Input 21-magnon.01-gs.inp

Commits > Commit babc485c55a2119a415aa56305cb49f398154cb7 > Run spack_foss-2022a_cuda_mpi_omp

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -1.239099407300000e+02 -1.239099407200000e+02 6.200000000000000e-08 -1.000000793283107e-08 PASS
Ion-ion energy -7.831680646000000e+01 -7.831680646000000e+01 3.920000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -1.743748914000000e+01 -1.743748915000000e+01 8.720000000000000e-08 9.999997274690031e-09 PASS
Hartree energy 2.857334635000000e+01 2.857334633000000e+01 1.430000000000000e-07 2.000000165480742e-08 PASS
Exchange energy -1.563081873000000e+01 -1.563081873000000e+01 7.820000000000000e-08 1.776356839400250e-15 PASS
Correlation energy -1.341674330000000e+00 -1.341674330000000e+00 6.710000000000000e-08 0.000000000000000e+00 PASS
Kinetic energy 5.145799828000000e+01 5.145799826500001e+01 2.600000000000000e-08 1.499999058296453e-08 PASS
External energy -1.086519858300000e+02 -1.086519858000000e+02 7.000000000000000e-08 -2.999999537678377e-08 PASS
Total xc torque x 1.975000000000000e-30 1.760000000000000e-30 2.890000000000000e-29 2.150000000000004e-31 PASS
Total xc torque y 1.975000000000000e-30 1.760000000000000e-30 2.890000000000000e-29 2.150000000000004e-31 PASS
Total xc torque z 1.975000000000000e-30 1.760000000000000e-30 2.890000000000000e-29 2.150000000000004e-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 -3.263765000000000e+00 -3.263765000000000e+00 1.630000000000000e-05 4.440892098500626e-16 PASS
Eigenvalue 2 -3.256268000000000e+00 -3.256268000000000e+00 1.630000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 3 -1.932061000000000e+00 -1.932061000000000e+00 9.660000000000001e-06 0.000000000000000e+00 PASS
Eigenvalue 4 -1.923750000000000e+00 -1.923750000000000e+00 9.619999999999999e-05 -2.220446049250313e-16 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
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