Re: [Wien] spin configuration for charge state

Did you do a structure optimization (runsp -min ) ??? This is probably mandatory ! > Total energy is 516 meV greater than the previous case. You mean more negative (or the absolute value is "greater") ? We usually say the total energy of a more stable configuration is more negative The

Re: [Wien] spin configuration for charge state

The first BVS number is for the lattice you used, the second is an approximate estimate for an expanded lattice with the typical PBE expansion. You can/should put into a file ".latcalib" (note the "." at the front) the linear expansion/contraction for the DFT optimized volume. The numbers you

Re: [Wien] cohesive energy

To obtain reasonable results you have to be fully consistent with everything, e.g. RMT, RKMAX, U's etc. On Thu, May 12, 2016 at 10:37 AM, Zsolt Rak wrote: > ​​ > Dear users, > > I am calculating the cohesive energy of a series of transition metal (TM) > oxides and I have

[Wien] cohesive energy

​​ Dear users, I am calculating the cohesive energy of a series of transition metal (TM) oxides and I have the following questions: because the energy of the TMO is calculated within the LDA+U framework should I use the same LDA+U for the free atoms? Does it make sense to subtract LDA+U/GGA+U

Re: [Wien] spin configuration for charge state

Dear Prof. Peter and Laurence, I am really thankful for your valuable suggestions. *Prof. Laurence::* These are the bond-valence sums, I am getting Atom 1 equiv 1 Sr Bond-Valence Sum 2.402.58 Atom 2 equiv 1 Co Bond-Valence Sum 3.033.20 Atom 3 equiv 1 O