Input 12-boron_nitride.01-gs.inp

Commits > Commit babc485c55a2119a415aa56305cb49f398154cb7 > Run spack_foss-2023a_serial_omp

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total k-points 4.000000000000000e+00 4.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Reduced k-points 4.000000000000000e+00 4.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Space group 1.870000000000000e+02 1.870000000000000e+02 1.000000000000000e-04 0.000000000000000e+00 PASS
No. of symmetries 4.000000000000000e+00 4.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -6.995121938700000e+02 -6.995121933800000e+02 9.850000000000001e-07 -4.900000476482091e-07 PASS
Free energy -6.995121938700000e+02 -6.995121933800000e+02 9.850000000000001e-07 -4.900000476482091e-07 PASS
Ion-ion energy -1.086638361520000e+03 -1.086638361520000e+03 5.430000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -1.986545111700000e+02 -1.986545109600000e+02 3.810000000000000e-07 -2.099999960591958e-07 PASS
Hartree energy -5.242796934199999e+02 -5.242796937400001e+02 7.300000000000000e-07 3.200001401637564e-07 PASS
Exchange energy -1.748179225400000e+02 -1.748179225000000e+02 1.600000000000000e-07 -4.000000330961484e-08 PASS
Correlation energy -2.425111695000000e+01 -2.425111694000000e+01 1.210000000000000e-07 -1.000000082740371e-08 PASS
Kinetic energy 5.164739817700000e+02 5.164739815800000e+02 5.830000000000000e-07 1.900000370369526e-07 PASS
External energy 5.940008893800000e+02 5.940000000000000e+02 2.970000000000000e+01 8.893799999896146e-04 PASS
Entropy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Fermi energy -1.384443000000000e+00 -1.384443000000000e+00 6.920000000000000e-06 -2.220446049250313e-16 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 -2.303039500000000e+01 -2.303039400000000e+01 1.150000000000000e-05 -9.999999974752427e-07 PASS
Eigenvalue 8 -4.550159000000000e+00 -4.550159000000000e+00 2.280000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 9 -1.057931000000000e+00 -1.057931000000000e+00 5.290000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 10 9.706939999999999e-01 9.706939999999999e-01 4.850000000000000e-05 0.000000000000000e+00 PASS
k-point 4 (x) 5.000000000000000e-01 5.000000000000000e-01 2.500000000000000e+00 0.000000000000000e+00 PASS
k-point 4 (y) 5.000000000000000e-01 5.000000000000000e-01 2.500000000000000e+00 0.000000000000000e+00 PASS
k-point 4 (z) 0.000000000000000e+00 0.000000000000000e+00 2.500000000000000e+00 0.000000000000000e+00 PASS
Eigenvalue 1 -1.969227200000000e+01 -1.969227200000000e+01 9.850000000000001e-06 0.000000000000000e+00 PASS
Eigenvalue 8 -7.384997000000000e+00 -7.384997000000000e+00 3.690000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 9 -1.039236000000000e+00 -1.039236000000000e+00 5.200000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 10 -1.039236000000000e+00 -1.039236000000000e+00 5.200000000000000e-06 0.000000000000000e+00 PASS
Force 1 (x) -8.156460320000000e-01 -8.156460560000000e-01 1.180000000000000e-07 2.399999998736746e-08 PASS
Force 1 (y) -1.773951160000000e-09 -1.825270940000000e-09 7.460000000000001e-11 5.131978000000004e-11 PASS
Force 1 (z) 2.035055670000000e-14 0.000000000000000e+00 1.000000000000000e-12 2.035055670000000e-14 PASS
Force 2 (x) 8.156465389999999e-01 8.156464810000000e-01 1.130000000000000e-07 5.799999991396021e-08 PASS
Force 2 (y) -1.410948400000000e-09 -1.452301755000000e-09 5.890000000000000e-11 4.135335500000002e-11 PASS
Force 2 (z) -9.088266600000000e-14 0.000000000000000e+00 1.000000000000000e-12 -9.088266600000000e-14 PASS
Force 3 (x) -8.156453860000000e-01 -8.156453640000000e-01 1.180000000000000e-07 -2.200000004393132e-08 PASS
Force 3 (y) 3.648722250000000e-09 3.741391340000000e-09 1.430000000000000e-10 -9.266909000000014e-11 PASS
Force 3 (z) 1.158153810000000e-13 0.000000000000000e+00 1.000000000000000e-12 1.158153810000000e-13 PASS
Force 4 (x) 8.156448780000000e-01 8.156450380000000e-01 2.300000000000000e-07 -1.600000000268054e-07 PASS
Force 4 (y) -4.638226820000000e-10 -4.597082110000000e-10 2.700000000000000e-11 -4.114471000000002e-12 PASS
Force 4 (z) -4.528327190000000e-14 0.000000000000000e+00 1.000000000000000e-12 -4.528327190000000e-14 PASS
Stress (11) 4.439397073000000e+00 4.439328060000000e+00 7.590000000000000e-05 6.901300000006216e-05 PASS
Stress (22) 2.269197331000000e+00 2.267762714000000e+00 1.580000000000000e-03 1.434617000000138e-03 PASS
Stress (12) 7.633392762000000e-16 2.371270863000000e-16 1.500000000000000e-07 5.262121899000000e-16 PASS
Stress (21) 7.201271727000000e-16 1.939149828000000e-16 1.500000000000000e-07 5.262121899000001e-16 PASS
Compare to other inputs