Input 12-boron_nitride.01-gs.inp

Commits > Commit 7368b0b20aad13e0ecfc3e36ba5b1a9f5c3d54b1 > Run spack_foss-2023a_mpi_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 -6.995121939700000e+02 -6.995121933800000e+02 9.850000000000001e-07 -5.900000132896821e-07 PASS
Free energy -6.995121939700000e+02 -6.995121933800000e+02 9.850000000000001e-07 -5.900000132896821e-07 PASS
Ion-ion energy -1.086638361520000e+03 -1.086638361520000e+03 5.430000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -1.986545111400000e+02 -1.986545109600000e+02 3.810000000000000e-07 -1.800000006824121e-07 PASS
Hartree energy -5.242796932799999e+02 -5.242796937400001e+02 7.300000000000000e-07 4.600001375365537e-07 PASS
Exchange energy -1.748179225700000e+02 -1.748179225000000e+02 1.600000000000000e-07 -6.999999868639861e-08 PASS
Correlation energy -2.425111695000000e+01 -2.425111694000000e+01 1.210000000000000e-07 -1.000000082740371e-08 PASS
Kinetic energy 5.164739819700000e+02 5.164739815800000e+02 5.830000000000000e-07 3.899999683198985e-07 PASS
External energy 5.940008890700000e+02 5.940000000000000e+02 2.970000000000000e+01 8.890699999710705e-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) -8.156459980000000e-01 -8.156460560000000e-01 1.180000000000000e-07 5.799999991396021e-08 PASS
Force 1 (y) -1.768152680000000e-09 -1.825270940000000e-09 7.460000000000001e-11 5.711826000000001e-11 PASS
Force 1 (z) -5.203365760000000e-14 0.000000000000000e+00 1.000000000000000e-12 -5.203365760000000e-14 PASS
Force 2 (x) 8.156464780000000e-01 8.156464810000000e-01 1.130000000000000e-07 -3.000000026176508e-09 PASS
Force 2 (y) -1.406622740000000e-09 -1.452301755000000e-09 5.890000000000000e-11 4.567901500000005e-11 PASS
Force 2 (z) -1.227099580000000e-13 0.000000000000000e+00 1.000000000000000e-12 -1.227099580000000e-13 PASS
Force 3 (x) -8.156453330000000e-01 -8.156453640000000e-01 1.180000000000000e-07 3.100000001143854e-08 PASS
Force 3 (y) 3.629428690000000e-09 3.741391340000000e-09 1.430000000000000e-10 -1.119626500000001e-10 PASS
Force 3 (z) 6.811669410000000e-14 0.000000000000000e+00 1.000000000000000e-12 6.811669410000000e-14 PASS
Force 4 (x) 8.156448530000000e-01 8.156450380000000e-01 2.300000000000000e-07 -1.849999999858909e-07 PASS
Force 4 (y) -4.546532670000000e-10 -4.597082110000000e-10 2.700000000000000e-11 5.054944000000009e-12 PASS
Force 4 (z) -7.687705960000000e-14 0.000000000000000e+00 1.000000000000000e-12 -7.687705960000000e-14 PASS
Stress (11) 4.439397059000000e+00 4.439328060000000e+00 7.590000000000000e-05 6.899899999979198e-05 PASS
Stress (22) 2.269197330000000e+00 2.267762714000000e+00 1.580000000000000e-03 1.434616000000055e-03 PASS
Stress (12) 7.508159336000000e-17 2.371270863000000e-16 1.500000000000000e-07 -1.620454929400000e-16 PASS
Stress (21) 1.090302477000000e-16 1.939149828000000e-16 1.500000000000000e-07 -8.488473510000000e-17 PASS
Compare to other inputs