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Warn user if optimising cell and ions with cell constraints #383

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Dec 5, 2024
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Warn user if optimising cell and ions with cell constraints #383

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5 changes: 5 additions & 0 deletions src/initial_read_module.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -1594,6 +1594,11 @@ subroutine read_input(start, start_L, titles, vary_mu,&
flag_variable_cell = flag_opt_cell
optcell_method = fdf_integer('AtomMove.OptCellMethod', 1)
cell_constraint_flag = fdf_string(20,'AtomMove.OptCell.Constraint','none')
! Warn user if applying constraints with OptCellMethod 3
if(optcell_method==3.and.(.not.leqi(cell_constraint_flag,'none'))) then
call cq_warn(sub_name,"Cell constraints NOT applied for OptCellMethod 3")
cell_constraint_flag = 'none'
end if
cell_en_tol = fdf_double('AtomMove.OptCell.EnTol',0.00001_double)
! It makes sense to use GPa here so I'm changing the default to 0.1GPa
cell_stress_tol = fdf_double('AtomMove.StressTolerance',0.1_double) !005_double)
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