<html><body><div style="color:#000; background-color:#fff; font-family:Courier New, courier, monaco, monospace, sans-serif;font-size:14pt"><div style="" class="">Dear ALl</div><div style="" class="">I am doing the initialization and got this problem</div><div style="" class="">13<br style="" class=""> SELECT ENERGY to separate core and valence states:<br style="" class=""> recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)<br style="" class=""> ALTERNATIVELY: specify charge localization<br style="" class=""> (between 0.97 and 1.0) to select core state<br style="" class="">-9.8<br style="" class=""><br style="" class="">:WARNING: 0.111 Sr CORE electrons leak out of MT-sphere !!!!<br style="" class="">:WARNING: touch .lcore and run scf-cycle with core density superposition<br style="" class="">:WARNING: Or: rerun lstart
with lower E-core separation energy<br style="" class=""><br style="" class="">:WARNING: 0.111 Sr CORE electrons leak out of MT-sphere !!!!<br style="" class="">:WARNING: touch .lcore and run scf-cycle with core density superposition<br style="" class="">:WARNING: Or: rerun lstart with lower E-core separation energy<br style="" class=""><br style="" class="">:WARNING: 0.648 Ce CORE electrons leak out of MT-sphere !!!!<br style="" class="">:WARNING: touch .lcore and run scf-cycle with core density superposition<br style="" class="">:WARNING: Or: rerun lstart with lower E-core separation energy<br style="" class=""><br style="" class="">:WARNING: 0.648 Ce CORE electrons leak out of MT-sphere !!!!<br style=""
class="">:WARNING: touch .lcore and run scf-cycle with core density superposition<br style="" class="">:WARNING: Or: rerun lstart with lower E-core separation energy<br style="" class=""><br style="" class="">:WARNING: 0.021 N CORE electrons leak out of MT-sphere !!!!<br style="" class="">:WARNING: touch .lcore and run scf-cycle with core density superposition<br style="" class="">:WARNING: Or: rerun lstart with lower E-core separation energy<br style="" class=""><br style="" class="">:WARNING: 0.021 N CORE electrons leak out of MT-sphere !!!!<br style="" class="">:WARNING: touch .lcore and run scf-cycle with core density superposition<br style="" class="">:WARNING: Or: rerun lstart with lower E-core separation
energy<br style="" class=""><br style="" class="">:WARNING: 0.021 N CORE electrons leak out of MT-sphere !!!!<br style="" class="">:WARNING: touch .lcore and run scf-cycle with core density superposition<br style="" class="">:WARNING: Or: rerun lstart with lower E-core separation energy<br style="" class=""><br style="" class="">:WARNING: 0.021 N CORE electrons leak out of MT-sphere !!!!<br style="" class="">:WARNING: touch .lcore and run scf-cycle with core density superposition<br style="" class="">:WARNING: Or: rerun lstart with lower E-core separation energy<br style="" class=""><br style="" class="">:WARNING: 0.021 N CORE electrons leak out of MT-sphere !!!!<br style="" class="">:WARNING:
touch .lcore and run scf-cycle with core density superposition<br style="" class="">:WARNING: Or: rerun lstart with lower E-core separation energy<br style="" class=""><br style="" class="">:WARNING: 0.021 N CORE electrons leak out of MT-sphere !!!!<br style="" class="">:WARNING: touch .lcore and run scf-cycle with core density superposition<br style="" class="">:WARNING: Or: rerun lstart with lower E-core separation energy<br style="" class=""><br style="" class="">:WARNING: 0.021 N CORE electrons leak out of MT-sphere !!!!<br style="" class="">:WARNING: touch .lcore and run scf-cycle with core density superposition<br style="" class="">:WARNING: Or: rerun lstart with lower E-core separation energy<br style="" class=""><br style=""
class="">:WARNING: 0.021 N CORE electrons leak out of MT-sphere !!!!<br style="" class="">:WARNING: touch .lcore and run scf-cycle with core density superposition<br style="" class="">:WARNING: Or: rerun lstart with lower E-core separation energy<br style="" class=""><br style="" class="">:WARNING: 0.021 N CORE electrons leak out of MT-sphere !!!!<br style="" class="">:WARNING: touch .lcore and run scf-cycle with core density superposition<br style="" class="">:WARNING: Or: rerun lstart with lower E-core separation energy<br style="" class=""><br style="" class="">:WARNING: 0.021 N CORE electrons leak out of MT-sphere !!!!<br style="" class="">:WARNING: touch .lcore and run scf-cycle with core
density superposition<br style="" class="">:WARNING: Or: rerun lstart with lower E-core separation energy<br style="" class=""><br style="" class="">:WARNING: 0.021 N CORE electrons leak out of MT-sphere !!!!<br style="" class="">:WARNING: touch .lcore and run scf-cycle with core density superposition<br style="" class="">:WARNING: Or: rerun lstart with lower E-core separation energy<br style="" class=""><br style="" class="">:WARNING: 0.021 N CORE electrons leak out of MT-sphere !!!!<br style="" class="">:WARNING: touch .lcore and run scf-cycle with core density superposition<br style="" class="">:WARNING: Or: rerun lstart with lower E-core separation energy<br style="" class=""><br style="" class="">:WARNING:
