Input 07-mgga.02-tb09_gs_nosymm.inp

Commits > Commit eea8a333c8089a21a3b9f1d1480b55481f8cdee7 > Run spack_intel-2023a_impi

Matches

Name Value Reference Precision Difference Status
Total k-points 2.700000000000000e+01 2.700000000000000e+01 2.000000000000000e-04 0.000000000000000e+00 PASS
Reduced k-points 2.700000000000000e+01 2.700000000000000e+01 2.000000000000000e-04 0.000000000000000e+00 PASS
Space group 2.270000000000000e+02 2.270000000000000e+02 2.000000000000000e-04 0.000000000000000e+00 PASS
No. of symmetries 2.400000000000000e+01 2.400000000000000e+01 2.000000000000000e-04 0.000000000000000e+00 PASS
Ion-ion energy -4.294217323000000e+01 -4.294217323000000e+01 2.150000000000000e-07 0.000000000000000e+00 PASS
Exchange energy -1.294903084000000e+01 -1.294903084000000e+01 6.470000000000000e-08 0.000000000000000e+00 PASS
Total energy (libxc5) -4.666798152000000e+01 -4.666798152000000e+01 2.330000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum (libxc5) -3.847722100000000e+00 -3.847722100000000e+00 1.920000000000000e-06 0.000000000000000e+00 PASS
Hartree energy (libxc5) 4.314588280000000e+00 4.314588280000001e+00 2.160000000000000e-07 -8.881784197001252e-16 PASS
Correlation energy (libxc5) -1.785935060000000e+00 -1.785935060000000e+00 8.930000000000000e-08 2.220446049250313e-16 PASS
Kinetic energy (libxc5) 3.517331377000000e+01 3.517331377000000e+01 1.760000000000000e-07 0.000000000000000e+00 PASS
External energy (libxc5) -2.847874444000000e+01 -2.847874444000000e+01 1.420000000000000e-09 -3.552713678800501e-15 PASS
Eigenvalue [ k=1, n=1 ] (libxc5) -2.419800000000000e-01 -2.419800000000000e-01 1.210000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue [ k=1, n=8 ] (libxc5) -3.929200000000000e-02 -3.929200000000000e-02 1.960000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k=1, n=16 ] (libxc5) 4.104660000000000e-01 4.104660000000000e-01 2.050000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k=1, n=17 ] (libxc5) 4.104660000000000e-01 4.104660000000000e-01 2.050000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k=2, n=1 ] (libxc5) -4.070910000000000e-01 -4.070910000000000e-01 2.040000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k=2, n=8 ] (libxc5) -8.623599999999999e-02 -8.623599999999999e-02 8.620000000000000e-16 0.000000000000000e+00 PASS
Eigenvalue [ k=2, n=16 ] (libxc5) 3.942900000000000e-01 3.942900000000000e-01 1.970000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue [ k=2, n=17 ] (libxc5) 4.006700000000000e-01 4.006700000000000e-01 2.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue [ k=8, n=1 ] (libxc5) -3.735900000000000e-01 -3.735900000000000e-01 1.870000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue [ k=8, n=8 ] (libxc5) -6.582800000000000e-02 -6.582800000000000e-02 3.290000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k=8, n=16 ] (libxc5) 4.764840000000000e-01 4.764840000000000e-01 2.380000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k=8, n=17 ] (libxc5) 4.823870000000000e-01 4.823870000000000e-01 2.410000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k=20,n=1 ] (libxc5) -3.434400000000000e-01 -3.434400000000000e-01 1.720000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue [ k=20,n=8 ] (libxc5) 1.503600000000000e-02 1.503600000000000e-02 7.520000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue [ k=20,n=16 ] (libxc5) 4.910060000000000e-01 4.910060000000000e-01 2.460000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k=20,n=17 ] (libxc5) 4.910060000000000e-01 4.910060000000000e-01 2.460000000000000e-05 0.000000000000000e+00 PASS
Compare to other inputs