Input 12-boron_nitride.01-gs.inp

Commits > Commit babc485c55a2119a415aa56305cb49f398154cb7 > Run spack_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 -6.995121939600000e+02 -6.995121933800000e+02 9.850000000000001e-07 -5.800000053568510e-07 PASS
Free energy -6.995121939600000e+02 -6.995121933800000e+02 9.850000000000001e-07 -5.800000053568510e-07 PASS
Ion-ion energy -1.086638361520000e+03 -1.086638361520000e+03 5.430000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -1.986545112400000e+02 -1.986545109600000e+02 3.810000000000000e-07 -2.799999947455944e-07 PASS
Hartree energy -5.242796933900000e+02 -5.242796937400001e+02 7.300000000000000e-07 3.500000502754119e-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 5.164739818500000e+02 5.164739815800000e+02 5.830000000000000e-07 2.699999868127634e-07 PASS
External energy 5.940008893000000e+02 5.940000000000000e+02 2.970000000000000e+01 8.893000000398388e-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) -8.156459480000000e-01 -8.156460560000000e-01 1.180000000000000e-07 1.079999999431536e-07 PASS
Force 1 (y) -1.774746500000000e-09 -1.825270940000000e-09 7.460000000000001e-11 5.052444000000008e-11 PASS
Force 1 (z) 4.045164930000000e-14 0.000000000000000e+00 1.000000000000000e-12 4.045164930000000e-14 PASS
Force 2 (x) 8.156464910000000e-01 8.156464810000000e-01 1.130000000000000e-07 9.999999939225290e-09 PASS
Force 2 (y) -1.410752220000000e-09 -1.452301755000000e-09 5.890000000000000e-11 4.154953500000002e-11 PASS
Force 2 (z) -1.378431780000000e-13 0.000000000000000e+00 1.000000000000000e-12 -1.378431780000000e-13 PASS
Force 3 (x) -8.156453720000000e-01 -8.156453640000000e-01 1.180000000000000e-07 -7.999999995789153e-09 PASS
Force 3 (y) 3.647778060000000e-09 3.741391340000000e-09 1.430000000000000e-10 -9.361328000000019e-11 PASS
Force 3 (z) 1.053720780000000e-13 0.000000000000000e+00 1.000000000000000e-12 1.053720780000000e-13 PASS
Force 4 (x) 8.156448290000000e-01 8.156450380000000e-01 2.300000000000000e-07 -2.089999999732584e-07 PASS
Force 4 (y) -4.622793330000000e-10 -4.597082110000000e-10 2.700000000000000e-11 -2.571121999999986e-12 PASS
Force 4 (z) -7.980549700000000e-15 0.000000000000000e+00 1.000000000000000e-12 -7.980549700000000e-15 PASS
Stress (11) 4.439397065000000e+00 4.439328060000000e+00 7.590000000000000e-05 6.900499999940024e-05 PASS
Stress (22) 2.269197333000000e+00 2.267762714000000e+00 1.580000000000000e-03 1.434619000000303e-03 PASS
Stress (12) -6.022543125000000e-16 2.371270863000000e-16 1.500000000000000e-07 -8.393813988000000e-16 PASS
Stress (21) -5.683056582000000e-16 1.939149828000000e-16 1.500000000000000e-07 -7.622206410000000e-16 PASS
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