<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>Please help me, i am doing initialization but i get this error</div><div><br></div><div style="background-color: transparent;"> recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)</div><div style="background-color: transparent;"> 5: LSDA</div><div style="background-color: transparent;"> 11: WC-GGA (Wu-Cohen 2006)</div><div style="background-color: transparent;"> 19: PBEsol-GGA (Perdew etal. 2008)</div><div style="background-color: transparent;">13</div><div style="background-color: transparent;"> SELECT ENERGY to separate core and valence states:</div><div style="background-color:
transparent;"> recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)</div><div style="background-color: transparent;"> ALTERNATIVELY: specify charge localization</div><div style="background-color: transparent;"> (between 0.97 and 1.0) to select core state</div><div style="background-color: transparent;">-9.8</div><div style="background-color: transparent;">LSTART ENDS</div><div style="background-color: transparent;">0.144u 0.020s 0:05.27 3.0% 0+0k 0+1064io 0pf+0w</div><div style="background-color: transparent;">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 style="background-color: transparent;">You have to change your atomic configuration in Ce2PdIn8.inst</div><div style="background-color: transparent;">-----> continue with
kgen or edit the Ce2PdIn8.inst file and rerun lstart (c/e)</div><div><br></div><div><br></div><div>So please help me.</div><div>with regards</div><div>KKhan</div></div></body></html>