You need rhombohedral coordinates (as the stucteditor says): > O1: 0.1295 0.1295 0.1295 > Fe: 0.2141 0.2141 0.2141
Am 05.12.2011 11:24, schrieb Qiwen YAO: > Dear all, > I have been facing a few compounds that I am unable to do the initialization > (using w2web) for the calculation. > > The problem is: > I was facing both "core leak out of sphere, and RMT Sums Greater than > NN-DIST" at the same time. > > A recent example: I am trying to do an calculation initialization on the > LuFe2O4 (R-3m group) crystal (cell parameters are from the Pearson's Crystal > Data sheet 382676, a=b=0.3435nm, c=2.525nm, Alpha=Beta=90 degree, Theta=120 > degree. Atomic positions: > O1: 0 0 0.1295 > Fe: 0 0 0.2141 > O2: 0 0 0.2914 > Lu: 0 0 0 > ). > > Using the WIEN default RMT values and the default ENERGY to separate core and > valence states (-6) , I was facing core electrons leak out of MT-sphere > message for all four atoms. So I go back to the<x start> step and change the > separation energy to the lowest possible value (-10 in this case) - if going > any lower than -10, I will be seeing the error message after running<x > start>, like these: > > forrtl: severe (24): end-of-file during read, unit -4, file stdin > error: command /home/wen/WIEN2K11/wien2k11install/lstart lstart.def failed > > So, the natural step I took next is to increase the RMT values for the atoms > correspondingly (according to each atom's core leak value). Then I am facing > an another problem: If I am to increase the RMT values too large, then in > the<x nn> step I will be seeing errors like > > ERROR !!!!!!!!!!!!!!! > RMT( 1)=0.53000 AND RMT( 1)=0.53000 > SUMS TO 1.06000 GT NNN-DIST= 0.84061 > > But if the RMT value is not increased enough then the core leaking message > will still be there. > > So how would I solve such problems? I have been facing these for a few > compounds - for example, the other compound I tried was BiAlO3 which would > lead me to the same bottle-neck problem. > > Is there an automatic approaching way that I can take to get rid of both > error message at the same time? For cases like these, if there is no > practical solution to the initialization would that means the unit cell > parameters were out of touch (reality)? > > Thank you for reading. I have been searching the archive for a solution but > no luck. > > Kind regards, > Wen > > ********************************************************** > > Dr QiWen YAO > JSPS Fellow > Multifunctional Materials Group > Optical and Electronic Materials Unit > Environment and Energy Materials Research Division > > National Institute for Materials Science > > 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan > Phone: +81-29-851-3354, ext. no. 6482, Fax: +81-29-859-2501 > > ********************************************************** > > _______________________________________________ > 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: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------
