It is very likely that your case.inst file is not consistent with your case.struct. You might have been trying various things in this folder, and eventually started init_lapw with an inappropriate case.inst present? Delete case.inst, start init_lapw again, and the problem will probably have disappeared.
Stefaan On 5/04/2014 21:00, kalsoom Khan wrote:
Dear All I am doing SCF but i get ths problem in initialization > lstart (20:57:50) SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) 13 SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state -9.8 LSTART ENDS 0.140u 0.016s 0:06.17 2.4% 0+0k 0+1056io 0pf+0w 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 You have to change your atomic configuration in Ce2PdIn8.inst -----> continue with kgen or edit the Ce2PdIn8.inst file and rerun lstart (c/e) Please help me in solving the problem with best regards KKhan _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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