Re: [Wien] Query regarding settings of Rmt*Kmax
Thank you Sir. I got it! I should put 4.98 for LiAB2. On Mon, 11 Mar 2024 at 19:21, Peter Blaha wrote: > Putting RKmax=5 is almost right. Actually you should even put it > accurately to 2 digits after the comma. > > Am 11.03.2024 um 14:15 schrieb shamik chakrabarti: > > Dear Wien2k users, > > > > I am trying to calculate lithiation voltage > > of AB2 compound. For that I have two optimized structures of AB2 & > > LiAB2. Now, the minimum Rmt at AB2 is 1.8 & hence if I put Rmt*Kmax=7, > > it would give Kmax 3.89. Again, the minimum Rmt of Li in LiAB2 is 1.28. > > Hence, with Rmt*Kmax=7 this would give Kmax 5.46, a huge mismatch with > > AB2. However, if I put Rmt*Kmax=5 I will get comparative Kmax 3.91. > > > > Hence, my query, is it proper that I use Rmt*Kmax 7 for AB2 while use > > Rmt*Kmax 5 or LiAB2 for simulating lithiation voltage? > > > > Eagerly waiting for a response, > > > > 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 > > 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 > Email: peter.bl...@tuwien.ac.atWIEN2k: 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 ___ 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
Re: [Wien] Query regarding settings of Rmt*Kmax
Putting RKmax=5 is almost right. Actually you should even put it accurately to 2 digits after the comma. Am 11.03.2024 um 14:15 schrieb shamik chakrabarti: Dear Wien2k users, I am trying to calculate lithiation voltage of AB2 compound. For that I have two optimized structures of AB2 & LiAB2. Now, the minimum Rmt at AB2 is 1.8 & hence if I put Rmt*Kmax=7, it would give Kmax 3.89. Again, the minimum Rmt of Li in LiAB2 is 1.28. Hence, with Rmt*Kmax=7 this would give Kmax 5.46, a huge mismatch with AB2. However, if I put Rmt*Kmax=5 I will get comparative Kmax 3.91. Hence, my query, is it proper that I use Rmt*Kmax 7 for AB2 while use Rmt*Kmax 5 or LiAB2 for simulating lithiation voltage? Eagerly waiting for a response, 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 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 Email: peter.bl...@tuwien.ac.atWIEN2k: 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
[Wien] Query regarding settings of Rmt*Kmax
Dear Wien2k users, I am trying to calculate lithiation voltage of AB2 compound. For that I have two optimized structures of AB2 & LiAB2. Now, the minimum Rmt at AB2 is 1.8 & hence if I put Rmt*Kmax=7, it would give Kmax 3.89. Again, the minimum Rmt of Li in LiAB2 is 1.28. Hence, with Rmt*Kmax=7 this would give Kmax 5.46, a huge mismatch with AB2. However, if I put Rmt*Kmax=5 I will get comparative Kmax 3.91. Hence, my query, is it proper that I use Rmt*Kmax 7 for AB2 while use Rmt*Kmax 5 or LiAB2 for simulating lithiation voltage? Eagerly waiting for a response, 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 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
