Dear Prof. Blaha, I don't know if there is still some errors in the updated x_lapw.
It echo an error message " 'nknown option: `-", when I type x in the command line, which should give the help message of x in the past version x_lapw. Is there anything wrong with it? Regards, yonghong On 2010?06?22? 04:19, Peter Blaha wrote: > Yes, the tarball of WIEN2k_10.1 has been updated. > > Roberto Iglesias schrieb: >> Dear Peter >> >> Has this bug been corrected in the WIEN2k_10.1 tarball that can be >> found in the WIEN2k web? I haven't yet installed this new version and >> I would like to know if we need to substitute the x_lapw script by >> the one you submitted prior to installation. >> >> Thanks a lot! >> >> Roberto >> >> Roberto Iglesias Pastrana >> Departament of Physics >> Universidad de Oviedo >> C/ Calvo Sotelo, s/n 33007 Oviedo >> SPAIN >> Tel.: +34 985102898 >> +34 985458136 >> Fax: +34 985103324 >> e-mail: roberto at uniovi.es >> >> At 22:03 21/06/2010, Peter Blaha wrote: >>> Unfortunately there is a fairly severe problem in x_lapw >>> In WIEN2k_10.1 after lapw2 the fermi-energy should be inserted into >>> case.in1. This is done for x lapw2; but not for x lapw2 -c nor >>> for the parallel calculations (x lapw2 -p) >>> >>> In essence, it would lead to slightly different energy parameters >>> and thus >>> total energies if one does the calculation seriell or parallel. >>> >>> The corrected x_lapw script is included. >>> >>> >>> P.Blaha >>> -------------------------------------------------------------------------- >>> >>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >>> Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 >>> Email: blaha at theochem.tuwien.ac.at WWW: >>> http://info.tuwien.ac.at/theochem/ >>> -------------------------------------------------------------------------- >>> >>> >>> >>> _______________________________________________ >>> Wien mailing list >>> Wien at zeus.theochem.tuwien.ac.at >>> 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 >