What means "you cannot find any errors before". x nn WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file .....
Just accet (take) the new case.struct_nn Am 04.01.2012 09:36, schrieb archieve mail: > Dear Blaha, > > Thanks for your quick reply. > > In fact this struct file is generated by init_lapw from the attached file > "surface.struct", which is > just (111) supercell of GeTe with NaCl structure. If there is no vacuum, > sgroup will recognise it as > NaCl structure. However, present of vacuum in the slab, surface.struct will > reduced by sgroup to > the previous attached file, and then give errors while kgen. I cannot find > any errors before it. > > Thanks a lot. > > Yonghong Zhao > > On Wed, Jan 4, 2012 at 4:26 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at > <mailto:pblaha at theochem.tuwien.ac.at>> wrote: > > The error must have occurred earlier (already at nn, or at symmetry). > Your struct file > is not ok, and my guess is that you neglected some errors coming up at > one of the > previous steps. > > Am 04.01.2012 07:17, schrieb archieve mail: > > Dear Blaha, > > I have a question about the init_lapw of a surface structure. > > When init_lapw, it failed to generate in2_st file while kgen, > with following error message. > > ------------------------------__------------------------------__------------------------------__------------------------------__--------- > LSTART ENDS > 0.3u 0.0s 0:02.31 16.4% 0+0k 0+1544io 0pf+0w > -----> continue with kgen or edit the test.inst file and rerun lstart > (c/e) > c > -----> in test.in1_st select RKmax ( usually 5.0 - 9.0 ) > -----> in test.in2_st select LM's, GMAX and Fermi-Energy method > > inputfiles prepared (13:31:45) > > kgen (13:31:45) forrtl: severe (24): end-of-file during read, > unit 20, file /home/yhzhao/work/GeTe/111/__surface/test/test.struct > Image PC Routine Line > Source > kgen 0000000000489BEA Unknown Unknown > Unknown > kgen 0000000000488765 Unknown Unknown > Unknown > kgen 000000000045F866 Unknown Unknown > Unknown > kgen 0000000000450D65 Unknown Unknown > Unknown > kgen 0000000000450521 Unknown Unknown > Unknown > kgen 000000000041C209 Unknown Unknown > Unknown > kgen 00000000004038E0 Unknown Unknown > Unknown > kgen 000000000040320C Unknown Unknown > Unknown > libc.so.6 00002AF6D7F7BEFF Unknown Unknown > Unknown > kgen 0000000000403109 Unknown Unknown > Unknown > 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w > error: command /home/yhzhao/wien2k11/kgen kgen.def failed > > ------------------------------__------------------------------__------------------------------__------------------------------__--------- > > I'm look forward to hear from you. > > Best, > > Yonghong Zhao > > > _________________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.__at <mailto:Wien at > zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien > <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 <tel:%2B43-1-58801-165300> FAX: > +43-1-58801-165982 <tel:%2B43-1-58801-165982> > Email: blaha at theochem.tuwien.ac.at <mailto:blaha at > theochem.tuwien.ac.at> WWW: http://info.tuwien.ac.at/__theochem/ > <http://info.tuwien.ac.at/theochem/> > > ------------------------------__------------------------------__-------------- > _________________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.__at <mailto:Wien at > zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien > <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > > > > > _______________________________________________ > 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/ --------------------------------------------------------------------------
