Input 22-vdw_d3_stress.01-Be_hpc.inp

Commits > Commit d48128afc066bfe2b1bb5979f9ee62249e46c834 > Run spack_intel-2022a_impi_omp

Matches

Name Value Reference Precision Difference Status
Total energy -2.663147477000000e+01 -2.663147368000000e+01 1.910000000000000e-06 -1.090000001369162e-06 PASS
Ion-ion energy -1.072082370000000e+01 -1.072082370000000e+01 5.360000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -1.430454104000000e+01 -1.430454004000000e+01 1.680000000000000e-06 -1.000000001027956e-06 PASS
Hartree energy 2.808160920000000e+00 2.808160820000000e+00 2.580000000000000e-07 9.999999983634211e-08 PASS
Int[n*v_xc] -5.429691290000000e+00 -5.429691239999999e+00 2.710000000000000e-07 -5.000000058430487e-08 PASS
Exchange energy -3.895537050000000e+00 -3.895537000000000e+00 1.950000000000000e-07 -5.000000014021566e-08 PASS
Correlation energy -3.068105700000000e-01 -3.068105700000000e-01 1.530000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 1.199236287000000e+01 1.199236257000000e+01 6.710000000000000e-07 2.999999999531155e-07 PASS
External energy -2.648353345000000e+01 -2.648353308000000e+01 8.250000000000000e-07 -3.699999986395142e-07 PASS
van der Waals energy -2.529279000000000e-02 -2.529279000000000e-02 1.260000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue 10 9.009940000000000e-01 9.013460000000000e-01 6.080000000000000e-04 -3.520000000000190e-04 PASS
Stress (11) -5.118353462000000e-04 -5.118319586000000e-04 5.380000000000000e-09 -3.387599999994662e-09 PASS
Stress (22) -5.016066074000000e-04 -5.016037000000000e-04 5.670000000000000e-09 -2.907400000005250e-09 PASS
Stress (33) 1.182659449000000e-03 1.182662115000000e-03 4.410000000000000e-09 -2.665999999972371e-09 PASS
Stress (12) 8.858347636999999e-06 8.858381031000001e-06 8.130000000000000e-10 -3.339400000149312e-11 PASS
Stress (21) 8.858347636999999e-06 8.858381031000001e-06 8.130000000000000e-10 -3.339400000149312e-11 PASS
Stress (23) 9.797785011000000e-19 -5.492114310000000e-19 2.700000000000000e-18 1.528989932100000e-18 PASS
Stress (32) 1.107965700000000e-18 -5.173643740000001e-19 2.660000000000000e-18 1.625330074000000e-18 PASS
Stress (31) 5.097956715000000e-19 -3.239596280000000e-19 2.430000000000000e-18 8.337552995000000e-19 PASS
Stress (13) 2.567600932000000e-19 -3.739424690000000e-19 2.200000000000000e-18 6.307025622000001e-19 PASS
Pressure (H/b^3) -5.640583170000000e-05 -5.640885380000001e-05 5.110000000000000e-09 3.022100000005007e-09 PASS
Pressure (GPa) -1.659517470000000e+00 -1.659606380000000e+00 1.500000000000000e-04 8.891000000010862e-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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