Input 12-vdw_solid_c6.01-gs_diamond.inp

Commits > Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e > Run GCI_foss-cmake: [foss2022a-serial, foss-full]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -1.131916462000000e+01 -1.131916462000000e+01 5.660000000000000e-08 -1.776356839400250e-15 PASS
Eigenvalues sum -6.090021400000000e-01 -6.090021400000000e-01 3.050000000000000e-07 0.000000000000000e+00 PASS
Hartree energy 1.070875980000000e+00 1.070875980000000e+00 5.350000000000000e-08 0.000000000000000e+00 PASS
Ion-ion energy -1.073490075000000e+01 -1.073490075000000e+01 5.370000000000000e-08 0.000000000000000e+00 PASS
Exchange energy -3.239826140000000e+00 -3.239826140000000e+00 1.620000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -3.538030400000000e-01 -3.538030400000000e-01 1.770000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 9.016034630000000e+00 9.016034630000000e+00 4.510000000000000e-07 0.000000000000000e+00 PASS
External energy -7.063260230000000e+00 -7.063260230000000e+00 3.530000000000000e-07 0.000000000000000e+00 PASS
van der Waals energy -1.438789000000000e-02 -1.438789000000000e-02 7.190000000000000e-08 0.000000000000000e+00 PASS
C6 eff C1-C1 3.671660000000000e+01 3.671540000000000e+01 1.840000000000000e-03 1.200000000004309e-03 PASS
C6 eff C1-C2 3.679520000000000e+01 3.679400000000000e+01 1.840000000000000e-02 1.200000000004309e-03 PASS
C6 eff C2-C1 3.679520000000000e+01 3.679400000000000e+01 1.840000000000000e-02 1.200000000004309e-03 PASS
C6 eff C2-C2 3.687390000000000e+01 3.687270000000000e+01 1.840000000000000e-03 1.199999999997203e-03 PASS
Force C1 (x) -6.421225530000000e-07 -6.421225520000000e-07 3.210000000000000e-14 -1.000000003627494e-15 PASS
Force C1 (y) -6.421225530000000e-07 -6.421225539999999e-07 3.210000000000000e-14 9.999998977483753e-16 PASS
Force C1 (z) -6.421225520000000e-07 -6.421225539999999e-07 3.210000000000000e-14 1.999999901375869e-15 PASS
Force C2 (x) 6.421225530000000e-07 6.421225520000000e-07 3.210000000000000e-14 1.000000003627494e-15 PASS
Force C2 (y) 6.421225530000000e-07 6.421225539999999e-07 3.210000000000000e-14 -9.999998977483753e-16 PASS
Force C2 (z) 6.421225520000000e-07 6.421225539999999e-07 3.210000000000000e-14 -1.999999901375869e-15 PASS
Compare to other inputs