Input 07-noncollinear.01-U5-gs.inp

Commits > Commit 6fea4ae0129736a1dfe4fc8183ca68b9f7403b45 > Run foss-cmake-zen4: [foss2023a-serial, foss-min]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-08 0.000000000000000e+00 PASS
Total k-points 4.000000000000000e+00 4.000000000000000e+00 1.000000000000000e-08 0.000000000000000e+00 PASS
Reduced k-points 2.000000000000000e+00 2.000000000000000e+00 1.000000000000000e-08 0.000000000000000e+00 PASS
Total energy -1.208940827700000e+02 -1.208940827000000e+02 7.150000000000000e-08 -6.999999868639861e-08 PASS
Ion-ion energy -8.995635274999999e+01 -8.995635274999999e+01 9.000000000000000e-13 0.000000000000000e+00 PASS
Eigenvalues sum -5.517645230000000e+00 -5.517646200000001e+00 1.070000000000000e-06 9.700000003221021e-07 PASS
Hartree energy 3.413301171000000e+01 3.413301060000001e+01 1.230000000000000e-06 1.109999992365829e-06 PASS
Exchange energy -1.981910574000000e+01 -1.981910554000000e+01 2.200000000000000e-07 -1.999999987845058e-07 PASS
Correlation energy -2.002183930000000e+00 -2.002183910000000e+00 2.200000000000000e-08 -2.000000032253979e-08 PASS
Kinetic energy 1.709447851600000e+02 1.709447810300000e+02 4.540000000000000e-06 4.130000007762646e-06 PASS
External energy -2.143056694900000e+02 -2.143056643850000e+02 5.620000000000000e-06 -5.105000013827521e-06 PASS
Hubbard energy 1.114318400000000e-01 1.114317600000000e-01 8.250000000000000e-08 7.999999999952490e-08 PASS
k-point 1 (x) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
k-point 1 (y) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
k-point 1 (z) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 1 -5.553500000000000e-01 -5.553500000000000e-01 2.780000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 8 -4.826120000000000e-01 -4.826120000000000e-01 2.410000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 16 -3.104850000000000e-01 -3.104850000000000e-01 1.550000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 17 -3.293000000000000e-02 -3.293000000000000e-02 3.290000000000000e-16 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
Local Magnetic Moment (Ni1) 1.812388000000000e+00 1.812388500000000e+00 5.500000000000000e-07 -4.999999998478444e-07 PASS
Local Magnetic Moment (Ni2) -1.812388000000000e+00 -1.812388500000000e+00 5.500000000000000e-07 4.999999998478444e-07 PASS
Local Magnetic Moment (O1) 0.000000000000000e+00 0.000000000000000e+00 2.200000000000000e-06 0.000000000000000e+00 PASS
Local Magnetic Moment (O2) 0.000000000000000e+00 0.000000000000000e+00 2.200000000000000e-06 0.000000000000000e+00 PASS
Occupation Ni2 up-down 3d4 6.019300000000000e-04 6.019600000000000e-04 3.010000000000000e-07 -3.000000000003868e-08 PASS
Occupation Ni2 up-down 3d5 -4.623730900000000e-01 -4.623731000000000e-01 2.310000000000000e-07 9.999999994736442e-09 PASS
Force 1 (x) 3.308722450000000e-24 6.044312350000000e-13 6.620000000000000e-12 -6.044312349966912e-13 PASS
Force 1 (y) 8.271806130000000e-25 6.027895000000000e-13 6.620000000000000e-12 -6.027894999991728e-13 PASS
Force 1 (z) 1.378634350000000e-24 1.280813500000000e-13 1.170000000000000e-10 -1.280813499986214e-13 PASS
Force 2 (x) 3.308722450000000e-24 6.026180899999999e-13 6.620000000000000e-12 -6.026180899966912e-13 PASS
Force 2 (y) 8.271806130000000e-25 6.048425450000000e-13 6.620000000000000e-12 -6.048425449991728e-13 PASS
Force 2 (z) 1.378634350000000e-24 1.401213000000000e-13 1.170000000000000e-10 -1.401212999986214e-13 PASS
Force 3 (x) 5.514537420000000e-25 1.229849220000000e-07 2.120000000000000e-07 -1.229849220000000e-07 PASS
Force 3 (y) -1.351061670000000e-23 1.229849210000000e-07 2.120000000000000e-07 -1.229849210000000e-07 PASS
Force 3 (z) -1.378634350000000e-24 -1.229675720000000e-07 2.120000000000000e-07 1.229675720000000e-07 PASS
Force 4 (x) -7.168898639999999e-24 -1.229870900000000e-07 2.120000000000000e-07 1.229870900000000e-07 PASS
Force 4 (y) 1.185625540000000e-23 -1.229870900000000e-07 2.120000000000000e-07 1.229870900000000e-07 PASS
Force 4 (z) -1.378634350000000e-24 1.229815050000000e-07 2.120000000000000e-07 -1.229815050000000e-07 PASS
Compare to other inputs