Input 02-cu2_hgh.01_gs.inp

Commits > Commit 94d58911903c32860449c62a795f2d74d19217f9 > Run foss_mpi_omp_autotools: [foss2023a-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -8.285887065000000e+01 -8.285887065999999e+01 4.140000000000000e-08 9.999993721976352e-09 PASS
Ion-ion energy 3.025000000000000e+01 3.025000000000000e+01 1.510000000000000e-01 0.000000000000000e+00 PASS
Eigenvalues sum -6.028887290000000e+00 -6.028887210000001e+00 3.010000000000000e-07 -7.999999951380232e-08 PASS
Hartree energy 1.110700087500000e+02 1.110700000000000e+02 5.550000000000000e-02 8.749999992119228e-06 PASS
Int[n*v_xc] -1.678775957000000e+01 -1.678775956000000e+01 8.390000000000000e-08 -9.999997274690031e-09 PASS
Exchange energy -1.147675796000000e+01 -1.147675796000000e+01 5.740000000000000e-08 0.000000000000000e+00 PASS
Correlation energy -1.320976220000000e+00 -1.320976220000000e+00 6.600000000000000e-08 0.000000000000000e+00 PASS
Kinetic energy 9.499183369000001e+01 9.499183353000001e+01 4.750000000000000e-07 1.599999990276046e-07 PASS
External energy -3.063729789100000e+02 -3.063729789400000e+02 1.530000000000000e-07 3.000002379849320e-08 PASS
Eigenvalue 1 -4.167720000000000e-01 -4.167720000000000e-01 2.080000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue 2 -3.169260000000000e-01 -3.169260000000000e-01 1.580000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 3 -3.107340000000000e-01 -3.107340000000000e-01 1.550000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 4 -2.981390000000000e-01 -2.981390000000000e-01 1.490000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 5 -2.963170000000000e-01 -2.963170000000000e-01 1.480000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 6 -2.678760000000000e-01 -2.678760000000000e-01 1.340000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 7 -2.678760000000000e-01 -2.678760000000000e-01 1.340000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 8 -2.225380000000000e-01 -2.225380000000000e-01 1.110000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 9 -2.156480000000000e-01 -2.156480000000000e-01 1.080000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 10 -2.049840000000000e-01 -2.049840000000000e-01 1.020000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 11 -1.974760000000000e-01 -1.974760000000000e-01 9.870000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 12 -1.974760000000000e-01 -1.974760000000000e-01 9.870000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 13 -8.095900000000000e-02 -8.095900000000000e-02 4.050000000000000e-05 0.000000000000000e+00 PASS
Force 1 x 4.187792220000000e-09 7.106282590000000e-09 4.310000000000000e-09 -2.918490370000001e-09 PASS
Force 1 y 1.179557900000000e-08 -1.382041600000000e-08 5.370000000000000e-08 2.561599500000000e-08 PASS
Force 1 z -2.641601790000000e-01 -2.641602720000000e-01 1.050000000000000e-07 9.299999997880448e-08 PASS
Force 2 x 2.268723260000000e-09 6.056657920000001e-09 4.610000000000000e-09 -3.787934660000000e-09 PASS
Force 2 y 1.212405540000000e-08 -1.592245410000000e-08 5.130000000000000e-08 2.804650950000000e-08 PASS
Force 2 z 2.641600640000000e-01 2.641600250000000e-01 9.180000000000000e-08 3.900000000722770e-08 PASS
Compare to other inputs