Input 07-symmetrization_lda.01-spg2_sym.inp

Commits > Commit eea8a333c8089a21a3b9f1d1480b55481f8cdee7 > Run spack_foss-2023a_mpi_opt

Matches

Name Value Reference Precision Difference Status
Space group 2.000000000000000e+00 2.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
No. of symmetries 2.000000000000000e+00 2.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
S1 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
S2 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -7.808382570000000e+00 -7.808382570000000e+00 3.900000000000000e-07 0.000000000000000e+00 PASS
Ion-ion energy -6.545369560000000e+00 -6.545369559999999e+00 3.270000000000000e-07 -8.881784197001252e-16 PASS
Eigenvalues sum -1.007980800000000e+00 -1.007980800000000e+00 5.040000000000000e-07 0.000000000000000e+00 PASS
Hartree energy 9.055312900000000e-01 9.055312900000000e-01 4.530000000000000e-07 0.000000000000000e+00 PASS
Exchange energy -1.792407380000000e+00 -1.792407380000000e+00 8.959999999999999e-08 2.220446049250313e-16 PASS
Correlation energy -3.532439100000000e-01 -3.532439100000000e-01 1.770000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 2.571863110000000e+00 2.571863110000000e+00 1.290000000000000e-07 0.000000000000000e+00 PASS
External energy -2.594756330000000e+00 -2.594756330000000e+00 1.300000000000000e-07 0.000000000000000e+00 PASS
Force 1 (x) -8.903465360000000e-03 3.116592637000000e-02 4.410000000000000e-02 -4.006939173000000e-02 PASS
Force 1 (y) -5.646077860000000e-03 5.304654710000000e-02 6.460000000000000e-02 -5.869262496000000e-02 PASS
Force 1 (z) -7.468759620000000e-03 -6.521954030000000e-02 6.350000000000000e-02 5.775078068000000e-02 PASS
Force 2 (x) 8.903465360000000e-03 -3.116592637000000e-02 4.410000000000000e-02 4.006939173000000e-02 PASS
Force 2 (y) 5.646077860000000e-03 -5.304654710000000e-02 6.460000000000000e-02 5.869262496000000e-02 PASS
Force 2 (z) 7.468759620000000e-03 6.521954030000000e-02 6.350000000000000e-02 -5.775078068000000e-02 PASS
Partial charge 1 4.000000000000000e+00 4.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Density value 1 3.664421697947490e-02 3.664421697597070e-02 3.850000000000000e-12 3.504196932624382e-12 PASS
Density value 2 3.664421697947490e-02 3.664421697597070e-02 3.850000000000000e-12 3.504196932624382e-12 PASS
Bader value 1 -4.649248432745300e-03 -4.649248424946436e-03 8.579999999999999e-12 -7.798863117802757e-12 PASS
Bader value 2 -4.649248432727730e-03 -4.649248424953000e-03 8.579999999999999e-12 -7.774730512166705e-12 PASS
Eigenvalue [ k=1, n=1 ] -3.259710000000000e-01 -3.259840000000000e-01 1.630000000000000e-05 1.299999999998525e-05 PASS
Eigenvalue [ k=1, n=2 ] -8.623400000000001e-02 -8.625600000000000e-02 4.310000000000000e-05 2.199999999999425e-05 PASS
Eigenvalue [ k=1, n=3 ] -1.338200000000000e-02 -1.338200000000000e-02 6.690000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue [ k=1, n=4 ] 3.052000000000000e-02 3.052100000000000e-02 1.530000000000000e-06 -1.000000000001000e-06 PASS
Compare to other inputs