Input 02-xc_2d.gga_b88.inp

Commits > Commit 3f3300a09a325083399ad405019c399609c6d1c2 > Run cuda-serial: [foss2022a-cuda-mpi]

Matches

Name Value Reference Precision Difference Status
GGA 2D B88 eigenvalue 1 up (libxc5) 2.031570200000000e+01 7.582170000000000e-01 1.000000000000000e-04 1.955748500000000e+01 FAIL
GGA 2D B88 eigenvalue 2 up (libxc5) 6.433620000000001e+01 9.341450000000000e-01 1.000000000000000e-04 6.340205500000000e+01 FAIL
GGA 2D B88 eigenvalue 1 dn 2.057038000000000e+01 1.169397000000000e+00 1.000000000000000e-04 1.940098300000000e+01 FAIL
GGA 2D B88 eigenvalue 2 dn 6.527344300000000e+01 1.224726000000000e+00 1.000000000000000e-04 6.404871700000000e+01 FAIL
GGA 2D B88 Exchange (libxc5) -1.782508300000000e-01 -6.547465600000000e-01 1.000000000000000e-04 4.764957300000000e-01 FAIL
GGA 2D B88 Int[n*v_xc] (libxc5) -2.635468600000000e-01 -9.617432100000000e-01 1.000000000000000e-04 6.981963499999999e-01 FAIL
Compare to other inputs