&CONTROL calculation = 'scf', restart_mode = 'from_scratch', prefix = 'NMC', outdir = './out/', pseudo_dir = './', tstress = .true., ! Calculate and print stress tprnfor = .true., ! Print forces / &SYSTEM ibrav = 0, nat = 108, ! Number of atoms for a 3x3x3 supercell ntyp = 5, ecutwfc = 10, ecutrho = 100, occupations = 'smearing', smearing = 'mv', degauss = 0.01, / &HUBBARD species = 'Mn', ! Name of the species (same as in ATOMIC_SPECIES) l = 2, ! d-orbital correction (2 = d orbital) U = 4.2 ! Hubbard U value (eV) / &ELECTRONS conv_thr = 1.0d-8, mixing_beta = 0.7, / &IONS ion_dynamics = 'verlet', ! Velocity Verlet integration tempw = 300.0, ! Target temperature in Kelvin pot_extrapolation = 'second_order', wfc_extrapolation = 'second_order', / ATOMIC_SPECIES Li 6.94 Li.pbe-n-kjpaw_psl.1.0.0.UPF Ni 58.6934 Ni.pbe-spn-kjpaw_psl.1.0.0.UPF Mn 54.938 Mn.pbe-spn-kjpaw_psl.1.0.0.UPF Co 58.9332 Co.pbe-spn-kjpaw_psl.1.0.0.UPF O 15.9994 O.pbe-n-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS (angstrom) Li 0.00000 0.00000 0.00000 Li 1.40563 0.81154 4.63649 Li 0.00000 1.62308 9.27297 Ni 0.00000 1.62308 2.31824 Mn 1.40563 2.43462 6.95473 Co 1.40563 0.81154 11.59121 O 1.40563 2.43462 3.33836 O 1.40563 0.81154 1.29812 O 1.40563 0.81154 7.97485 O 0.00000 1.62308 5.93461 O 0.00000 1.62308 12.61134 O 1.40563 2.43462 10.57109 Li -1.40563 2.43462 0.00000 Li 0.00000 3.24616 4.63649 Li -1.40563 4.05770 9.27297 Ni -1.40563 4.05770 2.31824 Mn 0.00000 4.86924 6.95473 Co 0.00000 3.24616 11.59121 O 0.00000 4.86924 3.33836 O 0.00000 3.24616 1.29812 O 0.00000 3.24616 7.97485 O -1.40563 4.05770 5.93461 O -1.40563 4.05770 12.61134 O 0.00000 4.86924 10.57109 Li -2.81126 4.86924 0.00000 Li -1.40563 5.68078 4.63649 Li -2.81126 6.49232 9.27297 Ni -2.81126 6.49232 2.31824 Mn -1.40563 7.30386 6.95473 Co -1.40563 5.68078 11.59121 O -1.40563 7.30386 3.33836 O -1.40563 5.68078 1.29812 O -1.40563 5.68078 7.97485 O -2.81126 6.49232 5.93461 O -2.81126 6.49232 12.61134 O -1.40563 7.30386 10.57109 Li 2.81126 0.00000 0.00000 Li 4.21689 0.81154 4.63649 Li 2.81126 1.62308 9.27297 Ni 2.81126 1.62308 2.31824 Mn 4.21689 2.43462 6.95473 Co 4.21689 0.81154 11.59121 O 4.21689 2.43462 3.33836 O 4.21689 0.81154 1.29812 O 4.21689 0.81154 7.97485 O 2.81126 1.62308 5.93461 O 2.81126 1.62308 12.61134 O 4.21689 2.43462 10.57109 Li 1.40563 2.43462 0.00000 Li 2.81126 3.24616 4.63649 Li 1.40563 4.05770 9.27297 Ni 1.40563 4.05770 2.31824 Mn 2.81126 4.86924 6.95473 Co 2.81126 3.24616 11.59121 O 2.81126 4.86924 3.33836 O 2.81126 3.24616 1.29812 O 2.81126 3.24616 7.97485 O 1.40563 4.05770 5.93461 O 1.40563 4.05770 12.61134 O 2.81126 4.86924 10.57109 Li 0.00000 4.86924 0.00000 Li 1.40563 5.68078 4.63649 Li 0.00000 6.49232 9.27297 Ni 0.00000 6.49232 2.31824 Mn 1.40563 7.30386 6.95473 Co 1.40563 5.68078 11.59121 O 1.40563 7.30386 3.33836 O 1.40563 5.68078 1.29812 O 1.40563 5.68078 7.97485 O 0.00000 6.49232 5.93461 O 0.00000 6.49232 12.61134 O 1.40563 7.30386 10.57109 Li 5.62251 0.00000 0.00000 Li 7.02814 0.81154 4.63649 Li 5.62251 1.62308 9.27297 Ni 5.62251 1.62308 2.31824 Mn 7.02814 2.43462 6.95473 Co 7.02814 0.81154 11.59121 O 7.02814 2.43462 3.33836 O 7.02814 0.81154 1.29812 O 7.02814 0.81154 7.97485 O 5.62251 1.62308 5.93461 O 5.62251 1.62308 12.61134 O 7.02814 2.43462 10.57109 Li 4.21689 2.43462 0.00000 Li 5.62252 3.24616 4.63649 Li 4.21689 4.05770 9.27297 Ni 4.21689 4.05770 2.31824 Mn 5.62251 4.86924 6.95473 Co 5.62252 3.24616 11.59121 O 5.62251 4.86924 3.33836 O 5.62252 3.24616 1.29812 O 5.62252 3.24616 7.97485 O 4.21689 4.05770 5.93461 O 4.21689 4.05770 12.61134 O 5.62251 4.86924 10.57109 Li 2.81126 4.86924 0.00000 Li 4.21689 5.68078 4.63649 Li 2.81126 6.49232 9.27297 Ni 2.81126 6.49232 2.31824 Mn 4.21689 7.30386 6.95473 Co 4.21689 5.68078 11.59121 O 4.21689 7.30386 3.33836 O 4.21689 5.68078 1.29812 O 4.21689 5.68078 7.97485 O 2.81126 6.49232 5.93461 O 2.81126 6.49232 12.61134 O 4.21689 7.30386 10.57109 K_POINTS automatic 1 1 1 0 0 0 CELL_PARAMETERS (angstrom) 8.43377 0.00000 0.00000 -4.21689 7.30386 0.00000 0.00000 0.00000 13.90946 ! Updated for the 3x3x1 supercell