Search found 2 matches
- Thu Jun 25, 2020 8:50 pm
- Forum: Ground state
- Topic: Calculation of energy for NaFeO2 (triclinic setting)
- Replies: 2
- Views: 3379
Re: Calculation of energy for NaFeO2 (triclinic setting)
Are you have ideas?
- Sat Feb 06, 2016 7:40 pm
- Forum: Ground state
- Topic: Calculation of energy for NaFeO2 (triclinic setting)
- Replies: 2
- Views: 3379
Calculation of energy for NaFeO2 (triclinic setting)
A real system of alpha-NaFeO2 (a_NaFeO2.cif), was described as triclinic (t_NaFeO2.cif) in order to get via molecular dynamics calculations the most preferable with respect of the energy structure (it is assumed, it should be a_NaFeO2.cif). The question is: how exactly the input file has to be built...