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forum:data:2016:wrong_missing_ground_state [2016/11/02 06:33] – Created from the form at forum:start Hebatalla Elnaggarforum:data:2016:wrong_missing_ground_state [2016/11/02 13:34] (current) – Maurits W. Haverkort
Line 7: Line 7:
 Operating system: All Operating system: All
  
-Version: Linux Jun 27 2016   +Version:  
-        Windows Jun 27 2016 +  * Linux Jun 27 2016   
-        Mac Jun 28 2016 +  * Windows Jun 27 2016 
 +  * Mac Jun 28 2016 
  
 Error: Missing (ground) state. The calculation doesn't find the correct ground state if we calculate the EigenSystem() with small number of Npsi.  Error: Missing (ground) state. The calculation doesn't find the correct ground state if we calculate the EigenSystem() with small number of Npsi. 
  
-Calculation: d6, Ligand field close to high-low spin transition+Calculation: d<sup>6</sup>, Ligand field close to high-low spin transition
  
 Output: Output:
-***************** 
-Npsi=1 
  
 +
 +Npsi=1
 +<file Quanty_Output SingleState.out>
 Start of BlockGroundState. Converge 1 states to an energy with relative variance smaller than  1.490116119384766E-06 Start of BlockGroundState. Converge 1 states to an energy with relative variance smaller than  1.490116119384766E-06
  
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   <E>    <S^2>    <L^2>    <J^2>    <Sz>     <Lz>     <Np>      <Nd>     <NL>   <E>    <S^2>    <L^2>    <J^2>    <Sz>     <Lz>     <Np>      <Nd>     <NL>
 -8.2124   2.9309  14.8408  20.3187  -0.0000  -0.0000   6.0000   6.6093   9.3907 -8.2124   2.9309  14.8408  20.3187  -0.0000  -0.0000   6.0000   6.6093   9.3907
-*****************+</file>
  
 +Npsi=5
 +<file Quanty_Output FiveStates.out>
 Start of BlockGroundState. Converge 5 states to an energy with relative variance smaller than  1.490116119384766E-06 Start of BlockGroundState. Converge 5 states to an energy with relative variance smaller than  1.490116119384766E-06
  
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  -8.2075   2.7520  15.3105  19.1875   0.0000  -0.0000   6.0000   6.6172   9.3828  -8.2075   2.7520  15.3105  19.1875   0.0000  -0.0000   6.0000   6.6172   9.3828
  -8.2075   2.7519  15.3104  19.1879   0.4583   0.0858   6.0000   6.6172   9.3828  -8.2075   2.7519  15.3104  19.1879   0.4583   0.0858   6.0000   6.6172   9.3828
 +</file>
  
 Script: Script:
 (adapted from Crispy) (adapted from Crispy)
 +<code Quanty d6Groundstate.Quanty>
 -------------------------------------------------------------------------------- --------------------------------------------------------------------------------
 -- Define the number of electrons, shells, etc. -- Define the number of electrons, shells, etc.
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  io.write('\n')  io.write('\n')
 end end
 +</code>
 +
 </WRAP> </WRAP>
  
 ~~DISCUSSION|Answers~~ ~~DISCUSSION|Answers~~
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