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

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

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

[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

Re: [Wien] Regarding Band structure error

The error says: end of file of /home/arvind/arvind.in1c You should NEVER do calculations in your home-directory. When you make a new session in w2web, you MUST always also create a directory and change into it. When you create the next new session and you use again your home-directory,