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

[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] 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

[Wien] cohesive-energy

​Dear users. I am trying to calculate cohesive energy. As it is mentioned in FAQ, we must create FCC supercell and also use identical RKmax and RMT. Now i have two question? 1- Can i choose Cubic (P) supercell instead of FCC. In other words, is there any reason for that choosing? 2- what is

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

[Wien] cohesive energy of Zirconium

Dear Sir i didn't get the method how to calculate the atomic density with LAPW please give me some detail I am very new in this field. I tried it from last month. thanks -- Mayank kumar gupta

[Wien] cohesive energy calculation

I am new user . I am trying to find the energy of Zr(hcp) metal when lattice parameter are too long more than 10A but for such big lattice constant scf cycle is not running and showed an error message in lapw0. Is it installation problem while it is running for real lattice parameter. For

[Wien] cohesive energy calculation

Hi I am new user . I am trying to find the energy of Zr(hcp) metal when lattice parameter are too long more than 10A but for such big lattice constant scf cycle is not running and showed an error message in lapw0. Is it installation problem while it is running for real lattice parameter. --

[Wien] Cohesive energy in Wien2k

I wish to calculate cohesive energy of CsCl using FP-LAPW. Can you please guide me about the file which consist it. See http://www.wien2k.at/reg_user/faq/cohesive.html Stefaan Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm