Input 13-primitive.02-graphene.inp

Commits > Commit 3f59639a2c09960e9ce8b923e2789a20396f5ecf > Run spack_foss-2023a_serial_debug

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -1.145702049000000e+01 -1.145702067000000e+01 1.980000000000000e-07 1.800000006824121e-07 PASS
Ion-ion energy -1.980012852000000e+01 -1.980012852000000e+01 9.900000000000000e-08 -3.552713678800501e-15 PASS
Exchange energy -3.036479260000000e+00 -3.036479260000000e+00 1.520000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -4.385007800000000e-01 -4.385007800000000e-01 2.190000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -4.007711470000000e+00 -4.007711580000000e+00 2.000000000000000e-07 1.100000002196566e-07 PASS
Hartree energy -1.128227469000000e+01 -1.128227461000000e+01 8.799999999999999e-08 -7.999999951380232e-08 PASS
Kinetic energy 8.317271699999999e+00 8.317271600000000e+00 4.160000000000000e-06 9.999999939225290e-08 PASS
External energy 1.478308974000000e+01 1.478308974000000e+01 7.390000000000001e-08 0.000000000000000e+00 PASS
k-point 26 (x) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
k-point 26 (y) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
k-point 26 (z) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 1 -8.751180000000000e-01 -8.751290000000000e-01 4.380000000000000e-05 1.100000000009427e-05 PASS
Eigenvalue 2 -4.495570000000000e-01 -4.495570000000000e-01 2.250000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 3 -2.814100000000000e-01 -2.814100000000000e-01 1.410000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 4 -2.814100000000000e-01 -2.814100000000000e-01 1.410000000000000e-04 0.000000000000000e+00 PASS
k-point 34 (x) 3.333330000000000e-01 3.333330000000000e-01 1.670000000000000e-05 0.000000000000000e+00 PASS
k-point 34 (y) 3.333330000000000e-01 3.333330000000000e-01 1.670000000000000e-05 0.000000000000000e+00 PASS
k-point 34 (z) 0.000000000000000e+00 0.000000000000000e+00 1.670000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 1 -6.213900000000000e-01 -6.213900000000000e-01 3.110000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 2 -6.206360000000000e-01 -6.206360000000000e-01 3.100000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 3 -5.601110000000000e-01 -5.601110000000000e-01 2.800000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 4 -1.676820000000000e-01 -1.676820000000000e-01 8.379999999999999e-06 0.000000000000000e+00 PASS
Compare to other inputs