Dear PW members, I have gone through the tutorials of LDA+U available online (mainly of Matteo Cococcioni and also his PRB 2005 paper). I am interested in calculating the U for the system SrVO3 and others. If I correctly follow the tutorial on NiO, to calculate U, I need calculate the scf with 2*2*2 supercell (and with 4*4*4 etc. till U convergence) by keeping Ni at the origin once and by keeping O at the origin next. If I follow the above and consider the 2*2*2 supercell then the number of atoms in my system will be 40.
But, I am guessing (I may be wrong) that supercell is considered because of the AFM nature of NiO ground state. So, can someone please clarify whether considering supercell is required for non-magnetic/Ferro-magnetic systems also or not? Thanking you for your support, Sincerely, Sharma. ******************************************************** *Chaitanya Sharma,* *Prof. Pati'*s group, Chemistry and Physics Materials unit, JNCASR, BANGLORE, Lab:: (080-2208) 2581, 2809 https://sites.google.com/site/sharmasrkcyamijala/ *********************************************************
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