CoulombF is one of Full | Ising : ["'Ising'", '# Full Coulomb repulsion'] ; Ising atom_arg= "qOCA=1" "Nmax=500" "J=0.7" "Eoca=1.0" "l=2" "CoulombF='Ising'" "cx=0.0" "mOCA=0.001" "Ex=[0.5, 0.5, 0.5]" "Ncentral=[7, 8, 9]" "OCA_G=False" "qatom=0" "n=[6, 7, 8, 9, 10]" "Ep=[3.0, 3.0, 3.0]" "HB2=True" "Eimp=[0.0, 0.55064081999999814, -0.51566396000001191, -0.51566396000001191, -0.84686390000000245]" Edc_old= [ 82.2 82.2 82.2 82.2 82.2] Sigind= [[1 0 0 0 0] [0 2 0 0 0] [0 0 3 0 0] [0 0 0 4 0] [0 0 0 0 5]] = 78.5801817166 DCs== fixn False nimp, TrSigmaG= 9.00746256946 350.44755266 Edc_old= [ 82.2 82.2 82.2 82.2 82.2] Sigind= [[1 0 0 0 0] [0 2 0 0 0] [0 0 3 0 0] [0 0 0 4 0] [0 0 0 0 5]] = 78.7194606327 DCs== fixn False nimp, TrSigmaG= 9.02186611297 351.565610811 Edc_old= [ 82.2 82.2 82.2 82.2 82.2] Sigind= [[1 0 0 0 0] [0 2 0 0 0] [0 0 3 0 0] [0 0 0 4 0] [0 0 0 0 5]] = 78.7687706581 DCs== fixn False nimp, TrSigmaG= 9.02866010592 352.000008085 Edc_old= [ 82.2 82.2 82.2 82.2 82.2] Sigind= [[1 0 0 0 0] [0 2 0 0 0] [0 0 3 0 0] [0 0 0 4 0] [0 0 0 0 5]] = 78.7814907739 DCs== fixn False nimp, TrSigmaG= 9.03153900874 352.078781295 Edc_old= [ 82.2 82.2 82.2 82.2 82.2] Sigind= [[1 0 0 0 0] [0 2 0 0 0] [0 0 3 0 0] [0 0 0 4 0] [0 0 0 0 5]] = 78.8094803977 DCs== fixn False nimp, TrSigmaG= 9.03292953467 352.36590163 Edc_old= [ 82.2 82.2 82.2 82.2 82.2] Sigind= [[1 0 0 0 0] [0 2 0 0 0] [0 0 3 0 0] [0 0 0 4 0] [0 0 0 0 5]] = 78.794992752 DCs== fixn False nimp, TrSigmaG= 9.03310040188 352.232619877 Edc_old= [ 82.2 82.2 82.2 82.2 82.2] Sigind= [[1 0 0 0 0] [0 2 0 0 0] [0 0 3 0 0] [0 0 0 4 0] [0 0 0 0 5]] = 78.8123925816 DCs== fixn False nimp, TrSigmaG= 9.03724950717 352.445506921 Edc_old= [ 82.2 82.2 82.2 82.2 82.2] Sigind= [[1 0 0 0 0] [0 2 0 0 0] [0 0 3 0 0] [0 0 0 4 0] [0 0 0 0 5]] = 78.7932498477 DCs== fixn False nimp, TrSigmaG= 9.03276935863 352.293348622 Edc_old= [ 82.2 82.2 82.2 82.2 82.2] Sigind= [[1 0 0 0 0] [0 2 0 0 0] [0 0 3 0 0] [0 0 0 4 0] [0 0 0 0 5]] = 78.8329222443 DCs== fixn False nimp, TrSigmaG= 9.03573271329 352.672836688 Edc_old= [ 82.2 82.2 82.2 82.2 82.2] Sigind= [[1 0 0 0 0] [0 2 0 0 0] [0 0 3 0 0] [0 0 0 4 0] [0 0 0 0 5]] = 78.775867556 DCs== fixn False nimp, TrSigmaG= 9.03097269952 352.035107518 Edc_old= [ 82.2 82.2 82.2 82.2 82.2] Sigind= [[1 0 0 0 0] [0 2 0 0 0] [0 0 3 0 0] [0 0 0 4 0] [0 0 0 0 5]] = 78.7770010222 DCs== fixn False nimp, TrSigmaG= 9.03038652585 351.9977487 Edc_old= [ 82.2 82.2 82.2 82.2 82.2] Sigind= [[1 0 0 0 0] [0 2 0 0 0] [0 0 3 0 0] [0 0 0 4 0] [0 0 0 0 5]] = 78.7694892045 DCs== fixn False nimp, TrSigmaG= 9.03097616218 