<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt"><div>Dear All</div><div>I am doing SCF but i get ths problem in initialization</div><div><br></div><div>> lstart (20:57:50) SELECT XCPOT:</div><div> recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)</div><div> 5: LSDA</div><div> 11: WC-GGA (Wu-Cohen 2006)</div><div> 19: PBEsol-GGA (Perdew etal. 2008)</div><div>13</div><div> SELECT ENERGY to separate core and valence states:</div><div> recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)</div><div> ALTERNATIVELY: specify charge localization</div><div> (between 0.97 and 1.0) to select core
state</div><div>-9.8</div><div>LSTART ENDS</div><div>0.140u 0.016s 0:06.17 2.4% 0+0k 0+1056io 0pf+0w</div><div>ERROR !!! nstop,iter,tets,test 362 1 9.999999974752427E-007 nstop,iter,tets,test 362 1 9.999999974752427E-007 nstop,iter,tets,test 362 1 9.999999974752427E-007 nstop,iter,tets,test 362 1 9.999999974752427E-007</div><div>You have to change your atomic configuration in Ce2PdIn8.inst</div><div>-----> continue with kgen or edit the Ce2PdIn8.inst file and rerun lstart (c/e)</div><div><br></div><div>Please help me in solving the problem</div><div>with best regards</div><div>KKhan</div></div></body></html>