Open saumyar007 opened 4 months ago
Giving this year
Proc 0: No sparse in casida routines yet Proc 23: No sparse in casida routines yet
*** Proc 4: No sparse in casida routines yet
*** Proc 21: No sparse in casida routines yet
Proc 47: No sparse in casida routines yet Proc 13: No sparse in casida routines yet
*** Proc 24: No sparse in casida routines yet
*** Proc 58: No sparse in casida routines yet
*** Proc 18: No sparse in casida routines yet
control.in xc pbe relativistic atomic_zora scalar spin none k_grid 3 3 3
############################################# neutral_excitation tddft tddft_kernel pw-lda excited_mode singlet excited_states 50 casida_reduce_matrix .true.
adjust_scf always 3 sc_iter_limit 5000 sc_accuracy_rho 1E-3 partition_type stratmann_smoother
Thank you !
Giving this year
Proc 0: No sparse in casida routines yet Proc 23: No sparse in casida routines yet
*** Proc 4: No sparse in casida routines yet
*** Proc 21: No sparse in casida routines yet
Proc 47: No sparse in casida routines yet Proc 13: No sparse in casida routines yet
*** Proc 24: No sparse in casida routines yet
*** Proc 58: No sparse in casida routines yet
*** Proc 18: No sparse in casida routines yet
control.in xc pbe relativistic atomic_zora scalar spin none k_grid 3 3 3
############################################# neutral_excitation tddft tddft_kernel pw-lda excited_mode singlet excited_states 50 casida_reduce_matrix .true.
casida_reduce_occ -0.5
casida_reduce_unocc -0.06
adjust_scf always 3 sc_iter_limit 5000 sc_accuracy_rho 1E-3 partition_type stratmann_smoother
Thank you !