Input 17-aluminium.01-gs.inp

Commits > Commit 968a3ff7080ffa1f89f08d37efc7416527769dec > Run foss_mpi_autotools: [foss2022a-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 -9.742770790000000e+00 -9.742770790000000e+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 3.551507300000000e-01 3.551507300000000e-01 1.780000000000000e-07 0.000000000000000e+00 PASS
Hartree energy 1.252956000000000e-02 1.252990000000000e-02 6.260000000000000e-07 -3.399999999997155e-07 PASS
Exchange energy -3.745441770000000e+00 -3.745441770000000e+00 1.870000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -6.969767200000000e-01 -6.969770100000000e-01 3.480000000000000e-07 2.900000000138903e-07 PASS
Kinetic energy 3.093770480000000e+00 3.093770480000000e+00 1.550000000000000e-07 0.000000000000000e+00 PASS
External energy 1.588519430000000e+00 1.588519430000000e+00 7.940000000000000e-08 2.220446049250313e-16 PASS
Eigenvalue [ k = 1, n = 1 ] -2.338700000000000e-02 -2.338700000000000e-02 1.170000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k = 1, n = 2 ] -2.338700000000000e-02 -2.338700000000000e-02 1.170000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k = 1, n = 4 ] -2.338700000000000e-02 -2.338700000000000e-02 1.170000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k = 1, n = 5 ] 2.103890000000000e-01 2.103880000000000e-01 1.050000000000000e-05 1.000000000001000e-06 PASS
Eigenvalue [ k = 1, n = 6 ] 2.103890000000000e-01 2.103880000000000e-01 1.050000000000000e-05 1.000000000001000e-06 PASS
Eigenvalue [ k = 1, n = 7 ] 2.103890000000000e-01 2.103880000000000e-01 1.050000000000000e-05 1.000000000001000e-06 PASS
Eigenvalue [ k = 1, n = 8 ] 2.103890000000000e-01 2.103880000000000e-01 1.050000000000000e-05 1.000000000001000e-06 PASS
Eigenvalue [ k = 2, n = 1 ] -2.338700000000000e-02 -2.338700000000000e-02 1.170000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k = 2, n = 2 ] -2.338700000000000e-02 -2.338700000000000e-02 1.170000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k = 2, n = 3 ] -2.338700000000000e-02 -2.338700000000000e-02 1.170000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k = 2, n = 4 ] -2.338700000000000e-02 -2.338700000000000e-02 1.170000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k = 2, n = 5 ] 2.103890000000000e-01 2.103880000000000e-01 1.050000000000000e-05 1.000000000001000e-06 PASS
Eigenvalue [ k = 2, n = 6 ] 2.103890000000000e-01 2.103880000000000e-01 1.050000000000000e-05 1.000000000001000e-06 PASS
Eigenvalue [ k = 2, n = 7 ] 2.103890000000000e-01 2.103880000000000e-01 1.050000000000000e-05 1.000000000001000e-06 PASS
Eigenvalue [ k = 2, n = 8 ] 2.103890000000000e-01 2.103880000000000e-01 1.050000000000000e-05 1.000000000001000e-06 PASS
Eigenvalue [ k = 3, n = 1 ] 1.649800000000000e-02 1.649700000000000e-02 8.250000000000001e-06 9.999999999975306e-07 PASS
Eigenvalue [ k = 3, n = 2 ] 1.649800000000000e-02 1.649700000000000e-02 8.250000000000001e-06 9.999999999975306e-07 PASS
Eigenvalue [ k = 3, n = 3 ] 1.649800000000000e-02 1.649700000000000e-02 8.250000000000001e-06 9.999999999975306e-07 PASS
Eigenvalue [ k = 3, n = 4 ] 1.649800000000000e-02 1.649700000000000e-02 8.250000000000001e-06 9.999999999975306e-07 PASS
Eigenvalue [ k = 3, n = 5 ] 9.567700000000000e-02 9.567600000000000e-02 4.780000000000000e-05 1.000000000001000e-06 PASS
Eigenvalue [ k = 3, n = 6 ] 9.567700000000000e-02 9.567600000000000e-02 4.780000000000000e-05 1.000000000001000e-06 PASS
Eigenvalue [ k = 3, n = 7 ] 9.567700000000000e-02 9.567600000000000e-02 4.780000000000000e-05 1.000000000001000e-06 PASS
Eigenvalue [ k = 3, n = 8 ] 9.567700000000000e-02 9.567600000000000e-02 4.780000000000000e-05 1.000000000001000e-06 PASS
Eigenvalue [ k = 4, n = 1 ] 1.649800000000000e-02 1.649700000000000e-02 8.250000000000001e-06 9.999999999975306e-07 PASS
Eigenvalue [ k = 4, n = 2 ] 1.649800000000000e-02 1.649700000000000e-02 8.250000000000001e-06 9.999999999975306e-07 PASS
Eigenvalue [ k = 4, n = 3 ] 1.649800000000000e-02 1.649700000000000e-02 8.250000000000001e-06 9.999999999975306e-07 PASS
Eigenvalue [ k = 4, n = 4 ] 1.649800000000000e-02 1.649700000000000e-02 8.250000000000001e-06 9.999999999975306e-07 PASS
Eigenvalue [ k = 4, n = 5 ] 9.567700000000000e-02 9.567600000000000e-02 4.780000000000000e-05 1.000000000001000e-06 PASS
Eigenvalue [ k = 4, n = 6 ] 9.567700000000000e-02 9.567600000000000e-02 4.780000000000000e-05 1.000000000001000e-06 PASS
Eigenvalue [ k = 4, n = 7 ] 9.567700000000000e-02 9.567600000000000e-02 4.780000000000000e-05 1.000000000001000e-06 PASS
Eigenvalue [ k = 4, n = 8 ] 9.567700000000000e-02 9.567600000000000e-02 4.780000000000000e-05 1.000000000001000e-06 PASS
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