a) Do you have installed the latest version and checked the mailing list about possible previous bug reports + fixes ?
b) try in non-parallel: x lapw1; x qtl -telnes c) try again in parallel: x lapw1 -p;x qtl -telnes -p Let me know the result. On 01/15/2013 08:03 AM, bjwang wrote: > > Hi, WIEN2K developers and users > I want to calculate the ELNES of the periodic graphene which has 2 > atoms using wien2k. The specific procedure is as follows: > 1. initialize (init lapw) and converge a SCF calculation (run lapw) by k > point parallel > 2. provide a suitable case.innes ?le (using e2web,default setting) > 3. create the case.qtl ?le using x qtl ?telnes -p > but when I run ?x qtl ?telnes -p? ,ome errors occur as follows: > > running QTL in parallel mode > calculating QTL's from parallel vectors > forrtl: severe (24): end-of-file during read, unit 26, file > /home/tj/wien2k/graphene/graphene.weigh > Image PC Routine Line Source > qtl 00000000004C539D Unknown Unknown Unknown > qtl 00000000004C3EA5 Unknown Unknown Unknown > qtl 000000000046B580 Unknown Unknown Unknown > qtl 000000000042AFAA Unknown Unknown Unknown > qtl 000000000042A7A0 Unknown Unknown Unknown > qtl 000000000044480A Unknown Unknown Unknown > qtl 0000000000424034 readw_ 6 readw.f > qtl 0000000000415764 MAIN__ 493 qtlmain.f > qtl 000000000040397C Unknown Unknown Unknown > libc.so.6 0000003E67C1D994 Unknown Unknown Unknown > qtl 0000000000403889 Unknown Unknown Unknown > 0.008u 0.016s 0:00.07 14.2% 0+0k 0+0io 0pf+0w > When I check file graphene.weigh and found it is blank,but there are some > graphene.weigh_1, graphene.weigh_2,? ?graphene.weigh_8 files in the job > directory. > So I try to run ?cat graphene.weigh_1 graphene.weigh_2,? ?graphene.weigh_8 >> > graphene.weigh?, and again run ?x qtl ?telnes -p?,but the problem did not > make any difference. > I am comfused about it. Maybe the parameters I specified is not appropriate > or my k point parallel is incorrect? > The input and output files are attached. > Any comment or suggestion is appreciated. > > Best Regards > BJ Wang > TongJi university > > > > _______________________________________________ > 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/ --------------------------------------------------------------------------