Input 11-silicon_force.01-gs.inp

Commits > Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 > Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]

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 2.000000000000000e+00 2.000000000000000e+00 1.000000000000000e-08 0.000000000000000e+00 PASS
Reduced k-points 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-08 0.000000000000000e+00 PASS
Space group 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-08 0.000000000000000e+00 PASS
No. of symmetries 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-08 0.000000000000000e+00 PASS
Total energy -3.141015528000000e+01 -3.141015530000000e+01 1.570000000000000e-06 1.999999810209374e-08 PASS
Ion-ion energy -3.395408826000000e+01 -3.395408826000000e+01 1.700000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum 1.277361090000000e+00 1.277361040000000e+00 6.390000000000000e-08 5.000000014021566e-08 PASS
Hartree energy 1.892364250000000e+00 1.892364220000000e+00 9.460000000000000e-08 3.000000003972048e-08 PASS
Exchange energy -8.817965170000001e+00 -8.817965120000000e+00 4.410000000000000e-07 -5.000000058430487e-08 PASS
Correlation energy -1.554342270000000e+00 -1.554342270000000e+00 7.770000000000000e-08 0.000000000000000e+00 PASS
Kinetic energy 1.447675355000000e+01 1.447675342000000e+01 1.540000000000000e-07 1.300000000981072e-07 PASS
External energy -3.452877380000000e+00 -3.452877160000000e+00 2.200000000000000e-07 -2.199999995511348e-07 PASS
Force 1 (x) -7.660092250000000e-02 -7.660093500000001e-02 3.830000000000000e-08 1.250000000729834e-08 PASS
Force 1 (y) -9.693349710000000e-02 -9.693349530000001e-02 4.850000000000000e-09 -1.799999996277002e-09 PASS
Force 1 (z) -5.279707110000000e-02 -5.279708000000000e-02 2.640000000000000e-08 8.899999993927654e-09 PASS
Force 2 (x) 7.220559010000000e-03 7.220563100000001e-03 4.450000000000000e-09 -4.090000001004401e-09 PASS
Force 2 (y) -7.265078760000000e-04 -7.265252080000000e-04 1.910000000000000e-08 1.733200000002526e-08 PASS
Force 2 (z) -9.373116200000000e-03 -9.373126950000001e-03 1.180000000000000e-08 1.075000000128057e-08 PASS
Force 3 (x) 6.126100850000000e-03 6.126096599999999e-03 4.700000000000000e-09 4.250000000365073e-09 PASS
Force 3 (y) 3.925360570000000e-03 3.925376120000000e-03 1.710000000000000e-08 -1.555000000031531e-08 PASS
Force 3 (z) 5.727563000000000e-03 5.727592490000000e-03 3.240000000000000e-08 -2.949000000012497e-08 PASS
Force 4 (x) -1.284758540000000e-02 -1.284758700000000e-02 1.820000000000000e-09 1.600000000545609e-09 PASS
Force 4 (y) 8.422734950000000e-04 8.422663960000000e-04 7.810000000000000e-09 7.099000000039893e-09 PASS
Force 4 (z) 2.221563650000000e-03 2.221557390000000e-03 6.890000000000000e-09 6.260000000139765e-09 PASS
Force 5 (x) 5.410186660000000e-02 5.410186540000000e-02 2.710000000000000e-09 1.199999995205037e-09 PASS
Force 5 (y) 1.387741900000000e-01 1.387741860000000e-01 1.320000000000000e-08 3.999999997894577e-09 PASS
Force 5 (z) 7.430924020000000e-02 7.430923670000000e-02 3.850000000000000e-09 3.499999998157755e-09 PASS
Force 6 (x) -9.435883040000001e-03 -9.435872150000000e-03 1.200000000000000e-08 -1.089000000072116e-08 PASS
Force 6 (y) 3.005054850000000e-03 3.005051520000000e-03 3.670000000000000e-09 3.330000000138084e-09 PASS
Force 6 (z) -5.129591310000000e-03 -5.129594450000000e-03 3.450000000000000e-09 3.140000000463605e-09 PASS
Force 7 (x) 2.269470780000000e-02 2.269470080000000e-02 7.699999999999999e-09 6.999999996315509e-09 PASS
Force 7 (y) -3.127153960000000e-02 -3.127154740000000e-02 8.580000000000000e-09 7.800000000057761e-09 PASS
Force 7 (z) 2.675945570000000e-02 2.675945590000000e-02 1.340000000000000e-09 -2.000000026702864e-10 PASS
Force 8 (x) 8.741156650000000e-03 8.741168135000000e-03 1.260000000000000e-08 -1.148499999964470e-08 PASS
Force 8 (y) -1.761533480000000e-02 -1.761531480000000e-02 2.200000000000000e-08 -1.999999999988122e-08 PASS
Force 8 (z) -4.171804390000000e-02 -4.171804285000000e-02 7.760000000000000e-09 -1.050000003610663e-09 PASS
k-point 1 (x) 2.500000000000000e-01 2.500000000000000e-01 1.250000000000000e-01 0.000000000000000e+00 PASS
k-point 1 (y) 0.000000000000000e+00 0.000000000000000e+00 1.250000000000000e-01 0.000000000000000e+00 PASS
k-point 1 (z) 0.000000000000000e+00 0.000000000000000e+00 1.250000000000000e-01 0.000000000000000e+00 PASS
Eigenvalue 1 -2.617790000000000e-01 -2.617790000000000e-01 1.310000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 8 7.436600000000000e-02 7.436600000000000e-02 3.720000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 16 2.407800000000000e-01 2.407800000000000e-01 1.200000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 17 2.533710000000000e-01 2.533710000000000e-01 1.270000000000000e-05 0.000000000000000e+00 PASS
Compare to other inputs