Input 13-primitive.01-diamond.inp

Commits > Commit babc485c55a2119a415aa56305cb49f398154cb7 > Run spack_foss-2023a_serial_min

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -1.147041275000000e+01 -1.147041275000000e+01 5.740000000000000e-08 0.000000000000000e+00 PASS
Ion-ion energy -1.073490075000000e+01 -1.073490075000000e+01 5.370000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -8.258737600000000e-01 -8.258737600000000e-01 4.130000000000000e-07 0.000000000000000e+00 PASS
Hartree energy 1.000014420000000e+00 1.000000000000000e+00 5.000000000000000e+00 1.442000000007049e-05 PASS
Exchange energy -3.101064810000000e+00 -3.101064810000000e+00 1.550000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -4.450170100000000e-01 -4.450170100000000e-01 2.230000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 8.621106610000000e+00 8.621106610000000e+00 4.310000000000000e-07 0.000000000000000e+00 PASS
External energy -6.810551200000000e+00 -6.810551210000000e+00 3.410000000000000e-07 9.999999939225290e-09 PASS
dipole 2-5 7.283804232300000e-01 7.127880204880001e-01 7.280000000000000e-01 1.559240274199991e-02 PASS
dipole 4-7 1.034208206222000e+00 1.031163079966000e+00 5.110000000000000e-01 3.045126255999842e-03 PASS
k-point 50 (x) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
k-point 50 (y) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
k-point 50 (z) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 1 -5.566680000000001e-01 -5.566920000000000e-01 2.780000000000000e-05 2.399999999991298e-05 PASS
Eigenvalue 2 2.162500000000000e-01 2.162500000000000e-01 1.080000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 3 2.162500000000000e-01 2.162500000000000e-01 1.080000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 4 2.162510000000000e-01 2.162510000000000e-01 1.080000000000000e-05 0.000000000000000e+00 PASS
k-point 75 (x) 5.555600000000000e-02 5.555600000000001e-02 2.780000000000000e-05 -6.938893903907228e-18 PASS
k-point 75 (y) 5.555600000000000e-02 5.555600000000001e-02 2.780000000000000e-05 -6.938893903907228e-18 PASS
k-point 75 (z) 5.555600000000000e-02 5.555600000000001e-02 2.780000000000000e-05 -6.938893903907228e-18 PASS
Eigenvalue 1 -5.535330000000001e-01 -5.535580000000000e-01 2.770000000000000e-05 2.499999999994174e-05 PASS
Eigenvalue 2 1.954500000000000e-01 1.954500000000000e-01 9.770000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 3 2.107450000000000e-01 2.107450000000000e-01 1.050000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 4 2.107450000000000e-01 2.107450000000000e-01 1.050000000000000e-05 0.000000000000000e+00 PASS
Compare to other inputs