Input 12-boron_nitride.01-gs.inp

Commits > Commit 7a2cd2a0801cf0c9aaf759ff5aac90b0fe91b5f6 > Run spack_foss-2022a_cuda_serial

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 -7.004666170900000e+02 -7.004666172100000e+02 1.210000000000000e-06 1.199999815071351e-07 PASS
Free energy -7.004666170900000e+02 -7.004666172100000e+02 1.210000000000000e-06 1.199999815071351e-07 PASS
Ion-ion energy -1.086638361520000e+03 -1.086638361520000e+03 5.430000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -1.989878869700000e+02 -1.989878870700000e+02 4.620000000000000e-07 9.999999406318238e-08 PASS
Hartree energy -5.236158373200000e+02 -5.236158373600000e+02 8.630000000000000e-07 4.000003173132427e-08 PASS
Exchange energy -1.749451067700000e+02 -1.749451067600000e+02 1.430000000000000e-07 -1.000000793283107e-08 PASS
Correlation energy -2.425818494000000e+01 -2.425818494000000e+01 1.210000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 5.188810445300001e+02 5.188810440800000e+02 1.270000000000000e-06 4.500000159168849e-07 PASS
External energy 5.901098056900000e+02 5.940000000000000e+02 2.970000000000000e+01 -3.890194309999970e+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 -4.592766000000000e+00 -4.592766000000000e+00 2.300000000000000e-05 0.000000000000000e+00 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) 1.732220243000000e-15 2.371270863000000e-16 1.500000000000000e-07 1.495093156700000e-15 PASS
Stress (21) 1.698189815000000e-15 1.939149828000000e-16 1.500000000000000e-07 1.504274832200000e-15 PASS
Stress (11) 4.346177158000000e+00 4.346177150000000e+00 2.170000000000000e-07 7.999999773744548e-09 PASS
Stress (22) 2.160889443000000e+00 2.160889428000000e+00 1.540000000000000e-08 1.499999990883794e-08 PASS
Force 1 (x) -4.928676190000000e-01 -4.928675130000000e-01 3.100000000000000e-07 -1.059999999997174e-07 PASS
Force 1 (y) -2.166226590000000e-09 -2.157790290000000e-09 4.300000000000000e-11 -8.436300000000086e-12 PASS
Force 1 (z) -1.016553310000000e-13 0.000000000000000e+00 1.000000000000000e-12 -1.016553310000000e-13 PASS
Force 2 (x) 4.928677630000000e-01 4.928676640000000e-01 3.710000000000000e-07 9.900000003115750e-08 PASS
Force 2 (y) -1.756251020000000e-09 -1.748721390000000e-09 2.890000000000000e-11 -7.529629999999876e-12 PASS
Force 2 (z) -2.041423470000000e-14 0.000000000000000e+00 1.000000000000000e-12 -2.041423470000000e-14 PASS
Force 3 (x) -4.928668460000000e-01 -4.928667390000000e-01 1.710000000000000e-07 -1.070000000269467e-07 PASS
Force 3 (y) 5.164996190000000e-09 5.145920740000000e-09 6.750000000000000e-11 1.907545000000010e-11 PASS
Force 3 (z) -5.856189190000000e-14 0.000000000000000e+00 1.000000000000000e-12 -5.856189190000000e-14 PASS
Force 4 (x) 4.928667020000000e-01 4.928666100000000e-01 2.460000000000000e-07 9.200000000708641e-08 PASS
Force 4 (y) -1.242518570000000e-09 -1.238737890000000e-09 2.210000000000000e-11 -3.780680000000094e-12 PASS
Force 4 (z) 3.232297670000000e-13 0.000000000000000e+00 1.000000000000000e-12 3.232297670000000e-13 PASS
Compare to other inputs