I just started working in my master thesis with SPR-KKR and I need to get the XC-coupling constants J_ij [eV]. I would like to create a script where I could get out each value of DR, J_ij [Ry] and J_ij [eV]. My main problem is that those strings repeat, they appear always above a new value. Below, I leave a small example how the output file is, although the full output file example is attached.
******************************************************************************* <XCPLJIJ> XC-coupling constants J_ij ******************************************************************************* IQ = 1 IT = 1 JQ = 2 JT = 2 ->Q = ( 0.289, 0.500, 0.403) ->Q = ( 0.577, 1.000, -0.403) ITAUIJ ITAUJI N1 N2 N3 DRX DRY DRZ DR J_ij [Ry] J_ij [eV] 117 194 0 -1 0 0.289 -0.500 -0.806 0.992 0.001122 0.015261 IQ = 1 IT = 1 JQ = 2 JT = 2 ->Q = ( 0.289, 0.500, 0.403) ->Q = ( 0.577, 1.000, -0.403) ITAUIJ ITAUJI N1 N2 N3 DRX DRY DRZ DR J_ij [Ry] J_ij [eV] 101 210 -1 -1 0 -0.577 0.000 -0.806 0.992 0.001122 0.015261 IQ = 1 IT = 1 JQ = 2 JT = 2 ->Q = ( 0.289, 0.500, 0.403) ->Q = ( 0.577, 1.000, -0.403) ITAUIJ ITAUJI N1 N2 N3 DRX DRY DRZ DR J_ij [Ry] J_ij [eV] 121 190 0 0 0 0.289 0.500 -0.806 0.992 0.001122 0.015261
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