div>and then choose symmetso yes for spin polarized calculations which changed the structure and so I accepted the new structure, then I copied .indm file .inorb files and added the U value for l=3 orbital and modified the files accordingly. I also copied .indm file as .indmc and did<br></div>runsp_c_lapw -so -orb -p<br><br></div>After convergence I checked the case.dmatup files and case.dmatdn files and from this file I can see that the occupancy of f electrons is 0.<br><br>case.dmatup<br> 1 atom density matrix<br> 3 0.000000 0.000000 -3.873579 L, Lx,Ly,Lz in global orthogonal system<br> 9.75544909E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00<br> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br> 4.89941545E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00<br> 0.00000000E+00 0.00000000E+00<br> 0.00000000E+00 0.00000000E+00 5.08865453E-03 0.00000000E+00<br> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br> 0.00000000E+00 0.00000000E+00 -1.70985033E-03 0.00000000E+00<br> 0.00000000E+00 0.00000000E+00<br> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br> 9.63702371E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00<br> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br> 4.26550825E-02 0.00000000E+00<br> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br> 0.00000000E+00 0.00000000E+00 8.15368166E-01 0.00000000E+00<br> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br> 0.00000000E+00 0.00000000E+00<br> 4.89941545E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00<br> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br> 2.51575769E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00<br> 0.00000000E+00 0.00000000E+00<br> 0.00000000E+00 0.00000000E+00 -1.70985033E-03 0.00000000E+00<br> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br> 0.00000000E+00 0.00000000E+00 5.37754752E-03 0.00000000E+00<br> 0.00000000E+00 0.00000000E+00<br> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br> 4.26550825E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00<br> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br> 4.07877186E-03 0.00000000E+00<br><br></div>case.dmatdn<br> 1 atom density matrix<br> 3 0.000000 0.000000 3.873579 L, Lx,Ly,Lz in global orthogonal system<br> 4.07877186E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00<br> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br> 4.26550825E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00<br> 0.00000000E+00 0.00000000E+00<br> 0.00000000E+00 0.00000000E+00 5.37754752E-03 0.00000000E+00<br> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br> 0.00000000E+00 0.00000000E+00 -1.70985033E-03 0.00000000E+00<br> 0.00000000E+00 0.00000000E+00<br> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br> 2.51575769E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00<br> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br> 4.89941545E-03 0.00000000E+00<br> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br> 0.00000000E+00 0.00000000E+00 8.15368166E-01 0.00000000E+00<br> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br> 0.00000000E+00 0.00000000E+00<br> 4.26550825E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00<br> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br> 9.63702371E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00<br> 0.00000000E+00 0.00000000E+00<br> 0.00000000E+00 0.00000000E+00 -1.70985033E-03 0.00000000E+00<br> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br> 0.00000000E+00 0.00000000E+00 5.08865453E-03 0.00000000E+00<br> 0.00000000E+00 0.00000000E+00<br> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br> 4.89941545E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00<br> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00<br> 9.75544909E-01 0.00000000E+00<br>~ <br></div>Now if I want to perform calculations for Sm2+, so I have to put occupancy 1 for ml=-3, -2,-1,0,1,2 and 0 for ml=3. Now my question is there are 14 terms for ml=-3, -2 and so on. Which term should be replaced by 1 among the 14 terms and after replacing it how to do non magnetic GGA+U+SO calculations for the set occupancy. Any suggestion would be of great help to me.<br><br><div><div><div><div><div><div><div><div><div><div><div><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr" style="font-size:12.8px"><font color="#333333"><font face="tahoma, sans-serif">Anup Pradhan Sakhya (Ph.D.)</font></font></div></div></div></div></div>
</div></div></div></div></div></div></div></div></div></div></div></div>