Input 11-vdw_d3.01-gs.inp

Commits > Commit 3874475d54e6d4931162c1a62f5667add8f8f561 > Run foss_mpi_min_autotools: [foss2022a-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -2.812060271000000e+01 -2.812060271000000e+01 1.410000000000000e-07 -3.552713678800501e-15 PASS
Ion-ion energy 2.663589006000000e+01 2.663589006000000e+01 1.330000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -7.826763750000000e+00 -7.826763750000000e+00 3.910000000000000e-07 0.000000000000000e+00 PASS
Hartree energy 4.918544532000000e+01 4.918544532000000e+01 2.460000000000000e-07 0.000000000000000e+00 PASS
Int[n*v_xc] -9.875261500000001e+00 -9.875261500000001e+00 4.940000000000000e-06 0.000000000000000e+00 PASS
Exchange energy -7.049359290000000e+00 -7.049359290000000e+00 3.520000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -5.683490100000000e-01 -5.683490100000000e-01 2.840000000000000e-07 0.000000000000000e+00 PASS
van der Waals energy -1.836890000000000e-03 -1.836890000000000e-03 9.180000000000000e-08 -2.168404344971009e-19 PASS
Kinetic energy 1.857653411000000e+01 1.857653411000000e+01 9.290000000000000e-08 0.000000000000000e+00 PASS
External energy -1.148989276900000e+02 -1.148989276900000e+02 5.740000000000000e-08 0.000000000000000e+00 PASS
Non-local energy -4.793935280000000e+00 -4.793935280000000e+00 2.400000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue 1 up -1.026574000000000e+00 -1.026574000000000e+00 5.130000000000000e-06 -2.220446049250313e-16 PASS
Eigenvalue 2 up -8.037400000000000e-01 -8.037400000000000e-01 4.020000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 3 up -4.882510000000000e-01 -4.882510000000000e-01 2.440000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 4 up -4.043450000000000e-01 -4.043450000000000e-01 2.020000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 5 up -4.027550000000000e-01 -4.027550000000000e-01 2.010000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue 6 up -3.370480000000000e-01 -3.370480000000000e-01 1.690000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 7 up -2.492870000000000e-01 -2.492870000000000e-01 1.250000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 8 up -2.013820000000000e-01 -2.013820000000000e-01 1.010000000000000e-05 0.000000000000000e+00 PASS
Force 1 (x) 1.754557910000000e-03 1.754557910000000e-03 8.770000000000000e-11 0.000000000000000e+00 PASS
Force 1 (y) -2.749935400000000e-02 -2.749935400000000e-02 1.370000000000000e-09 0.000000000000000e+00 PASS
Force 1 (z) -3.136261010000000e-02 -3.136261010000000e-02 1.570000000000000e-09 0.000000000000000e+00 PASS
Force 2 (x) 7.914962629999999e-03 7.914962629999999e-03 3.960000000000000e-10 0.000000000000000e+00 PASS
Force 2 (y) 2.362849920000000e-02 2.362849920000000e-02 1.180000000000000e-09 0.000000000000000e+00 PASS
Force 2 (z) 7.452568630000000e-03 7.452568630000000e-03 7.450000000000000e-17 0.000000000000000e+00 PASS
Force 3 (x) -2.491926210000000e-02 -2.491926210000000e-02 1.250000000000000e-09 3.469446951953614e-18 PASS
Force 3 (y) 1.256847600000000e-02 1.256847600000000e-02 6.280000000000000e-09 -1.734723475976807e-18 PASS
Force 3 (z) -1.931224420000000e-03 -1.931224420000000e-03 9.659999999999999e-11 0.000000000000000e+00 PASS
Force 4 (x) -6.935319420000000e-03 -6.935319420000001e-03 3.470000000000000e-10 8.673617379884035e-19 PASS
Force 4 (y) -5.641535940000000e-03 -5.641535940000000e-03 2.820000000000000e-10 0.000000000000000e+00 PASS
Force 4 (z) 2.684367620000000e-02 2.684367620000000e-02 1.340000000000000e-09 0.000000000000000e+00 PASS
Force 5 (x) -6.844685170000001e-02 -6.844685170000001e-02 3.420000000000000e-09 0.000000000000000e+00 PASS
Force 5 (y) -8.752172630000001e-03 -8.752172630000001e-03 4.380000000000000e-10 0.000000000000000e+00 PASS
Force 5 (z) 4.506194300000000e-02 4.506194300000000e-02 2.250000000000000e-08 0.000000000000000e+00 PASS
Force 6 (x) 4.527030720000000e-02 4.527030720000000e-02 2.260000000000000e-09 0.000000000000000e+00 PASS
Force 6 (y) 3.789184520000000e-02 3.789184520000000e-02 1.890000000000000e-09 0.000000000000000e+00 PASS
Force 6 (z) -7.154572700000000e-03 -7.154572700000000e-03 3.580000000000000e-09 0.000000000000000e+00 PASS
Force 7 (x) 4.144815740000000e-02 4.144815740000000e-02 4.140000000000000e-16 -6.938893903907228e-18 PASS
Force 7 (y) -2.425294550000000e-02 -2.425294550000000e-02 1.210000000000000e-09 0.000000000000000e+00 PASS
Force 7 (z) -4.294460080000000e-02 -4.294460080000000e-02 2.150000000000000e-09 0.000000000000000e+00 PASS
Compare to other inputs