Input 13-primitive.03-bcc_iron.inp

Commits > Commit ab5faecb27d88076e64ba8608dc3fc5641398a04 > Run foss-cmake-zen4: [foss2023a-serial, foss-full]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 8.379999999999999e-06 0.000000000000000e+00 PASS
Total energy -1.258758982400000e+02 -1.258758982400000e+02 6.290000000000000e-08 1.421085471520200e-14 PASS
Ion-ion energy -7.831680646000000e+01 -7.831680646000000e+01 3.920000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -1.504710051000000e+01 -1.504710051000000e+01 7.520000000000000e-08 0.000000000000000e+00 PASS
Hartree energy 3.271988088000000e+01 3.271988088000001e+01 3.270000000000000e-13 -7.105427357601002e-15 PASS
Exchange energy -1.642299817000000e+01 -1.642299800000000e+01 8.209999999999999e-06 -1.699999998550084e-07 PASS
Correlation energy -1.371515590000000e+00 -1.371515580000000e+00 6.860000000000001e-08 -9.999999939225290e-09 PASS
Kinetic energy 6.005950383000000e+01 6.005950383000000e+01 3.000000000000000e-12 -7.105427357601002e-15 PASS
External energy -1.225439617300000e+02 -1.225439617300000e+02 1.230000000000000e-12 -1.421085471520200e-14 PASS
k-point 2 (x) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
k-point 2 (y) 5.000000000000000e-01 5.000000000000000e-01 1.000000000000000e-04 0.000000000000000e+00 PASS
k-point 2 (z) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 1 -2.859365000000000e+00 -2.859365000000000e+00 1.430000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 2 -1.671617000000000e+00 -1.671617000000000e+00 8.360000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 3 -1.659669000000000e+00 -1.659669000000000e+00 8.300000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 4 -1.014700000000000e-02 -1.014700000000000e-02 5.070000000000000e-06 1.734723475976807e-18 PASS
Compare to other inputs