[Wien] Possible bug in recent version of nn?

Dear WIEN2k mailing list, While computing atomic energies using a large fcc cell (→ http://www.wien2k.at/reg_user/faq/cohesive_energies.html) with WIEN2k 21, I have encountered the following during the execution of the nn program:

Re: [Wien] Formation energy of impurity charge states

.b.barb...@gmail.com> wrote: > >> Thank you very much for your help! >> >> Best regards, >> Marcelo >> >> On 11 Apr 2019, at 16:16, SM Alay-e-Abbas wrote: >> >> --> Since I need to calculate the electrostatic potential, is following >> method

Re: [Wien] Formation energy of impurity charge states

t; - Set “cnorm” to VAL in case.in5 > - Use “x lapw5 -d” to create the file lapw5.def and then change the unit 9 > from “case.clmval” to “case.vtotal” > - Run lapw5 and get the values in case.rho > > Best regards, > Marcelo > > > On 4 Apr 2019, at 21:30, SM Alay-e-Abbas

Re: [Wien] Formation energy of impurity charge states

Hello Marcelo, You may do this by selecting an appropriate atom centered plane (with reasonable width) and then setting npy = 1 in case.in5 before running lapw5. See section 8.13.3 of the userguide for more details. Best Regards, Alay On Thu, Apr 4, 2019 at 5:40 PM Marcelo Barbosa wrote: >

Re: [Wien] O2 molecule continue (rmt issue)

Good to see more details added to the FAQ on cohesive/formation energies. I have two suggestions for the new FAQ on cohesive energies 1- Computing the atomic energies of atoms like N and P in an FCC cell is ok, however for O atom the high symmetry of the FCC cell results in 1/3 occupancies (for