351.901717807 Edc_old= [ 82.2 82.2 82.2 82.2 82.2] Sigind= [[1 0 0 0 0] [0 2 0 0 0] [0 0 3 0 0] [0 0 0 4 0] [0 0 0 0 5]] = 78.7732006019 DCs== fixn False nimp, TrSigmaG= 9.02943405578 351.935204648 Edc_old= [ 82.2 82.2 82.2 82.2 82.2] Sigind= [[1 0 0 0 0] [0 2 0 0 0] [0 0 3 0 0] [0 0 0 4 0] [0 0 0 0 5]] = 78.7700631319 DCs== fixn False nimp, TrSigmaG= 9.03259262237 351.900855073 Edc_old= [ 82.2 82.2 82.2 82.2 82.2] Sigind= [[1 0 0 0 0] [0 2 0 0 0] [0 0 3 0 0] [0 0 0 4 0] [0 0 0 0 5]] = 78.77065331 DCs== fixn False nimp, TrSigmaG= 9.03128319868 351.906868809 Edc_old= [ 82.2 82.2 82.2 82.2 82.2] Sigind= [[1 0 0 0 0] [0 2 0 0 0] [0 0 3 0 0] [0 0 0 4 0] [0 0 0 0 5]] = 78.770789938 DCs== fixn False nimp, TrSigmaG= 9.02974391193 351.905847359 Edc_old= [ 82.2 82.2 82.2 82.2 82.2] Sigind= [[1 0 0 0 0] [0 2 0 0 0] [0 0 3 0 0] [0 0 0 4 0] [0 0 0 0 5]] = 78.770853843 DCs== fixn False nimp, TrSigmaG= 9.02786403895 351.907521762 Edc_old= [ 82.2 82.2 82.2 82.2 82.2] Sigind= [[1 0 0 0 0] [0 2 0 0 0] [0 0 3 0 0] [0 0 0 4 0] [0 0 0 0 5]] = 78.7670937715 DCs== fixn False nimp, TrSigmaG= 9.0304026961 351.869812627 Edc_old= [ 82.2 82.2 82.2 82.2 82.2] Sigind= [[1 0 0 0 0] [0 2 0 0 0] [0 0 3 0 0] [0 0 0 4 0] [0 0 0 0 5]] = 78.7709935302 DCs== fixn False nimp, TrSigmaG= 9.02695657623 351.880669412 Edc_old= [ 82.2 82.2 82.2 82.2 82.2] Sigind= [[1 0 0 0 0] [0 2 0 0 0] [0 0 3 0 0] [0 0 0 4 0] [0 0 0 0 5]] = 78.7755819166 DCs== fixn False nimp, TrSigmaG= 9.02936815148 351.951282476 Edc_old= [ 82.2 82.2 82.2 82.2 82.2] Sigind= [[1 0 0 0 0] [0 2 0 0 0] [0 0 3 0 0] [0 0 0 4 0] [0 0 0 0 5]] = 78.8082795457 DCs== fixn False nimp, TrSigmaG= 9.03374876716 352.289167405 Edc_old= [ 82.2 82.2 82.2 82.2 82.2] Sigind= [[1 0 0 0 0] [0 2 0 0 0] [0 0 3 0 0] [0 0 0 4 0] [0 0 0 0 5]] = 78.7774609896 DCs== fixn False nimp, TrSigmaG= 9.0327418686 351.97454712 Edc_old= [ 82.2 82.2 82.2 82.2 82.2] Sigind= [[1 0 0 0 0] [0 2 0 0 0] [0 0 3 0 0] [0 0 0 4 0] [0 0 0 0 5]] = 78.7683838645 DCs== fixn False nimp, TrSigmaG= 9.02842241276 351.878752072 Edc_old= [ 82.2 82.2 82.2 82.2 82.2] Sigind= [[1 0 0 0 0] [0 2 0 0 0] [0 0 3 0 0] [0 0 0 4 0] [0 0 0 0 5]] = 78.7671728263 DCs== fixn False nimp, TrSigmaG= 9.03026786409 351.862977935 Edc_old= [ 82.2 82.2 82.2 82.2 82.2] Sigind= [[1 0 0 0 0] [0 2 0 0 0] [0 0 3 0 0] [0 0 0 4 0] [0 0 0 0 5]] = 78.7647897009 DCs== fixn False nimp, TrSigmaG= 9.0304793443 351.838764874 Edc_old= [ 82.2 82.2 82.2 82.2 82.2] Sigind= [[1 0 0 0 0] [0 2 0 0 0] [0 0 3 0 0] [0 0 0 4 0] [0 0 0 0 5]] = 78.7660177885 DCs== fixn False nimp, TrSigmaG= 9.02987427366 