Input 02-cu2_hgh.02_gs_current.inp

Commits > Commit c2137da3c7eed40c7b1d2dc83d2ec8c4c87fbf0f > Run foss_cmake: [foss2023a-mpi, foss-min-mpi]

Matches

Name Value Reference Precision Difference Status
Total energy -1.047760015900000e+02 -1.047760015800000e+02 5.240000000000000e-08 -1.000000793283107e-08 PASS
Ion-ion energy 3.025000000000000e+01 3.025000000000000e+01 1.510000000000000e-01 0.000000000000000e+00 PASS
Eigenvalues sum -1.438210383000000e+01 -1.438210383000000e+01 7.190000000000000e-08 0.000000000000000e+00 PASS
Hartree energy 1.253938398100000e+02 1.253938398100000e+02 1.100000000000000e-08 1.421085471520200e-14 PASS
Int[n*v_xc] -1.988151188000000e+01 -1.988151187500000e+01 5.500000000000000e-09 -5.000003966415534e-09 PASS
Exchange energy -1.374297524000000e+01 -1.374297524000000e+01 6.870000000000000e-08 0.000000000000000e+00 PASS
Correlation energy -1.388594580000000e+00 -1.388594580000000e+00 6.940000000000000e-08 0.000000000000000e+00 PASS
Kinetic energy 1.493881394900000e+02 1.493881394850000e+02 7.470000000000000e-09 5.000003966415534e-09 PASS
External energy -3.946764110700000e+02 -3.946764110650000e+02 1.650000000000000e-08 -4.999947122996673e-09 PASS
Current 1 pos -4.200000000000000e+00 -4.200000000000000e+00 2.100000000000000e+00 0.000000000000000e+00 PASS
Current 1 val -4.788159378485700e-03 -4.788159346989456e-03 5.880000000000001e-11 -3.149624484832803e-11 PASS
Current 2 pos -2.450000000000000e+00 -2.450000000000000e+00 2.450000000000000e-14 0.000000000000000e+00 PASS
Current 2 val -3.563583926718700e-01 -3.563583925513770e-01 2.660000000000000e-10 -1.204929489517781e-10 PASS
Current 3 pos -7.000000000000000e-01 -7.000000000000000e-01 3.500000000000000e+00 0.000000000000000e+00 PASS
Current 3 val -1.838112709077780e-02 -1.838112703432700e-02 8.700000000000000e-11 -5.645079889649018e-11 PASS
Current 4 pos 0.000000000000000e+00 8.000000000000000e-01 4.000000000000000e+00 -8.000000000000000e-01 PASS
Current 4 val 1.556264644105480e-11 1.543876420610100e-11 5.690000000000000e-12 1.238822349538001e-13 PASS
Current 5 pos 2.100000000000000e+00 3.200000000000000e+00 1.600000000000000e+00 -1.100000000000000e+00 PASS
Current 5 val 5.296285145531770e-02 5.296285144910410e-02 1.160000000000000e-11 6.213599079707421e-12 PASS
Current 6 pos 2.450000000000000e+00 3.600000000000000e+00 1.800000000000000e+00 -1.149999999999999e+00 PASS
Current 6 val 3.563583929029860e-01 3.563583927971420e-01 1.480000000000000e-10 1.058440002310590e-10 PASS
Current 7 pos 2.800000000000000e+00 2.800000000000000e+00 2.800000000000000e-14 -4.440892098500626e-16 PASS
Current 7 val 1.450642838921480e-01 1.450642838505000e-01 6.450000000000000e-11 4.164801836736842e-11 PASS
Eigenvalue 1 -2.051997000000000e+00 -2.051997000000000e+00 1.030000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 2 -2.051782000000000e+00 -2.051782000000000e+00 2.050000000000000e-14 0.000000000000000e+00 PASS
Eigenvalue 3 -7.873440000000000e-01 -7.873440000000000e-01 3.940000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 4 -7.584330000000000e-01 -7.584330000000000e-01 3.790000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 5 -2.953840000000000e-01 -2.953840000000000e-01 1.480000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 6 -2.773900000000000e-01 -2.773900000000000e-01 2.770000000000000e-15 0.000000000000000e+00 PASS
Eigenvalue 7 -2.672620000000000e-01 -2.672620000000000e-01 1.340000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 8 -2.281280000000000e-01 -2.281280000000000e-01 1.140000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 9 -2.155720000000000e-01 -2.155720000000000e-01 1.080000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 10 -1.610570000000000e-01 -1.610570000000000e-01 8.049999999999999e-06 0.000000000000000e+00 PASS
Eigenvalue 11 -9.859200000000000e-02 -9.859200000000001e-02 4.930000000000000e-05 1.387778780781446e-17 PASS
Eigenvalue 12 -8.548900000000000e-02 -8.548900000000001e-02 4.270000000000000e-07 1.387778780781446e-17 PASS
Eigenvalue 13 -5.360500000000000e-02 -5.360500000000001e-02 2.680000000000000e-05 6.938893903907228e-18 PASS
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