Re: [Wien] cohesive energy

Thank you Prof. Blaha, Your explanation makes sense. Of course an alternative method to calculate formation and cohesive energies would be to combine experimental data with DFT energies, such as the method described in Phys. Rev. B 85, 115104 (2012). This way one would avoid calculations of

Re: [Wien] cohesive energy

I would answer it differently: No, it does not really make sense to use LDA+U for an atom; but there are not many other chances to calculate formation or cohesive energies. For such quantities one MUST do all calculations with exactly the same calculational parameters and of course also

Re: [Wien] cohesive energy

Does it make sense to perform LDA+U/GGA+U calculation on free, isolated atom? On Thu, May 12, 2016 at 11:47 AM, Laurence Marks wrote: > 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

Re: [Wien] cohesive energy

Yes On Fri, May 13, 2016 at 12:42 PM, Zsolt Rak wrote: > Does it make sense to perform LDA+U/GGA+U calculation on free, isolated > atom? > > On Thu, May 12, 2016 at 11:47 AM, Laurence Marks > wrote: > >> To obtain reasonable results you have to

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

Re: [Wien] cohesive-energy

Hi, Yes you can choose P instead of F. Beside this, it is important to reduce the symmetry (e.g., from cubic to orthorhombic) for atoms with an open shell (most free atoms are magnetic) in order to reach the proper electronic ground state. I attached the struct file (P) that I used for a free Na

Re: [Wien] cohesive-energy

Orthorhombic means that the lattice constants a, b and c are not equal. P means primitive, which is one of the lattice types (see Table 4.4 in users's guide). The unit cell for Na has orthorhombic symmetry and is of lattice type P. The wave function of the electronic state with the lowest total

Re: [Wien] cohesive-energy

​Thank you dear Tran. It was completely helpful.But what is the role of symmetry in calculating cohesive energy as you said reduce cubic to orthorhombic for open shell atoms.Also for Na which is open sell, you use P instead of orthorhombic. ___ Wien