Input 10-vdw_d3_dna.01-gs_novdw.inp

Commits > Commit 119356330ffc33ec037b7259f31bc868121af1f1 > Run spack_foss-2023a_mpi_min

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-15 0.000000000000000e+00 PASS
van der Waals energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Partial charge 5 4.867000000000000e+00 4.867000000000000e+00 2.430000000000000e-02 0.000000000000000e+00 PASS
Partial charge 10 4.904000000000000e+00 4.904000000000000e+00 2.450000000000000e-02 0.000000000000000e+00 PASS
Partial charge 15 4.130000000000000e+00 4.130000000000000e+00 2.070000000000000e-01 0.000000000000000e+00 PASS
Partial charge 20 4.146000000000000e+00 4.146000000000000e+00 2.070000000000000e-02 0.000000000000000e+00 PASS
Partial charge 25 4.045000000000000e+00 4.045000000000000e+00 2.020000000000000e-02 0.000000000000000e+00 PASS
Partial charge 30 4.044000000000000e+00 4.064000000000000e+00 2.030000000000000e-02 -2.000000000000046e-02 PASS
Partial charge 35 5.971000000000000e+00 5.971000000000000e+00 2.990000000000000e-02 0.000000000000000e+00 PASS
Partial charge 40 9.820000000000000e-01 8.500000000000000e-01 4.250000000000000e-01 1.320000000000000e-01 PASS
Partial charge 45 1.007000000000000e+00 1.007000000000000e+00 5.030000000000000e-03 0.000000000000000e+00 PASS
Partial charge 50 9.970000000000000e-01 9.300000000000000e-01 4.650000000000000e-01 6.699999999999995e-02 PASS
Partial charge 55 9.960000000000000e-01 9.960000000000000e-01 4.980000000000000e-02 0.000000000000000e+00 PASS
Partial charge 60 9.990000000000000e-01 9.990000000000000e-01 5.000000000000000e-02 0.000000000000000e+00 PASS
Total energy -3.026901548400000e+02 -3.026901574400000e+02 3.690000000000000e-05 2.600000016172999e-06 PASS
Eigenvalues sum -8.567973180000000e+01 -8.567974830000000e+01 3.740000000000000e-05 1.650000000097407e-05 PASS
Hartree energy 3.356159324500000e+02 3.356159324500000e+02 1.680000000000000e-07 0.000000000000000e+00 PASS
Ion-ion energy 9.235785409000000e+01 9.235785409000000e+01 4.620000000000000e-07 0.000000000000000e+00 PASS
Int[n*v_xc] -1.115287766900000e+02 -1.115287766900000e+02 5.580000000000000e-08 0.000000000000000e+00 PASS
Exchange energy -7.459629826000000e+01 -7.459629826000000e+01 7.460000000000000e-13 0.000000000000000e+00 PASS
Correlation energy -1.068482310000000e+01 -1.068482310000000e+01 1.070000000000000e-13 1.776356839400250e-15 PASS
Kinetic energy 1.740769719600000e+02 1.740769719600000e+02 8.700000000000000e-08 2.842170943040401e-14 PASS
External energy -8.194597804400000e+02 -8.194597804400000e+02 4.100000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue 10 -9.697380000000000e-01 -9.697380000000000e-01 4.850000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 20 -7.419380000000000e-01 -7.419370000000000e-01 3.710000000000000e-05 -1.000000000028756e-06 PASS
Eigenvalue 30 -5.529050000000000e-01 -5.529050000000000e-01 2.760000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 40 -3.948640000000000e-01 -3.948640000000000e-01 1.970000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 50 -3.264290000000000e-01 -3.264290000000000e-01 1.630000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 60 -2.699120000000000e-01 -2.699120000000000e-01 1.350000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 70 -2.299490000000000e-01 -2.299490000000000e-01 1.150000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 80 -1.842300000000000e-01 -1.842300000000000e-01 9.210000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 90 -9.178799999999999e-02 -9.178800000000001e-02 9.179999999999999e-16 1.387778780781446e-17 PASS
Force 10 (x) 3.640419160000000e-01 3.640419160000000e-01 1.820000000000000e-08 0.000000000000000e+00 PASS
Force 10 (y) 6.608518520000000e-03 6.608500000000001e-03 3.300000000000000e-06 1.851999999972348e-08 PASS
Force 10 (z) 1.083145310000000e-01 1.083146030000000e-01 8.140000000000000e-08 -7.199999998985795e-08 PASS
Force 20 (x) -6.401304580000000e-03 -6.401304580000000e-03 3.200000000000000e-10 0.000000000000000e+00 PASS
Force 20 (y) -1.023563820000000e-02 -1.023563820000000e-02 5.120000000000000e-10 1.734723475976807e-18 PASS
Force 20 (z) 3.512599020000000e-02 3.512599020000001e-02 1.760000000000000e-09 -6.938893903907228e-18 PASS
Force 30 (x) 2.632906840000000e-02 2.632907340000000e-02 1.230000000000000e-08 -5.000000004307115e-09 PASS
Force 30 (y) -5.333179920000000e-03 -5.333179919999999e-03 2.670000000000000e-11 -8.673617379884035e-19 PASS
Force 30 (z) 1.827148490000000e-01 1.827148490000000e-01 9.139999999999999e-09 0.000000000000000e+00 PASS
Force 40 (x) -9.567471090000000e-02 -9.567471090000002e-02 4.780000000000000e-09 1.387778780781446e-17 PASS
Force 40 (y) -1.404002580000000e-03 -1.404001135000000e-03 1.260000000000000e-08 -1.444999999863916e-09 PASS
Force 40 (z) -1.089299460000000e-01 -1.089299460000000e-01 5.450000000000000e-09 0.000000000000000e+00 PASS
Force 50 (x) -3.597745890000000e-03 -3.597736220000000e-03 3.330000000000000e-08 -9.669999999958184e-09 PASS
Force 50 (y) -2.443862080000000e-03 -2.443862080000000e-03 1.220000000000000e-10 0.000000000000000e+00 PASS
Force 50 (z) 6.485598970000001e-02 6.485607835000000e-02 1.180000000000000e-07 -8.864999999358414e-08 PASS
Force 60 (x) -1.204824180000000e-01 -1.204824180000000e-01 6.020000000000000e-09 0.000000000000000e+00 PASS
Force 60 (y) -8.694939080000000e-04 -8.694996270000000e-04 1.600000000000000e-08 5.719000000024670e-09 PASS
Force 60 (z) 5.919581840000000e-02 5.919581840000000e-02 2.960000000000000e-09 0.000000000000000e+00 PASS
Compare to other inputs