Input 12-boron_nitride.01-gs.inp

Commits > Commit 49118372ba86b967cc9f5fccbbf24835f53b10d7 > Run spack_foss-2023a_serial_opt

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 -7.004666176900000e+02 -7.004666172100000e+02 1.210000000000000e-06 -4.800000397153781e-07 PASS
Free energy -7.004666176900000e+02 -7.004666172100000e+02 1.210000000000000e-06 -4.800000397153781e-07 PASS
Ion-ion energy -1.086638361520000e+03 -1.086638361520000e+03 5.430000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -1.989878872900000e+02 -1.989878870700000e+02 4.620000000000000e-07 -2.200000039920269e-07 PASS
Hartree energy -5.236158370300000e+02 -5.236158373600000e+02 8.630000000000000e-07 3.300000344097498e-07 PASS
Exchange energy -1.749451068200000e+02 -1.749451067600000e+02 1.430000000000000e-07 -6.000001917527698e-08 PASS
Correlation energy -2.425818494000000e+01 -2.425818494000000e+01 1.210000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 5.188810449200000e+02 5.188810440800000e+02 1.270000000000000e-06 8.399999842367833e-07 PASS
External energy 5.901098050500000e+02 5.940000000000000e+02 2.970000000000000e+01 -3.890194950000023e+00 PASS
Entropy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Fermi energy -1.358085000000000e+00 -1.358085000000000e+00 6.790000000000000e-06 0.000000000000000e+00 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 -2.301721800000000e+01 -2.301721800000000e+01 1.150000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 8 -4.592767000000000e+00 -4.592766000000000e+00 2.300000000000000e-05 -1.000000000139778e-06 PASS
Eigenvalue 9 -8.833820000000000e-01 -8.833820000000000e-01 4.420000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 10 9.623100000000000e-01 9.623100000000000e-01 4.810000000000000e-04 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 -1.969038500000000e+01 -1.969038500000000e+01 9.850000000000001e-06 0.000000000000000e+00 PASS
Eigenvalue 8 -7.385557000000000e+00 -7.385557000000000e+00 3.690000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 9 -8.661180000000001e-01 -8.661180000000001e-01 4.330000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 10 -8.661180000000001e-01 -8.661180000000001e-01 4.330000000000000e-05 0.000000000000000e+00 PASS
Stress (12) 3.174362179000000e-16 2.371270863000000e-16 1.500000000000000e-07 8.030913160000001e-17 PASS
Stress (21) 2.742241144000000e-16 1.939149828000000e-16 1.500000000000000e-07 8.030913159999998e-17 PASS
Stress (11) 4.346177130000000e+00 4.346177150000000e+00 2.170000000000000e-07 -1.999999987845058e-08 PASS
Stress (22) 2.160889439000000e+00 2.160889428000000e+00 1.540000000000000e-08 1.100000002196566e-08 PASS
Force 1 (x) -4.928674490000000e-01 -4.928675130000000e-01 3.100000000000000e-07 6.399999996631323e-08 PASS
Force 1 (y) -2.148396690000000e-09 -2.157790290000000e-09 4.300000000000000e-11 9.393600000000016e-12 PASS
Force 1 (z) -1.760619960000000e-13 0.000000000000000e+00 1.000000000000000e-12 -1.760619960000000e-13 PASS
Force 2 (x) 4.928675920000000e-01 4.928676640000000e-01 3.710000000000000e-07 -7.199999996210238e-08 PASS
Force 2 (y) -1.744509290000000e-09 -1.748721390000000e-09 2.890000000000000e-11 4.212100000000182e-12 PASS
Force 2 (z) -6.704069570000000e-13 0.000000000000000e+00 1.000000000000000e-12 -6.704069570000000e-13 PASS
Force 3 (x) -4.928665840000000e-01 -4.928667390000000e-01 1.710000000000000e-07 1.550000000016816e-07 PASS
Force 3 (y) 5.140534190000000e-09 5.145920740000000e-09 6.750000000000000e-11 -5.386549999999850e-12 PASS
Force 3 (z) -7.214140919999999e-14 0.000000000000000e+00 1.000000000000000e-12 -7.214140919999999e-14 PASS
Force 4 (x) 4.928664400000000e-01 4.928666100000000e-01 2.460000000000000e-07 -1.699999999660307e-07 PASS
Force 4 (y) -1.247628220000000e-09 -1.238737890000000e-09 2.210000000000000e-11 -8.890330000000185e-12 PASS
Force 4 (z) -6.015932320000000e-13 0.000000000000000e+00 1.000000000000000e-12 -6.015932320000000e-13 PASS
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