Input 19-unfolding.01-gs.inp

Commits > Commit af26893c7aa01c4d6db9b9440ccd945f9c92b2ee > Run spack_foss-2023b_serial

Matches

Name Value Reference Precision Difference Status
Total k-points 6.400000000000000e+01 6.400000000000000e+01 1.000000000000000e-04 0.000000000000000e+00 PASS
Reduced k-points 4.000000000000000e+00 4.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Space group 2.270000000000000e+02 2.270000000000000e+02 1.000000000000000e-04 0.000000000000000e+00 PASS
No. of symmetries 2.400000000000000e+01 2.400000000000000e+01 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -3.180448319000000e+01 -3.180448319000000e+01 1.590000000000000e-07 0.000000000000000e+00 PASS
Ion-ion energy -3.143120280000000e+01 -3.143120280000000e+01 1.570000000000000e-06 0.000000000000000e+00 PASS
Eigenvalues sum -1.124462030000000e+00 -1.124462030000000e+00 5.620000000000000e-08 0.000000000000000e+00 PASS
Hartree energy 2.173900900000000e+00 2.173900900000000e+00 1.090000000000000e-06 0.000000000000000e+00 PASS
Exchange energy -8.124171920000000e+00 -8.124171920000000e+00 4.060000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -1.499133400000000e+00 -1.499133400000000e+00 7.500000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 1.241586423000000e+01 1.241586423000000e+01 6.209999999999999e-08 0.000000000000000e+00 PASS
External energy -5.339740200000000e+00 -5.339740200000000e+00 5.340000000000000e-14 0.000000000000000e+00 PASS
geometry size 8.000000000000000e+00 8.000000000000000e+00 8.000000000000000e-02 0.000000000000000e+00 PASS
geometry 4 1 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
geometry 4 3 -2.698804000000000e+00 -2.698804000000000e+00 1.350000000000000e-05 0.000000000000000e+00 PASS
geometry 4 4 -2.698804000000000e+00 -2.698804000000000e+00 1.350000000000000e-05 0.000000000000000e+00 PASS
geometry 8 1 1.349402000000000e+00 1.349402000000000e+00 6.750000000000000e-06 0.000000000000000e+00 PASS
geometry 8 2 -1.349402000000000e+00 -1.349402000000000e+00 6.750000000000000e-06 0.000000000000000e+00 PASS
geometry 8 3 -1.349402000000000e+00 -1.349402000000000e+00 6.750000000000000e-06 0.000000000000000e+00 PASS
crystal size 2.160000000000000e+02 2.160000000000000e+02 1.080000000000000e+01 0.000000000000000e+00 PASS
crystal 14 1 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
crystal 14 3 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
crystal 14 4 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
crystal 70 1 -5.100000000000000e+00 -5.100000000000000e+00 5.100000000000000e-02 0.000000000000000e+00 PASS
crystal 70 2 1.020000000000000e+01 1.020000000000000e+01 5.100000000000000e-03 0.000000000000000e+00 PASS
crystal 70 3 -1.530000000000000e+01 -1.530000000000000e+01 7.650000000000000e-01 0.000000000000000e+00 PASS
DOS E Fermi 1.394280000000000e-01 1.394280000000000e-01 6.970000000000000e-06 0.000000000000000e+00 PASS
DOS energy 2 -4.062620000000000e-01 -4.052725000000000e-01 1.190000000000000e-03 -9.894999999999765e-04 PASS
DOS value 2 4.636070000000000e-01 4.676695000000000e-01 4.810000000000000e-03 -4.062499999999969e-03 PASS
DOS energy 442 2.598310000000000e-01 2.553705000000000e-01 5.110000000000000e-03 4.460499999999978e-03 PASS
DOS value 442 1.545330000000000e+00 1.701100000000000e+00 1.740000000000000e-01 -1.557700000000000e-01 PASS
k-point 4 (x) 3.750000000000000e-01 3.750000000000000e-01 1.740000000000000e-01 0.000000000000000e+00 PASS
k-point 4 (y) 3.750000000000000e-01 3.750000000000000e-01 1.740000000000000e-01 0.000000000000000e+00 PASS
k-point 4 (z) 3.750000000000000e-01 3.750000000000000e-01 1.740000000000000e-01 0.000000000000000e+00 PASS
Eigenvalue 1 -2.248490000000000e-01 -2.249120000000000e-01 1.740000000000000e-01 6.300000000000749e-05 PASS
Eigenvalue 8 -6.730200000000000e-02 -6.734500000000000e-02 1.740000000000000e-01 4.300000000000137e-05 PASS
Eigenvalue 16 1.098510000000000e-01 1.098200000000000e-01 1.740000000000000e-01 3.100000000000325e-05 PASS
Eigenvalue 17 2.232470000000000e-01 2.190580000000000e-01 4.770000000000000e-03 4.188999999999998e-03 PASS
k-point 2 (x) 3.750000000000000e-01 3.750000000000000e-01 1.880000000000000e-02 0.000000000000000e+00 PASS
k-point 2 (y) 1.250000000000000e-01 1.250000000000000e-01 1.880000000000000e-02 0.000000000000000e+00 PASS
k-point 2 (z) 1.250000000000000e-01 1.250000000000000e-01 1.880000000000000e-02 0.000000000000000e+00 PASS
Eigenvalue 1 -2.604130000000000e-01 -2.604130000000000e-01 1.300000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 8 -1.404000000000000e-03 -1.404000000000000e-03 7.020000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 16 1.045230000000000e-01 1.045230000000000e-01 5.230000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 17 1.923260000000000e-01 1.923260000000000e-01 9.619999999999999e-06 0.000000000000000e+00 PASS
k-point 3 (x) 3.750000000000000e-01 3.750000000000000e-01 1.880000000000000e-02 0.000000000000000e+00 PASS
k-point 3 (y) 3.750000000000000e-01 3.750000000000000e-01 1.880000000000000e-02 0.000000000000000e+00 PASS
k-point 3 (z) 1.250000000000000e-01 1.250000000000000e-01 1.880000000000000e-02 0.000000000000000e+00 PASS
Eigenvalue 1 -2.414790000000000e-01 -2.414790000000000e-01 1.210000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 8 -1.782600000000000e-02 -1.782600000000000e-02 8.909999999999999e-06 0.000000000000000e+00 PASS
Eigenvalue 16 1.207310000000000e-01 1.207310000000000e-01 6.040000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 17 2.070400000000000e-01 2.070400000000000e-01 1.040000000000000e-04 0.000000000000000e+00 PASS
Compare to other inputs