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forum:data:2024:calculationrestrictions_for_3d-tm_systems [2024/10/09 04:59] – Created from the form at forum:start Saki IMADAforum:data:2024:calculationrestrictions_for_3d-tm_systems [2024/10/09 06:58] (current) – Maurits W. Haverkort
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 It was for a 4f (Ce) system. In your answer, It was for a 4f (Ce) system. In your answer,
  
 +<code>
  NConfigurations = 3  NConfigurations = 3
  CalculationRestrictions = {NF, NB, {'0000000000 00000000000000 11111111111111', 14 - (NConfigurations - 1), 14}}  CalculationRestrictions = {NF, NB, {'0000000000 00000000000000 11111111111111', 14 - (NConfigurations - 1), 14}}
 +</code>
  
 My question: do I need to define the CalculationRestrictions for both 3d-TM and ligand in the case of a 3d-TM system? My question: do I need to define the CalculationRestrictions for both 3d-TM and ligand in the case of a 3d-TM system?
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 For NiO in the input file '02_XAS_L23.Quanty', the "StartRestrictions"  has two {} sets as follows, For NiO in the input file '02_XAS_L23.Quanty', the "StartRestrictions"  has two {} sets as follows,
  
 +<code>
  StartRestrictions = {NF, NB, {"000000 1111111111 0000000000",8,8}, {"111111 0000000000 1111111111",16,16}}  StartRestrictions = {NF, NB, {"000000 1111111111 0000000000",8,8}, {"111111 0000000000 1111111111",16,16}}
 +</code>
  
 I would like to know if I need to set the "CalculationRestrictions" on each {}.  I would like to know if I need to set the "CalculationRestrictions" on each {}. 

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