Input 21-magnon.01-gs.inp

Commits > Commit 6fea4ae0129736a1dfe4fc8183ca68b9f7403b45 > Run intel_mpi_omp_autotools: [intel2022a-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 -1.239098608700000e+02 -1.239098609200000e+02 8.250000000000000e-08 4.999999703159119e-08 PASS
Ion-ion energy -7.831680646000000e+01 -7.831680646000000e+01 3.920000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -1.743911908000000e+01 -1.743911910000000e+01 8.720000000000000e-07 1.999999810209374e-08 PASS
Hartree energy 2.857300970000000e+01 2.857300972000000e+01 1.430000000000000e-07 -1.999999810209374e-08 PASS
Exchange energy -1.562985608000000e+01 -1.562985608000000e+01 7.810000000000000e-08 1.776356839400250e-15 PASS
Correlation energy -1.341657960000000e+00 -1.341657960000000e+00 6.710000000000000e-08 0.000000000000000e+00 PASS
Kinetic energy 5.146093102000000e+01 5.146093104000001e+01 2.570000000000000e-07 -2.000000876023478e-08 PASS
External energy -1.086554811200000e+02 -1.086554811900000e+02 9.900000000000000e-08 6.999999868639861e-08 PASS
Total xc torque x 9.093000000000000e-31 1.760000000000000e-30 2.890000000000000e-29 -8.506999999999998e-31 PASS
Total xc torque y 9.093000000000000e-31 1.760000000000000e-30 2.890000000000000e-29 -8.506999999999998e-31 PASS
Total xc torque z 9.093000000000000e-31 1.760000000000000e-30 2.890000000000000e-29 -8.506999999999998e-31 PASS
k-point 2 (x) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
k-point 2 (y) 5.000000000000000e-01 5.000000000000000e-01 1.000000000000000e-04 0.000000000000000e+00 PASS
k-point 2 (z) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 1 -3.262886000000000e+00 -3.262886000000000e+00 1.630000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 2 -3.255390000000000e+00 -3.255390000000000e+00 1.630000000000000e-04 4.440892098500626e-16 PASS
Eigenvalue 3 -1.932548000000000e+00 -1.932548000000000e+00 9.660000000000001e-06 2.220446049250313e-16 PASS
Eigenvalue 4 -1.924243000000000e+00 -1.924243000000000e+00 9.619999999999999e-06 0.000000000000000e+00 PASS
Eigenval in k-space 2.000000000000000e+00 2.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Eigenval in k-space 2.000000000000000e+00 2.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Eigenval in k-space 2.000000000000000e+00 2.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Eigenval in k-space 8.000000000000000e+00 8.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Compare to other inputs