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forum:data:2020:stranger_things [2020/01/07 19:10] – Riccardo Piomboforum:data:2020:stranger_things [2020/01/07 20:21] (current) – Maurits W. Haverkort
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-====== STRANGER THINGS ======+====== Wrong (missing) ground state Part 2 ======
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 asked by [[mailto:riccardo.piombo@gmail.com|Riccardo Piombo]] (2020/01/07 18:57) asked by [[mailto:riccardo.piombo@gmail.com|Riccardo Piombo]] (2020/01/07 18:57)
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 <WRAP center box 100%> <WRAP center box 100%>
 Hi every one,  Hi every one, 
-I wrote a simple code to calculate the chemical potential for the addition and for the removal of a particle. The system under consideration is a planar D4h structure composed by a transition metal surrounded by 4 non metal ligands. The problem is the following: when computing the ground state of the N-1 system Quanty seems to output ciclycally three different value for the GS energy which differ from one another by 1.6 eV while for the N and N+1 case it doesn't change (as it must be!). Here is the code could someone copy and paste it on his pc and just run it too check this strange thing!?+I wrote a simple code to calculate the chemical potential for the addition and for the removal of a particle. The system under consideration is a planar D4h structure composed of a transition metal surrounded by 4 non-metal ligands. The problem is the following: when computing the ground state of the N-1 system Quanty seems to output cyclically three different value for the GS energy which differs by almost 1.6 eV in the extreme case while for the N and N+1 case it doesn't change (as it must be!). Here is the code could someone copy and paste it on his pc and just run it too check this strange thing!?
  
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 TdLb1g = 2.6     TdLb1g = 2.6    
  
--- Racah parameters [1]+-- Racah parameters 
 B = 0.09 B = 0.09
 C = 0.54 C = 0.54
  
 -- Slater-Koster integrals for monopole and  -- Slater-Koster integrals for monopole and 
--- multipole part of Coulomb interaction [2]+-- multipole part of Coulomb interaction 
 F2dd = 49.0*B + 7*C F2dd = 49.0*B + 7*C
 F4dd = 441.0*C/35.0 F4dd = 441.0*C/35.0
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 StartRestrictions1 = {NF, NB, {"1111111111 0000000000",n4d,n4d}, {"0000000000 1111111111",nL,nL}} StartRestrictions1 = {NF, NB, {"1111111111 0000000000",n4d,n4d}, {"0000000000 1111111111",nL,nL}}
 psiList_N = Eigensystem(H_tot, StartRestrictions1, Npsi_i) psiList_N = Eigensystem(H_tot, StartRestrictions1, Npsi_i)
---psiList_N = {psiList_N}+psiList_N = {psiList_N}
 print("Done") print("Done")
  
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 -- chemical potential μ- to remove a particle -- chemical potential μ- to remove a particle
 +-- ###########################################################
 +-- THE PROBLEM SEEMS TO BE HERE
 print("") print("")
 print("(N-1)-body states energies computation") print("(N-1)-body states energies computation")
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 print("μ- = ", remove_mu) print("μ- = ", remove_mu)
 print("") print("")
 +-- ###########################################################
  
 -- chemical potential μ+ to add a particle -- chemical potential μ+ to add a particle
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 </code> </code>
 +
 +P.S: after some simulations, the problem seems to appear only when n4d-1 is equal to 8
 +the GS energy becomes -15.628822671742, -14.433720341628 or -14.042673360744 
  
 </WRAP> </WRAP>

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