# # Keywords: # fit conp relax # # Options: # title Buckingham potential fitting to NiO (bunsenite) lattice parameters : https://journals.aps.org/prb/pdf/10.1103/PhysRevB.61.14984 dielectric constants : https://academic.oup.com/mnras/article/345/1/16/984419 phonon frequencies : https://iopscience.iop.org/article/10.1088/0022-3719/8/23/009/meta elastic constants : https://asa.scitation.org/doi/10.1121/1.1913005 : https://iopscience.iop.org/article/10.1088/0256-307X/8/3/012/meta end cell 4.18030000 4.18030000 4.18030000 90.00000000 90.00000000 90.00000000 fractional 1 Ni core 0.000000000 0.000000000 0.000000000 2.0000000 1.0000 0.000000 O core 0.500000000 0.500000000 0.500000000 0.8690200 1.0000 0.000000 O shel 0.500000000 0.500000000 0.500000000 -2.8690199 1.0000 0.000000 space 225 observables hfdlc 1 1 5.61000 0.10000000 sdlc 1 1 11.90000 11.0000000 frequency 1 0.0000 1 10000.00 frequency 2 0.0000 1 10000.00 frequency 3 0.0000 1 10000.00 frequency 4 386.9000 1 0.000020 frequency 5 386.9000 1 0.000020 frequency 6 577.0000 1 0.000008 frequency 1 181.0000 2 0.000200 frequency 2 181.0000 2 0.000200 frequency 3 275.0000 2 0.000070 frequency 4 430.3000 2 0.000020 frequency 5 430.3000 2 0.000020 frequency 6 477.0000 2 0.000010 frequency 1 203.0000 3 0.000300 frequency 2 203.0000 3 0.000300 frequency 3 332.0000 3 0.000050 frequency 4 337.0000 3 0.000020 frequency 5 337.0000 3 0.000020 frequency 6 544.0000 3 0.000009 end kpoints 3 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 0.5000 0.5000 0.5000 gamma_direction_of_approach 1.00000 0.00000 0.00000 species 3 Ni core 2.000000 O core 0.869020 O shel -2.869020 buck O shel Ni core 641.200 0.337200 0.0000000 0.00 10.00 1 1 0 buck O shel O shel 22764.000 0.149000 27.880000 0.00 12.00 0 0 0 spring O 47.507696 1 #O 74.92 1 default_weight cell_angle 10000.00000000 default_weight cell_length 10000.00000000 default_weight frac 10000.00000000 #dump every 1 NiO.grs eigvector_type original unphased