Input 10-vdw_d3_dna.02-gs_d3.inp

Commits > Commit dd0acda4415b0ab64c529ca4a26922f9782edb94 > Run spack_foss-2022a_ppc

Matches

Name Value Reference Precision Difference Status
van der Waals energy -1.168774800000000e-01 -1.168774800000000e-01 5.840000000000000e-08 0.000000000000000e+00 PASS
Total energy -3.028060296700000e+02 -3.028060295050000e+02 1.810000000000000e-07 -1.649999603614560e-07 PASS
Ion-ion energy 9.235785409000000e+01 9.235785409000000e+01 4.620000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -8.567960545000000e+01 -8.567960545000000e+01 4.280000000000000e-07 0.000000000000000e+00 PASS
Hartree energy 3.356150015300000e+02 3.356150013750000e+02 1.700000000000000e-07 1.549999524286250e-07 PASS
Int[n*v_xc] -1.115285509200000e+02 -1.115285509600000e+02 5.580000000000000e-08 4.000000330961484e-08 PASS
Exchange energy -7.459613553000000e+01 -7.459613555999999e+01 3.730000000000000e-07 2.999999537678377e-08 PASS
Correlation energy -1.068481469000000e+01 -1.068481469000000e+01 5.340000000000000e-08 0.000000000000000e+00 PASS
Kinetic energy 1.740758270100000e+02 1.740758272200000e+02 2.370000000000000e-07 -2.099999960591958e-07 PASS
External energy -8.194568873600000e+02 -8.194568874000000e+02 4.100000000000000e-07 4.000003173132427e-08 PASS
Eigenvalue 10 -9.697430000000000e-01 -9.697380000000000e-01 4.850000000000000e-05 -5.000000000032756e-06 PASS
Eigenvalue 20 -7.419390000000000e-01 -7.419380000000000e-01 3.710000000000000e-05 -1.000000000028756e-06 PASS
Eigenvalue 30 -5.529040000000000e-01 -5.529050000000000e-01 2.760000000000000e-05 1.000000000028756e-06 PASS
Eigenvalue 40 -3.948620000000000e-01 -3.948640000000000e-01 1.970000000000000e-05 2.000000000002000e-06 PASS
Eigenvalue 50 -3.264270000000000e-01 -3.264290000000000e-01 1.630000000000000e-05 2.000000000002000e-06 PASS
Eigenvalue 60 -2.699120000000000e-01 -2.699120000000000e-01 1.350000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 70 -2.299470000000000e-01 -2.299490000000000e-01 1.150000000000000e-05 1.999999999974245e-06 PASS
Eigenvalue 80 -1.842290000000000e-01 -1.842300000000000e-01 9.210000000000000e-05 1.000000000001000e-06 PASS
Eigenvalue 90 -9.178799999999999e-02 -9.178800000000001e-02 9.179999999999999e-16 1.387778780781446e-17 PASS
Eigenvalue 100 3.995600000000000e-02 3.995400000000000e-02 2.000000000000000e-05 1.999999999995061e-06 PASS
Eigenvalue 110 9.971500000000000e-02 9.971500000000000e-02 4.990000000000000e-05 0.000000000000000e+00 PASS
Force 10 (x) 3.639099300000000e-01 3.639099200000000e-01 1.820000000000000e-07 9.999999994736442e-09 PASS
Force 10 (y) 6.779866940000000e-03 6.779863320000000e-03 3.990000000000000e-09 3.620000000280343e-09 PASS
Force 10 (z) 1.080074860000000e-01 1.080074920000000e-01 6.600000000000000e-09 -5.999999996841865e-09 PASS
Force 20 (x) -7.091192200000000e-03 -7.091202920000000e-03 1.180000000000000e-08 1.072000000053308e-08 PASS
Force 20 (y) -1.064246460000000e-02 -1.064247030000000e-02 6.270000000000000e-09 5.699999999775329e-09 PASS
Force 20 (z) 3.256542800000000e-02 3.256541700000001e-02 1.630000000000000e-08 1.099999999421009e-08 PASS
Force 30 (x) 2.618822380000000e-02 2.618823600000000e-02 1.350000000000000e-08 -1.219999999982346e-08 PASS
Force 30 (y) -5.632215410000000e-03 -5.632216420000001e-03 1.110000000000000e-09 1.010000000301048e-09 PASS
Force 30 (z) 1.829664000000000e-01 1.829664000000000e-01 9.150000000000000e-07 0.000000000000000e+00 PASS
Force 40 (x) -9.578083190000000e-02 -9.578082610000001e-02 6.380000000000000e-09 -5.799999994171579e-09 PASS
Force 40 (y) -1.315966800000000e-03 -1.315967700000000e-03 9.730000000000001e-10 8.999999998732244e-10 PASS
Force 40 (z) -1.090915290000000e-01 -1.090915280000000e-01 5.450000000000000e-09 -1.000000013351432e-09 PASS
Force 50 (x) -3.454542880000000e-03 -3.454538480000000e-03 4.840000000000000e-09 -4.399999999765702e-09 PASS
Force 50 (y) -2.522688440000000e-03 -2.522688900000000e-03 5.120000000000000e-10 4.600000003303351e-10 PASS
Force 50 (z) 6.501823010000000e-02 6.501823210000000e-02 3.250000000000000e-09 -1.999999998947288e-09 PASS
Force 60 (x) -1.205639910000000e-01 -1.205639840000000e-01 7.699999999999999e-09 -6.999999996315509e-09 PASS
Force 60 (y) -7.290979900000000e-04 -7.290984600000000e-04 5.150000000000000e-10 4.699999999651164e-10 PASS
Force 60 (z) 5.926535100000000e-02 5.926535200000001e-02 2.960000000000000e-08 -1.000000006412538e-09 PASS
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