Input 29-soc_solids.01-gs.inp

Commits > Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc > Run address-sanitizer: [foss2023a-serial, ci-foss-full]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total k-points 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Space group 1.660000000000000e+02 1.660000000000000e+02 1.000000000000000e-04 0.000000000000000e+00 PASS
No. of symmetries 1.200000000000000e+01 1.200000000000000e+01 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -1.119711367000000e+01 -1.119711367000000e+01 5.600000000000000e-08 0.000000000000000e+00 PASS
Ion-ion energy -1.082953223000000e+01 -1.082953223000000e+01 5.410000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -5.973283900000000e-01 -5.973283900000000e-01 2.990000000000000e-07 0.000000000000000e+00 PASS
Hartree energy 5.947583300000000e-01 5.947583300000000e-01 2.970000000000000e-07 0.000000000000000e+00 PASS
Exchange energy -2.274638410000000e+00 -2.274638410000000e+00 1.140000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -4.433873900000000e-01 -4.433873900000000e-01 2.220000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 3.561985570000000e+00 3.561985570000000e+00 1.780000000000000e-07 0.000000000000000e+00 PASS
External energy -1.806299540000000e+00 -1.806299540000000e+00 9.029999999999999e-08 0.000000000000000e+00 PASS
Eigenvalue 1 -3.082720000000000e-01 -3.082720000000000e-01 1.540000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 2 -3.082720000000000e-01 -3.082720000000000e-01 1.540000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 4 -1.897950000000000e-01 -1.897950000000000e-01 9.490000000000001e-06 0.000000000000000e+00 PASS
Eigenvalue 5 2.023900000000000e-02 2.023900000000000e-02 1.010000000000000e-05 0.000000000000000e+00 PASS
Total Magnetic Moment - x 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total Magnetic Moment - y 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total Magnetic Moment - z 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
x current sp 1 -1.831101515378810e-03 -1.831101515378660e-03 1.760000000000000e-16 -1.500535806719938e-16 PASS
x current sp 2 -2.156037970658180e-03 -2.156037970658850e-03 7.920000000000000e-16 6.700369425960417e-16 PASS
x current sp 3 3.368701081183230e-05 3.368701081166630e-05 1.910000000000000e-16 1.659981288711088e-16 PASS
x current sp 4 2.123731376874740e-05 2.123731376883800e-05 1.050000000000000e-16 -9.060203217010898e-17 PASS
z Force Local -1.912408060000000e-01 -1.912408060000000e-01 9.559999999999999e-09 0.000000000000000e+00 PASS
z Force NL 3.673266090000000e-03 3.673266090000000e-03 1.840000000000000e-10 0.000000000000000e+00 PASS
Compare to other inputs