Input 22-berry.01-cubic_Si_gs.inp

Commits > Commit e7de9bbf531ff65a0d18444fdbe173713a455724 > Run foss-cmake-zen4: [foss2023a-mpi, foss-full-mpi]

Matches

Name Value Reference Precision Difference Status
Total k-points 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Reduced k-points 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Space group 2.270000000000000e+02 2.270000000000000e+02 1.000000000000000e-04 0.000000000000000e+00 PASS
No. of symmetries 2.400000000000000e+01 2.400000000000000e+01 1.000000000000000e-04 0.000000000000000e+00 PASS
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -3.131293429000000e+01 -3.131293424000000e+01 1.570000000000000e-07 -5.000000058430487e-08 PASS
Ion-ion energy -3.143120280000000e+01 -3.143120280000000e+01 1.570000000000000e-06 0.000000000000000e+00 PASS
Eigenvalues sum -3.578855900000000e-01 -3.578855600000000e-01 1.790000000000000e-07 -2.999999998420932e-08 PASS
Hartree energy 2.491436700000000e+00 2.491436670000000e+00 1.250000000000000e-07 2.999999981767587e-08 PASS
Exchange energy -8.250642409999999e+00 -8.250642400000000e+00 4.130000000000000e-07 -9.999999051046871e-09 PASS
Correlation energy -1.508385250000000e+00 -1.508385240000000e+00 7.540000000000000e-08 -9.999999939225290e-09 PASS
Kinetic energy 1.298898495000000e+01 1.298898491000000e+01 6.490000000000001e-08 3.999999975690116e-08 PASS
External energy -5.603125310000000e+00 -5.603125250000000e+00 2.800000000000000e-07 -6.000000052353016e-08 PASS
Compare to other inputs