Input 02-cu2_hgh.01_gs.inp

Commits > Commit 57f8ca8d342504024fed98c8f4356f69f5870627 > Run cuda-mpi-omp: [foss2022a-cuda-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -1.047477922500000e+02 -1.047477922600000e+02 5.240000000000000e-08 9.999993721976352e-09 PASS
Ion-ion energy 3.025000000000000e+01 3.025000000000000e+01 1.510000000000000e-01 0.000000000000000e+00 PASS
Eigenvalues sum -1.427562079000000e+01 -1.427562080000000e+01 7.140000000000000e-07 9.999999051046871e-09 PASS
Hartree energy 1.254766984800000e+02 1.254766984400000e+02 6.270000000000000e-08 3.999998909876012e-08 PASS
Int[n*v_xc] -1.990045914000000e+01 -1.990045914000000e+01 1.100000000000000e-08 3.552713678800501e-15 PASS
Exchange energy -1.375660836000000e+01 -1.375660836000000e+01 6.879999999999999e-08 0.000000000000000e+00 PASS
Correlation energy -1.389323760000000e+00 -1.389323760000000e+00 6.949999999999999e-08 0.000000000000000e+00 PASS
Kinetic energy 1.495742624500000e+02 1.495742624250000e+02 2.750000000000000e-08 2.499999141036824e-08 PASS
External energy -3.949028210700000e+02 -3.949028210000000e+02 1.970000000000000e-07 -6.999999868639861e-08 PASS
Eigenvalue 1 -2.046222000000000e+00 -2.046222000000000e+00 2.050000000000000e-14 0.000000000000000e+00 PASS
Eigenvalue 2 -2.046000000000000e+00 -2.046000000000000e+00 1.020000000000000e-02 4.440892098500626e-16 PASS
Eigenvalue 3 -7.768330000000000e-01 -7.768330000000000e-01 3.880000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 4 -7.471970000000000e-01 -7.471970000000000e-01 3.740000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 5 -2.988120000000000e-01 -2.988120000000000e-01 1.490000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 6 -2.681740000000000e-01 -2.681740000000000e-01 2.680000000000000e-15 0.000000000000000e+00 PASS
Eigenvalue 7 -2.681740000000000e-01 -2.681740000000000e-01 2.680000000000000e-15 0.000000000000000e+00 PASS
Eigenvalue 8 -2.142310000000000e-01 -2.142310000000000e-01 1.070000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 9 -2.142310000000000e-01 -2.142310000000000e-01 1.070000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 10 -1.545930000000000e-01 -1.545930000000000e-01 7.730000000000001e-06 0.000000000000000e+00 PASS
Eigenvalue 11 -1.042410000000000e-01 -1.042410000000000e-01 5.210000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 12 -8.014200000000000e-02 -8.014200000000000e-02 4.010000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 13 -6.344700000000000e-02 -6.344700000000000e-02 6.340000000000000e-16 0.000000000000000e+00 PASS
Force 1 x -6.707241110000001e-11 3.024648536500000e-10 4.210000000000000e-10 -3.695372647500000e-10 PASS
Force 1 y -2.149014410000000e-10 -1.382041600000000e-08 5.370000000000000e-08 1.360551455900000e-08 PASS
Force 1 z -6.020798050000000e-02 -6.020798280000000e-02 3.020000000000000e-09 2.300000002952718e-09 PASS
Force 2 x 3.647722870000000e-11 5.778437180000000e-11 2.500000000000000e-11 -2.130714310000000e-11 PASS
Force 2 y -1.252245710000000e-10 -1.592245410000000e-08 5.130000000000000e-08 1.579722952900000e-08 PASS
Force 2 z 6.020798930000000e-02 6.020798840000000e-02 3.010000000000000e-09 8.999999981385010e-10 PASS
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