Input 07-sic.01-gs.inp

Commits > Commit babc485c55a2119a415aa56305cb49f398154cb7 > Run spack_intel-2023a_serial_omp

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -2.079708868000000e+01 -2.079684332000000e+01 2.940000000000000e-04 -2.453600000009715e-04 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -5.357642360000000e+00 -5.357531500000000e+00 1.350000000000000e-04 -1.108599999994908e-04 PASS
Hartree energy 1.803612551000000e+01 1.803583342000000e+01 3.340000000000000e-04 2.920900000020765e-04 PASS
Int[n*v_xc] -5.879618940000000e+00 -5.879242529999999e+00 4.370000000000000e-04 -3.764100000012149e-04 PASS
Exchange energy -3.282939740000000e+00 -3.282713600000000e+00 2.540000000000000e-04 -2.261400000000968e-04 PASS
Correlation energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Kinetic energy 7.815905250000000e+00 7.815807830000000e+00 1.170000000000000e-04 9.742000000034778e-05 PASS
External energy -4.336619647000000e+01 -4.336591797000000e+01 3.270000000000000e-04 -2.785000000002924e-04 PASS
Eigenvalue 1 -1.051627000000000e+00 -1.051617000000000e+00 1.260000000000000e-05 -1.000000000006551e-05 PASS
Eigenvalue 2 -5.424070000000000e-01 -5.424040000000000e-01 2.710000000000000e-05 -2.999999999975245e-06 PASS
Eigenvalue 3 -5.423990000000000e-01 -5.423710000000000e-01 3.300000000000000e-05 -2.799999999991698e-05 PASS
Eigenvalue 4 -5.423880000000000e-01 -5.423660000000000e-01 2.710000000000000e-05 -2.199999999996649e-05 PASS
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