Converged in 17 iterations to a total energy of -693.7962 eV

Initialising basis set for model.

Reinitialising basis set for current geometry.

Continuing from previous run without ground state wavefunction.

Continuing from previous run with ground state density.

Info: CALCULATE_STRESS modified from T to F

Info: XC_FUNCTIONAL modified from PBE to HSE03

Warning: attempt to modify CUT_OFF_ENERGY not allowed

Warning: attempt to modify FINE_GRID_SCALE not allowed

Info: FINITE_BASIS_CORR modified from AUTOMATIC to NONE

Info: SPECTRAL_NBANDS modified from 40 to 64

Info: SPECTRAL_EIGENVALUE_TOL modified from 0.1000000000000000E-05 eV to 0.1000000000000000E-04 eV

Error in parameters file: NBANDS too small - must be at least 28

[mpiexec@DESKTOP-E9GUIJH] ..\hydra\utils\sock\sock.c (420): write error (Unknown error)

[mpiexec@DESKTOP-E9GUIJH] ..\hydra\utils\launch\launch.c (121): shutdown failed, sock 656, error 10093

More Tadesse Lemma's questions See All
Similar questions and discussions