Input 17-aluminium.01-gs.inp

Commits > Commit fa579c158b779976d5f0fa5d04f6d011c21f022f > Run spack_foss-2023a_mpi

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-15 0.000000000000000e+00 PASS
Total k-points 4.000000000000000e+00 4.000000000000000e+00 1.000000000000000e-15 0.000000000000000e+00 PASS
Space group 2.250000000000000e+02 2.250000000000000e+02 1.000000000000000e-15 0.000000000000000e+00 PASS
No. of symmetries 4.800000000000000e+01 4.800000000000000e+01 1.000000000000000e-15 0.000000000000000e+00 PASS
Total energy -9.742789450000000e+00 -9.742789450000000e+00 4.870000000000000e-07 0.000000000000000e+00 PASS
Ion-ion energy -9.995171780000000e+00 -9.995171780000000e+00 5.000000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum 3.551365400000000e-01 3.551365400000000e-01 1.780000000000000e-07 0.000000000000000e+00 PASS
Hartree energy 1.252970000000000e-02 1.252990000000000e-02 6.260000000000000e-07 -2.000000000005470e-07 PASS
Exchange energy -3.745445270000000e+00 -3.745445430000000e+00 1.870000000000000e-07 1.600000003598723e-07 PASS
Correlation energy -6.969770000000000e-01 -6.969770100000000e-01 3.480000000000000e-07 1.000000005024759e-08 PASS
Kinetic energy 3.093767120000000e+00 3.093767120000000e+00 1.550000000000000e-07 0.000000000000000e+00 PASS
External energy 1.588507780000000e+00 1.588507780000000e+00 7.940000000000000e-08 0.000000000000000e+00 PASS
Eigenvalue [ k = 1, n = 1 ] -2.338800000000000e-02 -2.338800000000000e-02 1.170000000000000e-15 0.000000000000000e+00 PASS
Eigenvalue [ k = 1, n = 2 ] -2.338800000000000e-02 -2.338800000000000e-02 1.170000000000000e-15 0.000000000000000e+00 PASS
Eigenvalue [ k = 1, n = 4 ] -2.338800000000000e-02 -2.338800000000000e-02 1.170000000000000e-15 0.000000000000000e+00 PASS
Eigenvalue [ k = 1, n = 5 ] 2.103880000000000e-01 2.103880000000000e-01 1.050000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k = 1, n = 6 ] 2.103880000000000e-01 2.103880000000000e-01 1.050000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k = 1, n = 7 ] 2.103880000000000e-01 2.103880000000000e-01 1.050000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k = 1, n = 8 ] 2.103880000000000e-01 2.103880000000000e-01 1.050000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k = 2, n = 1 ] -2.338800000000000e-02 -2.338800000000000e-02 1.170000000000000e-15 0.000000000000000e+00 PASS
Eigenvalue [ k = 2, n = 2 ] -2.338800000000000e-02 -2.338800000000000e-02 1.170000000000000e-15 0.000000000000000e+00 PASS
Eigenvalue [ k = 2, n = 3 ] -2.338800000000000e-02 -2.338800000000000e-02 1.170000000000000e-15 0.000000000000000e+00 PASS
Eigenvalue [ k = 2, n = 4 ] -2.338800000000000e-02 -2.338800000000000e-02 1.170000000000000e-15 0.000000000000000e+00 PASS
Eigenvalue [ k = 2, n = 5 ] 2.103880000000000e-01 2.103880000000000e-01 1.050000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k = 2, n = 6 ] 2.103880000000000e-01 2.103880000000000e-01 1.050000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k = 2, n = 7 ] 2.103880000000000e-01 2.103880000000000e-01 1.050000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k = 2, n = 8 ] 2.103880000000000e-01 2.103880000000000e-01 1.050000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k = 3, n = 1 ] 1.649600000000000e-02 1.649700000000000e-02 8.250000000000001e-06 -1.000000000001000e-06 PASS
Eigenvalue [ k = 3, n = 2 ] 1.649600000000000e-02 1.649700000000000e-02 8.250000000000001e-06 -1.000000000001000e-06 PASS
Eigenvalue [ k = 3, n = 3 ] 1.649600000000000e-02 1.649700000000000e-02 8.250000000000001e-06 -1.000000000001000e-06 PASS
Eigenvalue [ k = 3, n = 4 ] 1.649600000000000e-02 1.649700000000000e-02 8.250000000000001e-06 -1.000000000001000e-06 PASS
Eigenvalue [ k = 3, n = 5 ] 9.567600000000000e-02 9.567600000000000e-02 4.780000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k = 3, n = 6 ] 9.567600000000000e-02 9.567600000000000e-02 4.780000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k = 3, n = 7 ] 9.567600000000000e-02 9.567600000000000e-02 4.780000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k = 3, n = 8 ] 9.567600000000000e-02 9.567600000000000e-02 4.780000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k = 4, n = 1 ] 1.649600000000000e-02 1.649700000000000e-02 8.250000000000001e-06 -1.000000000001000e-06 PASS
Eigenvalue [ k = 4, n = 2 ] 1.649600000000000e-02 1.649700000000000e-02 8.250000000000001e-06 -1.000000000001000e-06 PASS
Eigenvalue [ k = 4, n = 3 ] 1.649600000000000e-02 1.649700000000000e-02 8.250000000000001e-06 -1.000000000001000e-06 PASS
Eigenvalue [ k = 4, n = 4 ] 1.649600000000000e-02 1.649700000000000e-02 8.250000000000001e-06 -1.000000000001000e-06 PASS
Eigenvalue [ k = 4, n = 5 ] 9.567600000000000e-02 9.567600000000000e-02 4.780000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k = 4, n = 6 ] 9.567600000000000e-02 9.567600000000000e-02 4.780000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k = 4, n = 7 ] 9.567600000000000e-02 9.567600000000000e-02 4.780000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k = 4, n = 8 ] 9.567600000000000e-02 9.567600000000000e-02 4.780000000000000e-05 0.000000000000000e+00 PASS
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