Dear Prof. Blaha, Dear Dr. Zhao, Maybe there is indeed a bug in the init_lapw.
Please find attached an example. I am running the calculations using wien2k_11.1 on Fedora (version 2.6.30.9-90.fc11.x86_64). When I run init_lapw (or init_lapw -b), the script is stopped at "x kgen" by an error: ================================== LSTART ENDS 2.951u 0.241s 0:07.71 41.3% 0+0k 0+0io 0pf+0w -----> continue with kgen or edit the ti.inst file and rerun lstart (c/e) -----> in ti.in1_st select RKmax ( usually 5.0 - 9.0 ) -----> in ti.in2_st select LM's, GMAX and Fermi-Energy method > inputfiles prepared (11:56:31) > inputfiles for lapw1c/2c prepared, no inversion present (11:56:31) stop error: Required file ti.struct not found ================================== Then I find that the .struct file is blank and no content is found in it. However, when I use the init_lapw from wien2k_09, then everything is fine and no error shows up. Best Regards, Zhiyong Zhu On Wed, Jan 4, 2012 at 11:47 AM, Peter Blaha <pblaha at theochem.tuwien.ac.at>wrote: > 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 <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 <Wien at zeus.theochem.tuwien.ac.at>> >> >> http://zeus.theochem.tuwien.__**ac.at/mailman/listinfo/wien<http://ac.at/mailman/listinfo/wien>< >> 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 <blaha at theochem.tuwien.ac.at>> WWW: http://info.tuwien.ac.at/__* >> *theochem/ <http://info.tuwien.ac.at/__theochem/> < >> 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 <Wien at zeus.theochem.tuwien.ac.at>> >> >> http://zeus.theochem.tuwien.__**ac.at/mailman/listinfo/wien<http://ac.at/mailman/listinfo/wien>< >> 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 <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 FAX: +43-1-58801-165982 > Email: 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 <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> > -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120104/245abca0/attachment.htm> -------------- next part -------------- A non-text attachment was scrubbed... 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