Input 12-boron_nitride.01-gs.inp

Commits > Commit 85779d3dd9ec6e18544835020e079bae8c405b87 > Run spack_foss-2023a_valgrind

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 -6.995121928300000e+02 -6.995121928400000e+02 1.590000000000000e-06 1.000000793283107e-08 PASS
Free energy -6.995121928300000e+02 -6.995121928400000e+02 1.590000000000000e-06 1.000000793283107e-08 PASS
Ion-ion energy -1.086638361520000e+03 -1.086638361520000e+03 5.430000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -1.986545106900000e+02 -1.986545109600000e+02 3.810000000000000e-07 2.700000152344728e-07 PASS
Hartree energy -5.242796940200000e+02 -5.242796943000000e+02 1.330000000000000e-06 2.799999947455944e-07 PASS
Exchange energy -1.748179224400000e+02 -1.748179224000000e+02 2.370000000000000e-07 -4.000000330961484e-08 PASS
Correlation energy -2.425111694000000e+01 -2.425111694000000e+01 1.210000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 5.164739813000000e+02 5.164739812900000e+02 9.020000000000000e-07 1.000000793283107e-08 PASS
External energy 5.940008903500000e+02 5.940000000000000e+02 2.970000000000000e+01 8.903499999632913e-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 -2.303039400000000e+01 -2.303039400000000e+01 1.150000000000000e-05 0.000000000000000e+00 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) -8.156461250000000e-01 -8.156460000000000e-01 4.080000000000000e-05 -1.250000000174722e-07 PASS
Force 1 (y) -1.838596560000000e-09 -1.825270940000000e-09 7.460000000000001e-11 -1.332561999999992e-11 PASS
Force 1 (z) 2.066371700000000e-13 0.000000000000000e+00 1.000000000000000e-12 2.066371700000000e-13 PASS
Force 2 (x) 8.156464390000000e-01 8.156464810000000e-01 1.130000000000000e-07 -4.200000003340421e-08 PASS
Force 2 (y) -1.463308290000000e-09 -1.452301755000000e-09 5.890000000000000e-11 -1.100653499999992e-11 PASS
Force 2 (z) -2.497129410000000e-13 0.000000000000000e+00 1.000000000000000e-12 -2.497129410000000e-13 PASS
Force 3 (x) -8.156453940000000e-01 -8.156453640000000e-01 1.180000000000000e-07 -3.000000003972048e-08 PASS
Force 3 (y) 3.782301450000000e-09 3.741391340000000e-09 1.430000000000000e-10 4.091010999999947e-11 PASS
Force 3 (z) 3.250557570000000e-14 0.000000000000000e+00 1.000000000000000e-12 3.250557570000000e-14 PASS
Force 4 (x) 8.156450800000000e-01 8.156450380000000e-01 2.300000000000000e-07 4.200000003340421e-08 PASS
Force 4 (y) -4.803965990000000e-10 -4.597082110000000e-10 2.700000000000000e-11 -2.068838800000003e-11 PASS
Force 4 (z) -2.160102470000000e-13 0.000000000000000e+00 1.000000000000000e-12 -2.160102470000000e-13 PASS
Stress (11) 4.439397076000000e+00 4.439328060000000e+00 7.590000000000000e-05 6.901599999942221e-05 PASS
Stress (22) 2.269197351000000e+00 2.267762714000000e+00 1.580000000000000e-03 1.434637000000016e-03 PASS
Stress (12) 4.369586760000000e-16 2.371270863000000e-16 1.500000000000000e-07 1.998315897000000e-16 PASS
Stress (21) 3.937465725000000e-16 1.939149828000000e-16 1.500000000000000e-07 1.998315897000000e-16 PASS
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