Input 10-berkeleygw.01-gs.inp

Commits > Commit 119356330ffc33ec037b7259f31bc868121af1f1 > Run spack_intel-2022a_impi_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 8.000000000000000e+00 8.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -3.177955063000000e+01 -3.177955062000000e+01 4.400000000000000e-08 -9.999997274690031e-09 PASS
Ion-ion energy -3.143120280000000e+01 -3.143120280000000e+01 1.570000000000000e-06 0.000000000000000e+00 PASS
Eigenvalues sum -1.066113240000000e+00 -1.066113240000000e+00 5.330000000000000e-08 0.000000000000000e+00 PASS
Hartree energy 2.212394640000000e+00 2.212394640000000e+00 1.110000000000000e-07 0.000000000000000e+00 PASS
Exchange energy -8.139282370000000e+00 -8.139282359999999e+00 4.070000000000000e-07 -1.000000082740371e-08 PASS
Correlation energy -1.500230220000000e+00 -1.500230220000000e+00 7.500000000000000e-08 2.220446049250313e-16 PASS
Kinetic energy 1.247882257000000e+01 1.247882256000000e+01 6.240000000000000e-08 1.000000082740371e-08 PASS
External energy -5.400052350000000e+00 -5.400000000000000e+00 2.700000000000000e+00 -5.234999999981227e-05 PASS
WFN 3.379640000000000e+05 3.379640000000000e+05 1.690000000000000e+01 0.000000000000000e+00 PASS
RHO 4.181200000000000e+04 4.181200000000000e+04 2.090000000000000e+01 0.000000000000000e+00 PASS
VXC 4.181200000000000e+04 4.181200000000000e+04 2.090000000000000e+01 0.000000000000000e+00 PASS
vxc k 1 z 2.500000000000000e-01 2.500000000000000e-01 1.250000000000000e-01 0.000000000000000e+00 PASS
vxc k 1 diag 1.800000000000000e+01 1.800000000000000e+01 1.000000000000000e-01 0.000000000000000e+00 PASS
vxc k 1 offdiag 3.240000000000000e+02 3.240000000000000e+02 1.000000000000000e-01 0.000000000000000e+00 PASS
vxc k 1 2 Re -1.077446028000000e+01 -1.077446028000000e+01 5.390000000000000e-08 1.776356839400250e-15 PASS
vxc k 1 2 Im 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-10 0.000000000000000e+00 PASS
vxc k 1 8 8 Re -1.067157992000000e+01 -1.067157991500000e+01 5.500000000000000e-09 -4.999998637345016e-09 PASS
vxc k 1 8 8 Im 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-10 0.000000000000000e+00 PASS
vxc k 2 z 2.500000000000000e-01 2.500000000000000e-01 1.250000000000000e-01 0.000000000000000e+00 PASS
vxc k 2 diag 1.800000000000000e+01 1.800000000000000e+01 1.000000000000000e-01 0.000000000000000e+00 PASS
vxc k 2 offdiag 3.240000000000000e+02 3.240000000000000e+02 1.000000000000000e-01 0.000000000000000e+00 PASS
vxc k 1 1 Re -1.067157992000000e+01 -1.067157991500000e+01 5.500000000000000e-09 -4.999998637345016e-09 PASS
vxc k 1 1 Im 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-08 0.000000000000000e+00 PASS
k-point 1 (x) 2.500000000000000e-01 2.500000000000000e-01 1.250000000000000e-01 0.000000000000000e+00 PASS
k-point 1 (y) 2.500000000000000e-01 2.500000000000000e-01 1.250000000000000e-01 0.000000000000000e+00 PASS
k-point 1 (z) 2.500000000000000e-01 2.500000000000000e-01 1.250000000000000e-01 0.000000000000000e+00 PASS
Eigenvalue 1 -2.572350000000000e-01 -2.572350000000000e-01 1.290000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 8 8.479000000000000e-03 8.498000000000000e-03 4.250000000000000e-05 -1.899999999999992e-05 PASS
Eigenvalue 16 1.232310000000000e-01 1.232310000000000e-01 6.160000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 18 1.961810000000000e-01 1.961810000000000e-01 9.809999999999999e-06 0.000000000000000e+00 PASS
k-point 2 (x) -2.500000000000000e-01 -2.500000000000000e-01 1.250000000000000e-01 0.000000000000000e+00 PASS
k-point 2 (y) 2.500000000000000e-01 2.500000000000000e-01 1.250000000000000e-01 0.000000000000000e+00 PASS
k-point 2 (z) 2.500000000000000e-01 2.500000000000000e-01 1.250000000000000e-01 0.000000000000000e+00 PASS
Eigenvalue 1 -2.572350000000000e-01 -2.572350000000000e-01 1.290000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 8 8.479000000000000e-03 8.498000000000000e-03 4.250000000000000e-05 -1.899999999999992e-05 PASS
Eigenvalue 16 1.232310000000000e-01 1.232310000000000e-01 6.160000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 18 1.961810000000000e-01 1.961810000000000e-01 9.809999999999999e-06 0.000000000000000e+00 PASS
Compare to other inputs