Input 22-vdw_d3_stress.01-Be_hpc.inp

Commits > Commit b15abc005d0b5301cd748c91bbd98ee634ebaa25 > Run spack_foss-2022a_ppc

Matches

Name Value Reference Precision Difference Status
Total energy -2.663147414000000e+01 -2.663147368000000e+01 1.910000000000000e-06 -4.600000025334339e-07 PASS
Ion-ion energy -1.072082370000000e+01 -1.072082370000000e+01 5.360000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -1.430454042000000e+01 -1.430454004000000e+01 1.680000000000000e-06 -3.800000012432747e-07 PASS
Hartree energy 2.808160920000000e+00 2.808160820000000e+00 2.580000000000000e-07 9.999999983634211e-08 PASS
Int[n*v_xc] -5.429691310000000e+00 -5.429691239999999e+00 2.710000000000000e-07 -7.000000046275545e-08 PASS
Exchange energy -3.895537060000000e+00 -3.895537000000000e+00 1.950000000000000e-07 -6.000000007944095e-08 PASS
Correlation energy -3.068105700000000e-01 -3.068105700000000e-01 1.530000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 1.199236288000000e+01 1.199236257000000e+01 6.710000000000000e-07 3.100000007805193e-07 PASS
External energy -2.648353344000000e+01 -2.648353308000000e+01 8.250000000000000e-07 -3.599999978121105e-07 PASS
van der Waals energy -2.529279000000000e-02 -2.529279000000000e-02 1.260000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue 10 9.007930000000000e-01 9.013460000000000e-01 6.080000000000000e-04 -5.530000000000257e-04 PASS
Stress (11) -5.118344437000000e-04 -5.118319586000000e-04 5.380000000000000e-09 -2.485100000023006e-09 PASS
Stress (22) -5.016065200000000e-04 -5.016037000000000e-04 5.670000000000000e-09 -2.820000000007539e-09 PASS
Stress (33) 1.182663021000000e-03 1.182662115000000e-03 4.410000000000000e-09 9.060000000660900e-10 PASS
Stress (12) 8.857641777999999e-06 8.858381031000001e-06 8.130000000000000e-10 -7.392530000015175e-10 PASS
Stress (21) 8.857641777999999e-06 8.858381031000001e-06 8.130000000000000e-10 -7.392530000015175e-10 PASS
Stress (23) 8.909035860999999e-19 -5.492114310000000e-19 2.700000000000000e-18 1.440115017100000e-18 PASS
Stress (32) 8.907367557000000e-19 -5.173643740000001e-19 2.660000000000000e-18 1.408101129700000e-18 PASS
Stress (31) -6.270830620000000e-19 -3.239596280000000e-19 2.430000000000000e-18 -3.031234340000000e-19 PASS
Stress (13) -5.040257553000000e-19 -3.739424690000000e-19 2.200000000000000e-18 -1.300832862999999e-19 PASS
Pressure (H/b^3) -5.640735260000000e-05 -5.640885380000001e-05 5.110000000000000e-09 1.501200000002560e-09 PASS
Pressure (GPa) -1.659562210000000e+00 -1.659606380000000e+00 1.500000000000000e-04 4.417000000001003e-05 PASS
vdW Stress (11) -2.387059073000000e-04 -2.387059073000000e-04 5.000000000000000e-09 0.000000000000000e+00 PASS
vdW Stress (22) -2.387059073000000e-04 -2.387059073000000e-04 5.000000000000000e-09 0.000000000000000e+00 PASS
vdW Stress (33) -2.393470048000000e-04 -2.393470048000000e-04 5.000000000000000e-09 0.000000000000000e+00 PASS
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