Dear Prof. Blaha, I was trying to simulate the voltage for the reaction LiCrTiO4 to Li2CrTiO4. I did GGA+U (with U for both Cr & Ti). However, I did not achieve the desired voltage. The voltage is coming out to be ~1 V using GGA+U while the experimental value is 1.4-1.5 V. In this regard what is your advice?
I am also curious to know why you advised that this is not a B3LYP problem? Looking forward to your esteemed suggestions. with regards On Sat, 20 Mar 2021 at 22:19, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > I checked the files you sent in the large emails. > > This is NOT a B3LYB calculation (I was curious anyway because of the > large cell) > > The scf1up file shows; > > LDA+U potential added for atom type 9 L= 2 spin up > and all other TM atoms. > > So what are you really doing ?? > > Did you run a normal GGA calculation first ?? > > Am 20.03.2021 um 12:20 schrieb shamik chakrabarti: > > Dear Wien2k users, > > I am running a simulation on a compound (str file attached) with B3LYP. It > shows error (as given below) at the 2nd cycle of the iteration > 'SELECT' - no energy limits found for atom 10 L= 0 > > 'SELECT' - E-bottom -1.47145 E-top -200.00000 > > I am attaching the struct file herewith this mail. > > Looking forward to your reply. > > with regards > -- > > > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > > _______________________________________________ > Wien mailing > listw...@zeus.theochem.tuwien.ac.athttp://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: +43-158801165300 > Email: peter.bl...@tuwien.ac.at > WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.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
_______________________________________________ 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