Dear Prof. Blaha, Thank you for your advice, Sir. It's working after reducing ecut to -9 Ry.
With regards, On Sun, 26 Sept 2021 at 17:11, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > If it cannot find the Fe 3p semicore states in a reasonable energy > range, this means that the problem was already in the first iteration, > or in fact during initialization. > I'd guess your 2nd atom lost all 3d electrons in the first cycle because > of wrong P states. > > Am 26.09.2021 um 09:47 schrieb shamik chakrabarti: > > Dear Prof. Blaha, > > The error has appeared for atom no. 2 which is > > Fe & not P. Rmt of Fe was kept to 1.99. Should I reduce Ecut to solve > > the issue? > > > > with regards, > > > > > > On Sun, 26 Sept 2021 at 12:51, Peter Blaha <pbl...@theochem.tuwien.ac.at > > <mailto:pbl...@theochem.tuwien.ac.at>> wrote: > > > > This comes most likely from core leakage. During init_lapw you have > to > > reduce -ecut XXX untile the P core states do not leak out anymore. > > > > Am 25.09.2021 um 14:09 schrieb shamik chakrabarti: > > > Dear Wien2k users, > > > > > > I was trying to simulate the optimized structure > of > > > LiFePO4. However, at the second cycle the error appeared as; > > > > > > 'SELECT' - no energy limits found for atom 2 L= 1 > > > 'SELECT' - E-bottom -0.73912 E-top -200.00000 > > > > > > I have attached the struct file herewith this mail for your > > consideration. > > > > > > Any response will be eagerly awaited. > > > > > > with regards, > > > -- > > > Dr. Shamik Chakrabarti > > > Research Fellow > > > Department of Physics > > > Indian Institute of Technology Patna > > > Bihta-801103 > > > Patna > > > Bihar, India > > > > > > _______________________________________________ > > > Wien mailing list > > > Wien@zeus.theochem.tuwien.ac.at > > <mailto:Wien@zeus.theochem.tuwien.ac.at> > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > > > SEARCH the MAILING-LIST at: > > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > < > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> > > > > > > > -- > > > -------------------------------------------------------------------------- > > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > > Email: bl...@theochem.tuwien.ac.at > > <mailto:bl...@theochem.tuwien.ac.at> WIEN2k: http://www.wien2k.at > > <http://www.wien2k.at> > > WWW: http://www.imc.tuwien.ac.at <http://www.imc.tuwien.ac.at> > > > ------------------------------------------------------------------------- > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at <mailto: > Wien@zeus.theochem.tuwien.ac.at> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > > SEARCH the MAILING-LIST at: > > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > < > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> > > > > > > > > -- > > Dr. Shamik Chakrabarti > > Research Fellow > > Department of Physics > > Indian Institute of Technology Patna > > Bihta-801103 > > Patna > > Bihar, India > > > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > -- > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at > ------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
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