Input 10-intersite.01-Na2.inp

Commits > Commit 9c5e1a9ae4a97d24a493b8c6c0caa96edfef5d41 > Run foss_cmake: [foss2022a-serial, 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 energy -3.145237000000000e-01 -3.145237300000000e-01 1.570000000000000e-07 2.999999998420932e-08 PASS
Ion-ion energy 1.666666700000000e-01 1.666666700000000e-01 8.330000000000001e-09 0.000000000000000e+00 PASS
Eigenvalues sum -2.821821100000000e-01 -2.821821700000000e-01 1.410000000000000e-07 6.000000002392980e-08 PASS
Hartree energy 4.703058200000000e-01 4.703058300000000e-01 2.350000000000000e-07 -9.999999994736442e-09 PASS
Exchange energy -2.078317700000000e-01 -2.078317800000000e-01 1.040000000000000e-07 9.999999994736442e-09 PASS
Correlation energy -5.984599000000000e-02 -5.984599000000001e-02 2.990000000000000e-07 6.938893903907228e-18 PASS
Kinetic energy 2.038320700000000e-01 2.038320400000000e-01 1.020000000000000e-07 3.000000001196490e-08 PASS
External energy -9.532146200000000e-01 -9.532145800000000e-01 4.770000000000000e-07 -3.999999997894577e-08 PASS
Hubbard energy 6.556410999999999e-02 6.556410999999999e-02 3.280000000000000e-07 0.000000000000000e+00 PASS
Max abs force 1.079360180000000e-02 1.079360150000000e-02 5.400000000000000e-09 3.000000005359826e-10 PASS
Total force -6.418476860000000e-17 -2.072994560000000e-16 3.980000000000000e-16 1.431146874000000e-16 PASS
Ueff 3d Na1 2.318730000000000e-01 2.318730000000000e-01 1.160000000000000e-05 0.000000000000000e+00 PASS
Ueff 3d Na2 2.318730000000000e-01 2.318730000000000e-01 1.160000000000000e-05 0.000000000000000e+00 PASS
V Na1-Na2 8.008300000000000e-02 8.008300000000002e-02 4.000000000000000e-05 -1.387778780781446e-17 PASS
Compare to other inputs