Input 22-vdw_d3_stress.01-Be_hpc.inp

Commits > Commit c7ac96946c926bee5c46ca4221093c1f60753f5a > Run spack_foss-2023a_valgrind

Matches

Name Value Reference Precision Difference Status
Total energy -2.663147447000000e+01 -2.663147368000000e+01 1.910000000000000e-06 -7.900000014160469e-07 PASS
Ion-ion energy -1.072082370000000e+01 -1.072082370000000e+01 5.360000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -1.430454064000000e+01 -1.430454004000000e+01 1.680000000000000e-06 -6.000000016825879e-07 PASS
Hartree energy 2.808161040000000e+00 2.808160820000000e+00 2.580000000000000e-07 2.199999995511348e-07 PASS
Int[n*v_xc] -5.429691350000000e+00 -5.429691239999999e+00 2.710000000000000e-07 -1.100000002196566e-07 PASS
Exchange energy -3.895537090000000e+00 -3.895537000000000e+00 1.950000000000000e-07 -8.999999989711682e-08 PASS
Correlation energy -3.068105700000000e-01 -3.068105700000000e-01 1.530000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 1.199236318000000e+01 1.199236257000000e+01 6.710000000000000e-07 6.100000007336348e-07 PASS
External energy -2.648353383000000e+01 -2.648353308000000e+01 8.250000000000000e-07 -7.499999981064320e-07 PASS
van der Waals energy -2.529279000000000e-02 -2.529279000000000e-02 1.260000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue 10 9.009870000000000e-01 9.013460000000000e-01 6.080000000000000e-04 -3.589999999999982e-04 PASS
Stress (11) -5.118368470000000e-04 -5.118319586000000e-04 5.380000000000000e-09 -4.888400000004241e-09 PASS
Stress (22) -5.016088547999999e-04 -5.016037000000000e-04 5.670000000000000e-09 -5.154799999937225e-09 PASS
Stress (33) 1.182658317000000e-03 1.182662115000000e-03 4.410000000000000e-09 -3.797999999785931e-09 PASS
Stress (12) 8.857701099999999e-06 8.858381031000001e-06 8.130000000000000e-10 -6.799310000016854e-10 PASS
Stress (21) 8.857701099999999e-06 8.858381031000001e-06 8.130000000000000e-10 -6.799310000016854e-10 PASS
Stress (23) 4.830726902000000e-19 -5.492114310000000e-19 2.700000000000000e-18 1.032284121200000e-18 PASS
Stress (32) 4.838397058000000e-19 -5.173643740000001e-19 2.660000000000000e-18 1.001204079800000e-18 PASS
Stress (31) -5.937616616000000e-19 -3.239596280000000e-19 2.430000000000000e-18 -2.698020336000000e-19 PASS
Stress (13) -4.406917649000000e-19 -3.739424690000000e-19 2.200000000000000e-18 -6.674929590000002e-20 PASS
Pressure (H/b^3) -5.640420500000000e-05 -5.640885380000001e-05 5.110000000000000e-09 4.648800000007537e-09 PASS
Pressure (GPa) -1.659469610000000e+00 -1.659606380000000e+00 1.500000000000000e-04 1.367700000001193e-04 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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