Hello, I'm confusing, I need to do some convergence test, but I don't know if I need primitive or one unit cell and how to select it.
I'm using this structure http://www.crystallography.net/cod/1513984.html I extracted the crystallographic translation. The cell formula units are 8, has 56 atoms. See ATOMIC_POSITIONS bellow. One unit cell of LiMn2O4 (spinel) has 7 atoms. I have the following questions: *Do I need to put 7 atoms in the primitive cell or how many?How can I select the atoms position for primitive or one unit cell?* ATOMIC_POSITIONS alat Li 0.125000000 0.125000000 0.125000000 Li -0.125000000 0.875000000 0.875000000 Li 0.875000000 -0.125000000 0.875000000 Li 0.875000000 0.875000000 -0.125000000 Li -0.125000000 -0.125000000 -0.125000000 Li -0.125000000 0.375000000 0.375000000 Li 0.375000000 0.875000000 0.375000000 Li 0.875000000 0.375000000 0.375000000 Mn 0.500000000 0.500000000 0.500000000 Mn -0.500000000 1.250000000 1.250000000 Mn 1.250000000 -0.500000000 1.250000000 Mn 1.250000000 1.250000000 -0.500000000 Mn -0.500000000 -0.500000000 -0.500000000 Mn 0.500000000 -0.250000000 -0.250000000 Mn -0.250000000 0.500000000 -0.250000000 Mn -0.250000000 -0.250000000 0.500000000 Mn -0.500000000 0.750000000 0.750000000 Mn 0.000000000 1.250000000 0.750000000 Mn 0.000000000 0.750000000 1.250000000 Mn 1.250000000 0.000000000 0.750000000 Mn 0.750000000 -0.500000000 0.750000000 Mn 0.750000000 0.000000000 1.250000000 Mn 1.250000000 0.750000000 0.000000000 Mn 0.750000000 1.250000000 0.000000000 O -0.262700000 1.012700000 1.012700000 O 1.012700000 -0.262700000 1.012700000 O 1.012700000 1.012700000 -0.262700000 O -0.262700000 -0.262700000 -0.262700000 O 0.262700000 -0.012700000 -0.012700000 O -0.012700000 0.262700000 -0.012700000 O -0.012700000 -0.012700000 0.262700000 O 0.262700000 0.262700000 0.262700000 O -0.262700000 0.512700000 0.512700000 O 0.237300000 1.012700000 0.512700000 O 0.237300000 0.512700000 1.012700000 O 1.012700000 0.237300000 0.512700000 O 0.512700000 -0.262700000 0.512700000 O 0.512700000 0.237300000 1.012700000 O 1.012700000 0.512700000 0.237300000 O 0.512700000 1.012700000 0.237300000 O 0.512700000 0.512700000 -0.262700000 O -0.262700000 0.237300000 0.237300000 O 0.237300000 -0.262700000 0.237300000 O 0.237300000 0.237300000 -0.262700000 O 0.262700000 0.487300000 0.487300000 O 0.762700000 -0.012700000 0.487300000 O 0.762700000 0.487300000 -0.012700000 O -0.012700000 0.762700000 0.487300000 O 0.487300000 0.262700000 0.487300000 O 0.487300000 0.762700000 -0.012700000 O -0.012700000 0.487300000 0.762700000 O 0.487300000 -0.012700000 0.762700000 O 0.487300000 0.487300000 0.262700000 O 0.262700000 0.762700000 0.762700000 O 0.762700000 0.262700000 0.762700000 O 0.762700000 0.762700000 0.262700000 -- Máximo Ramírez Physics Degree Universidad Autónoma de Santo Domingo
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