Dear Professor Blaha,
Thank you very much for your comments. Best regards, Y. Taghipour PhD student, Physics Group, AEOI, Tehran, Iran > It does not work that way and you should (CAN) NOT do that. > (At present you can add only ONE local orbital, so you cannot include 2p > and 3p and 4p > simultaneously.) > These states would be so sharp, that you would miss them in a DOS plot > anyway. > > You can get their energy from the scf file and eventually plot them as > delta-function peak in a DOS-plot, > although the E-range is so big, that you do not see any details in the > valence region. > > The error from lstart is most likely because you have changed the inst > file manually (and in a wrong way). > > > Am 07.12.2011 16:26, schrieb yavar Taghipour Azar: >> Dear Wien2k Users, >> As I understand, the energy cut-off speci?ed in lstart duringinit_lapw >> (usually -6.0 Ry) de?nes the separation into core andvalence states. In >> my work, by taking a smaller size muffin-tinsphere, I want to move some >> core electrons to valence region and seetheir contribution in density of >> states. To be consistent, I have todecrease the default value (-6.0 Ry) >> to a lower point. But, when I usethe energy cutoff smaller than -10Ry I >> get the following error messageafter execution of x_lstart: >> ?command ****/lstart lstart.def failed? >> also I have changed my case.inst file to include core orbitals andhave >> used larger energy windows in case.in1_st and case.in2_st, butthe >> resulting outputs remained unchanged.To be more specific, my case is Ti. >> The code considers 3s,3p,3d,4s asvalence states and 1s,2s,2p as core >> states automatically. I would liketo add the 2s and 2p into the default >> valence states and for thispurpose I wonder if I have to use a cut-off >> energy as low as -38Ry.Any suggestions to manage the problem is highly >> appreciated. >> Best regards,Yavar Taghipour,Physics Group, AEOI, Tehran, >> Iran._______________________________________________Wien mailing >> listWien at zeus.theochem.tuwien.ac.athttp://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/ > -------------------------------------------------------------------------- > > _______________________________________________ > 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/20111211/e9a5e234/attachment.htm>