Re: [Wien] Super cell reg-LiMn2O4
I forget how to multiply... It is "formula units" that should be taken into account and not primitive cells With x=0.0125=1/16 would require a supercell of 8 (=2x2x2), that is 8 primitive cells, 16 formula units = 112 atoms With x=0.01 = 1/100 => 100 formula units => 100*7 =700 atoms This could be done, but it requires a lot of computer time So, if you do it with a 2x2x2 supercell you would have an approximation, but not a bad one. LiMn1-x NdxO4 With x=0.125=1/8 would require a supercell of 8 (=2x2x2), that is 8 primitive cells, 16 formula units = 112 atoms With x=0.01 = 1/100 = **1,200** => 1,400 atoms LiMn1.99Nd0.01O4 This would require a supercell of 100 size, which would be very difficult to calculate due to its large size. A larger doping would require a smaller supercell At present we are working on LiMn2O4 spinel Fd-3m. Is it possible to run LiMn1.99Nd0.01O4 if so guide us in finding the order of super cell. Thanks Sundare ___ 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] Super cell reg-LiMn2O4
LiMn1-x NdxO4 With x=0.125=1/8 would require a supercell of 8 (=2x2x2), that is 8 primitive cells, 16 formula units = 112 atoms With x=0.01 = 1/100 = **1,200** => 1,400 atoms LiMn1.99Nd0.01O4 This would require a supercell of 100 size, which would be very difficult to calculate due to its large size. A larger doping would require a smaller supercell At present we are working on LiMn2O4 spinel Fd-3m. Is it possible to run LiMn1.99Nd0.01O4 if so guide us in finding the order of super cell. Thanks Sundare ___ 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] Super cell reg-LiMn2O4
LiMn1-x NdxO4 With x=0.125=1/8 would require a supercell of 8 (=2x2x2), that is 8 primitive cells, 16 formula units = 112 atoms With x=0.01 = 1/100 = 1,200 atoms LiMn1.99Nd0.01O4 This would require a supercell of 100 size, which would be very difficult to calculate due to its large size. A larger doping would require a smaller supercell At present we are working on LiMn2O4 spinel Fd-3m. Is it possible to run LiMn1.99Nd0.01O4 if so guide us in finding the order of super cell. Thanks Sundare ___ 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] Super cell reg-LiMn2O4
LiMn1.99Nd0.01O4 This would require a supercell of 100 size, which would be very difficult to calculate due to its large size. A larger doping would require a smaller supercell At present we are working on LiMn2O4 spinel Fd-3m. Is it possible to run LiMn1.99Nd0.01O4 if so guide us in finding the order of super cell. Thanks Sundare ___ 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] Super cell reg-LiMn2O4
Dear Professor At present we are working on LiMn2O4 spinel Fd-3m. Is it possible to run LiMn1.99Nd0.01O4 if so guide us in finding the order of super cell. Thanks Sundare ___ 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
