The attached struct file looks completely wrong. atom 29 ???? Z=0 ??
The sphere sizes (and probably the distances between atoms) are all impossible. Am 20.06.2011 07:18, schrieb leila moazzami: > Dear Peter Blaha ,WIEN users > > I did all part of *_initialize calc _*with *Rk*max=2.7 and *KPt=15 *for > attached structure(57 atoms) . Also I ran *SCF , *But it took long time and > passed 28 cycle with > unimaginable fiuctuation as fallowing. > > Cycle ETEST , CTEST > > 2 20.85 ,0 .156 > > 3 9.74 ,0.185 > > 4 23.04,0.179 > > 5 8.356,0.164 > > 6 5.96,0.170 > > 7 6.722,0.201 > > 8 5.844,0.164 > > 9 4.786,0..163 > > 10 0.7082,0.165 > > 11 2.219,0.172 > > 12 */_54.76_/* ,0.22 > > 13 _*/134.14/*_*/,/*0.312 > > 14 79.95,0.145 > > 15 71.48,0.164 > > 16 31.42,0.163 > > 17 15.840,0.17 > > 18 5.612,0.163 > > 19 5.814,0.162 > > 20 4.285,0.1663 > > 21 2.814,0.1662 > > 22 2.166,0.162 > > 23 1.694,0.165 > > 24 */_229.758_/*,0327 > > 25 114.431, 0.169 > > 26 127.58 ,0.153 > > 27 */_183.26_/* , 0.43 > > 28 102.81,0.134 > > And stopped with this error *?L 2 main-QTL-B Error* > > *Cp: can not stat ?.in.tmp?: No such file or directory* > > *Rm: can not remove?.in.tmp?: No such file or directory* > > *Rm: can not remove?.in.tmp1?: No such file or directory* > > *Stop error?* > > Even I changed _mixing factor_ 0.2 to 0.5 but it doesn?t work any more. > > Thank you for answering all question patiently. > > With the best regards > > L . Moazzami > > ** > > ** > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------
