Sure. It is the same situation. Yonghong
2012/1/4 Zhiyong Zhu <zhiyong.zhu at kaust.edu.sa> > 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> >> > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > 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/bf81b63c/attachment.htm>