351.851313401 Edc_old= [ 82.2 82.2 82.2 82.2 82.2] Sigind= [[1 0 0 0 0] [0 2 0 0 0] [0 0 3 0 0] [0 0 0 4 0] [0 0 0 0 5]] = 78.7623174387 DCs== fixn False nimp, TrSigmaG= 9.03120767782 351.815307775 Edc_old= [ 82.2 82.2 82.2 82.2 82.2] Sigind= [[1 0 0 0 0] [0 2 0 0 0] [0 0 3 0 0] [0 0 0 4 0] [0 0 0 0 5]] = 78.7621531687 DCs== fixn False nimp, TrSigmaG= 9.02814988887 351.814576511 Edc_old= [ 82.2 82.2 82.2 82.2 82.2] Sigind= [[1 0 0 0 0] [0 2 0 0 0] [0 0 3 0 0] [0 0 0 4 0] [0 0 0 0 5]] = 78.7662946795 DCs== fixn False nimp, TrSigmaG= 9.03089347226 351.854650728 Edc_old= [ 82.2 82.2 82.2 82.2 82.2] Sigind= [[1 0 0 0 0] [0 2 0 0 0] [0 0 3 0 0] [0 0 0 4 0] [0 0 0 0 5]] = 78.7667193861 DCs== fixn False nimp, TrSigmaG= 9.02913289893 351.857365058 Edc_old= [ 82.2 82.2 82.2 82.2 82.2] Sigind= [[1 0 0 0 0] [0 2 0 0 0] [0 0 3 0 0] [0 0 0 4 0] [0 0 0 0 5]] = 78.7717910007 DCs== fixn False nimp, TrSigmaG= 9.0299247927 351.907136367 Edc_old= [ 82.2 82.2 82.2 82.2 82.2] Sigind= [[1 0 0 0 0] [0 2 0 0 0] [0 0 3 0 0] [0 0 0 4 0] [0 0 0 0 5]] = 78.7685559065 DCs== fixn False nimp, TrSigmaG= 9.02795976835 351.876560862 Edc_old= [ 82.2 82.2 82.2 82.2 82.2] Sigind= [[1 0 0 0 0] [0 2 0 0 0] [0 0 3 0 0] [0 0 0 4 0] [0 0 0 0 5]] = 78.7692314838 DCs== fixn False nimp, TrSigmaG= 9.02897018662 351.883278028 Edc_old= [ 82.2 82.2 82.2 82.2 82.2] Sigind= [[1 0 0 0 0] [0 2 0 0 0] [0 0 3 0 0] [0 0 0 4 0] [0 0 0 0 5]] = 78.769561156 DCs== fixn False nimp, TrSigmaG= 9.02900795832 351.887159427 Edc_old= [ 82.2 82.2 82.2 82.2 82.2] Sigind= [[1 0 0 0 0] [0 2 0 0 0] [0 0 3 0 0] [0 0 0 4 0] [0 0 0 0 5]] = 78.7671026188 DCs== fixn False nimp, TrSigmaG= 9.03045502117 351.865863331 Edc_old= [ 82.2 82.2 82.2 82.2 82.2] Sigind= [[1 0 0 0 0] [0 2 0 0 0] [0 0 3 0 0] [0 0 0 4 0] [0 0 0 0 5]] = 78.7676175685 DCs== fixn False nimp, TrSigmaG= 9.02892512296 351.870016754 Edc_old= [ 82.2 82.2 82.2 82.2 82.2] Sigind= [[1 0 0 0 0] [0 2 0 0 0] [0 0 3 0 0] [0 0 0 4 0] [0 0 0 0 5]] = 78.7649669135 DCs== fixn False nimp, TrSigmaG= 9.02938870946 351.843161884 Edc_old= [ 82.2 82.2 82.2 82.2 82.2] Sigind= [[1 0 0 0 0] [0 2 0 0 0] [0 0 3 0 0] [0 0 0 4 0] [0 0 0 0 5]] = 78.7672295542 DCs== fixn False nimp, TrSigmaG= 9.02910234777 351.863539405 Edc_old= [ 82.2 82.2 82.2 82.2 82.2] Sigind= [[1 0 0 0 0] [0 2 0 0 0] [0 0 3 0 0] [0 0 0 4 0] [0 0 0 0 5]] = 78.772167536 DCs== fixn False nimp, TrSigmaG= 9.02800260774 351.914967401 Edc_old= [ 82.2 82.2 82.2 82.2 82.2] Sigind= [[1 0 0 0 0] [0 2 0 0 0] [0 0 3 0 0] [0 0 0 4 0] [0 0 0 0 5]] = 78.7708765065 DCs== fixn False nimp, TrSigmaG= 9.02950105502 351.899438678