0.021 N CORE electrons leak out of MT-sphere !!!!<br style="" class="">:WARNING: touch .lcore and run scf-cycle with core density superposition<br style="" class="">:WARNING: Or: rerun lstart with lower E-core separation energy<br style="" class=""><br style="" class="">:WARNING: 0.021 N CORE electrons leak out of MT-sphere !!!!<br style="" class="">:WARNING: touch .lcore and run scf-cycle with core density superposition<br style="" class="">:WARNING: Or: rerun lstart with lower E-core separation energy<br style="" class="">LSTART ENDS<br style="" class="">1.448u 0.044s 0:07.05 20.9% 0+0k 0+16064io 0pf+0w<br style="" class="">ERROR !!! nstop,iter,tets,test 28 1 9.999999939225290E-009 nstop,iter,tets,test 28 1 9.999999939225290E-009 nstop,iter,tets,test 28 1
9.999999939225290E-009 nstop,iter,tets,test 28 1 9.999999939225290E-009 nstop,iter,tets,test 28 1 9.999999939225290E-009 nstop,iter,tets,test 28 1 9.999999939225290E-009 nstop,iter,tets,test 28 1 9.999999939225290E-009 nstop,iter,tets,test 28 1 9.999999939225290E-009 nstop,iter,tets,test 28 1 9.999999939225290E-009 nstop,iter,tets,test 28 1 9.999999939225290E-009 nstop,iter,tets,test 28 1 9.999999939225290E-009 nstop,iter,tets,test 28 1 9.999999939225290E-009 nstop,iter,tets,test 28 1 9.999999939225290E-009 nstop,iter,tets,test 28 1 9.999999939225290E-009 nstop,iter,tets,test 28 1 9.999999939225290E-009 nstop,iter,tets,test 28 1 9.999999939225290E-009 nstop,iter,tets,test 28 1 9.999999939225290E-009 nstop,iter,tets,test 28 1 9.999999939225290E-009 nstop,iter,tets,test 28 1 9.999999939225290E-009 nstop,iter,tets,test 28 1 9.999999939225290E-009<br style="" class="">You have to change your atomic configuration in ssss.inst<br style=""
class="">WARNING: 0.111 Sr CORE electrons leak out of MT-sphere !!!!<br style="" class="">WARNING: 0.111 Sr CORE electrons leak out of MT-sphere !!!!<br style="" class="">WARNING: 0.648 Ce CORE electrons leak out of MT-sphere !!!!<br style="" class="">WARNING: 0.648 Ce CORE electrons leak out of MT-sphere !!!!<br style="" class="">WARNING: 0.021 N CORE electrons leak out of MT-sphere !!!!<br style="" class="">WARNING: 0.021 N CORE electrons leak out of MT-sphere !!!!<br style="" class="">WARNING: 0.021 N CORE electrons leak out of MT-sphere !!!!<br style="" class="">WARNING: 0.021 N CORE electrons leak out of MT-sphere !!!!<br style="" class="">WARNING: 0.021 N CORE electrons leak out of MT-sphere !!!!<br
style="" class="">WARNING: 0.021 N CORE electrons leak out of MT-sphere !!!!<br style="" class="">WARNING: 0.021 N CORE electrons leak out of MT-sphere !!!!<br style="" class="">WARNING: 0.021 N CORE electrons leak out of MT-sphere !!!!<br style="" class="">WARNING: 0.021 N CORE electrons leak out of MT-sphere !!!!<br style="" class="">WARNING: 0.021 N CORE electrons leak out of MT-sphere !!!!<br style="" class="">WARNING: 0.021 N CORE electrons leak out of MT-sphere !!!!<br style="" class="">WARNING: 0.021 N CORE electrons leak out of MT-sphere !!!!<br style="" class="">WARNING: 0.021 N CORE electrons leak out of MT-sphere !!!!<br style="" class="">WARNING: 0.021 N CORE electrons leak
out of MT-sphere !!!!<br style="" class=""> check ssss.outputst how much core charge leaks out<br style="" class=""> if you continue, file .lcore will be created and the scf-cycle<br style="" class=""> will be run with core-density superposition<br style="" class=""> alternatively you can rerun lstart with a smaller ECORE<br style="" class="">-----> continue with kgen or edit the ssss.inst file and rerun lstart (c/e)<br style="" class="">e<br style="" class=""> An old ssss.inst file is present. Do you want to overwrite it (N/y)<br style="" class="">n<br style="" class="">> lstart (11:09:59) SELECT XCPOT:<br style="" class=""> recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)<br style=""
class=""> 5: LSDA<br style="" class=""> 11: WC-GGA (Wu-Cohen 2006)<br style="" class=""> 19: PBEsol-GGA (Perdew etal. 2008)<br style="" class="">13<br style="" class=""> SELECT ENERGY to separate core and valence states:<br style="" class=""> recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)<br style="" class=""> ALTERNATIVELY: specify charge localization<br style="" class=""> (between 0.97 and 1.0) to select core state<br style="" class="">-9.8<br style="" class="">LSTART ENDS<br style="" class="">1.592u 0.048s 0:08.45 19.2% 0+0k 8+16760io 0pf+0w<br style="" class="">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 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 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 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 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<br style=""
class="">You have to change your atomic configuration in ssss.inst<br style="" class=""> Please help me.</div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: Courier New,courier,monaco,monospace,sans-serif; background-color: transparent; font-style: normal;" class="">with regards</div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: Courier New,courier,monaco,monospace,sans-serif; background-color: transparent; font-style: normal;" class="">sikander<br style="" class=""></div><div style="" class=""><br style="" class=""></div></div></body></html>