Input 29-soc_solids.01-gs.inp

Commits > Commit d48128afc066bfe2b1bb5979f9ee62249e46c834 > Run spack_intel-2023a_serial

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 -5.973284100000000e-01 -5.973284200000000e-01 2.990000000000000e-07 9.999999939225290e-09 PASS
Hartree energy 5.947583100000000e-01 5.947583100000000e-01 2.970000000000000e-07 0.000000000000000e+00 PASS
Exchange energy -2.274638390000000e+00 -2.274638390000000e+00 1.140000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -4.433874000000000e-01 -4.433874000000000e-01 2.220000000000000e-06 0.000000000000000e+00 PASS
Kinetic energy 3.561985530000000e+00 3.561985530000000e+00 1.780000000000000e-07 0.000000000000000e+00 PASS
External energy -1.806299500000000e+00 -1.912891550000000e+00 1.170000000000000e-01 1.065920499999999e-01 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 5.100000000000000e-05 0.000000000000000e+00 PASS
Total Magnetic Moment - y 0.000000000000000e+00 0.000000000000000e+00 5.100000000000000e-05 0.000000000000000e+00 PASS
Total Magnetic Moment - z 0.000000000000000e+00 0.000000000000000e+00 5.100000000000000e-05 0.000000000000000e+00 PASS
x current sp 1 -1.831102413978420e-03 -1.831102248762410e-03 1.620000000000000e-10 -1.652160097100064e-10 FAIL
x current sp 2 -2.156037930614250e-03 -2.156037824733380e-03 2.020000000000000e-10 -1.058808700438174e-10 PASS
x current sp 3 3.368744293657710e-05 3.368726108602600e-05 2.430000000000000e-10 1.818505511038087e-10 PASS
x current sp 4 2.123695303127430e-05 2.123700053732240e-05 7.050000000000000e-11 -4.750604809978121e-11 PASS
z Force Local -1.912407500000000e-01 -1.912407500000000e-01 9.559999999999999e-09 0.000000000000000e+00 PASS
z Force NL 3.673272920000000e-03 -1.902631500000000e-02 2.500000000000000e-02 2.269958792000000e-02 PASS
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