Input 22-vdw_d3_stress.01-Be_hpc.inp

Commits > Commit 08a5f74afd5d598cfac916cc3bce9be78be030c2 > Run foss_cmake: [foss2022a-serial, foss-full]

Matches

Name Value Reference Precision Difference Status
Total energy -2.681542224000000e+01 -2.681542265000000e+01 4.510000000000000e-07 4.099999983964153e-07 PASS
Ion-ion energy -1.072082370000000e+01 -1.072082370000000e+01 5.360000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -1.448241067000000e+01 -1.448241101000000e+01 3.740000000000000e-07 3.399999979336599e-07 PASS
Hartree energy 2.826116990000000e+00 2.826117060000000e+00 1.410000000000000e-07 -7.000000001866624e-08 PASS
Int[n*v_xc] -5.476587470000000e+00 -5.476587520000001e+00 2.740000000000000e-07 5.000000058430487e-08 PASS
Exchange energy -3.930709110000000e+00 -3.930709140000000e+00 1.970000000000000e-07 2.999999981767587e-08 PASS
Correlation energy -3.066564600000000e-01 -3.066564600000000e-01 1.530000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 1.219103808000000e+01 1.219103826000000e+01 1.980000000000000e-07 -1.800000006824121e-07 PASS
External energy -2.684909533000000e+01 -2.684909557000000e+01 2.640000000000000e-07 2.399999985414070e-07 PASS
van der Waals energy -2.529279000000000e-02 -2.529279000000000e-02 1.260000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue 10 9.079010000000000e-01 9.084750000000000e-01 6.310000000000001e-04 -5.740000000000745e-04 PASS
Stress (11) 7.445469589000000e-04 7.445456858000000e-04 1.400000000000000e-09 1.273099999987010e-09 PASS
Stress (22) 7.445469589000000e-04 7.445456858000000e-04 1.400000000000000e-09 1.273099999987010e-09 PASS
Stress (33) 3.878769580000000e-03 3.878768120000000e-03 1.610000000000000e-09 1.459999999803979e-09 PASS
Stress (12) 4.517509052000000e-21 -1.129377263000000e-21 3.000000000000000e-20 5.646886315000000e-21 PASS
Stress (21) 4.517509052000000e-21 1.129377260000000e-21 1.620000000000000e-20 3.388131792000000e-21 PASS
Stress (23) 8.024708102000000e-36 9.625285670000001e-19 2.550000000000000e-18 -9.625285670000001e-19 PASS
Stress (32) 8.024708102000000e-36 9.942621500000001e-19 2.520000000000000e-18 -9.942621500000001e-19 PASS
Stress (31) 2.557875707000000e-35 -1.242793157000000e-18 2.990000000000000e-18 1.242793157000000e-18 PASS
Stress (13) 2.557875707000000e-35 -1.173019424000000e-18 3.080000000000000e-18 1.173019424000000e-18 PASS
Pressure (H/b^3) -1.789287830000000e-03 -1.789286490000000e-03 1.470000000000000e-09 -1.340000000066635e-09 PASS
Pressure (GPa) -5.264268471000000e+01 -5.264264542000000e+01 4.320000000000000e-05 -3.928999999658345e-05 PASS
vdW Stress (11) -2.387059073000000e-04 -2.387059073000000e-04 1.200000000000000e-12 0.000000000000000e+00 PASS
vdW Stress (22) -2.387059073000000e-04 -2.387059073000000e-04 1.200000000000000e-12 0.000000000000000e+00 PASS
vdW Stress (33) -2.393470048000000e-04 -2.393470048000000e-04 1.200000000000000e-12 2.710505431213761e-20 PASS
Compare to other inputs