Input 12-boron_nitride.01-gs.inp

Commits > Commit daa93de2f371acc02c8ba320d7b5759725cfd1f4 > Run eb_foss-2022a_mpi

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 -6.995121925200000e+02 -6.995121933800000e+02 9.850000000000001e-07 8.600000001024455e-07 PASS
Free energy -6.995121925200000e+02 -6.995121933800000e+02 9.850000000000001e-07 8.600000001024455e-07 PASS
Ion-ion energy -1.086638361520000e+03 -1.086638361520000e+03 5.430000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -1.986545107100000e+02 -1.986545109600000e+02 3.460000000000000e-07 2.499999993688107e-07 PASS
Hartree energy -5.242796943600000e+02 -5.242796937400001e+02 7.040000000000000e-07 -6.199999234013376e-07 PASS
Exchange energy -1.748179224000000e+02 -1.748179225000000e+02 1.160000000000000e-07 1.000000224848918e-07 PASS
Correlation energy -2.425111694000000e+01 -2.425111694000000e+01 1.210000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 5.164739810900001e+02 5.164739815800000e+02 5.830000000000000e-07 -4.899999339613714e-07 PASS
External energy 5.940008908400000e+02 5.940000000000000e+02 2.970000000000000e+01 8.908400000109395e-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) -8.156461630000000e-01 -8.156460560000000e-01 1.180000000000000e-07 -1.070000000824578e-07 PASS
Force 1 (y) -1.851233620000000e-09 -1.825270940000000e-09 7.460000000000001e-11 -2.596267999999993e-11 PASS
Force 1 (z) -1.101522510000000e-13 0.000000000000000e+00 1.000000000000000e-12 -1.101522510000000e-13 PASS
Force 2 (x) 8.156464800000000e-01 8.156464810000000e-01 1.130000000000000e-07 -1.000000082740371e-09 PASS
Force 2 (y) -1.471776550000000e-09 -1.452301755000000e-09 5.890000000000000e-11 -1.947479499999989e-11 PASS
Force 2 (z) -3.719546230000000e-13 0.000000000000000e+00 1.000000000000000e-12 -3.719546230000000e-13 PASS
Force 3 (x) -8.156453440000000e-01 -8.156453640000000e-01 5.120000000000000e-08 1.999999998947288e-08 PASS
Force 3 (y) 3.795326090000000e-09 3.741391340000000e-09 1.430000000000000e-10 5.393474999999990e-11 PASS
Force 3 (z) -2.511924070000000e-14 0.000000000000000e+00 1.000000000000000e-12 -2.511924070000000e-14 PASS
Force 4 (x) 8.156450270000000e-01 8.156450380000000e-01 2.300000000000000e-07 -1.100000002196566e-08 PASS
Force 4 (y) -4.723159200000000e-10 -4.597082110000000e-10 2.660000000000000e-11 -1.260770900000001e-11 PASS
Force 4 (z) -2.414044000000000e-13 0.000000000000000e+00 1.000000000000000e-12 -2.414044000000000e-13 PASS
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