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Change the format of the forces written in extXYZ output #309

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Jan 26, 2024
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Change the format of the forces written in extXYZ output #309

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2 changes: 1 addition & 1 deletion src/io_module.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -2934,7 +2934,7 @@ subroutine write_extxyz(filename, energy0, atom_force)

do i=1,ni_in_cell
atom_name = adjustr(species_label(species_glob(i))(1:2))
write(lun,'(a4,6f16.8)') atom_name, atom_coord(:,i)*dist_conv_loc, &
write(lun,'(a4,3f16.8,3e16.8)') atom_name, atom_coord(:,i)*dist_conv_loc, &
(for_conv_loc*atom_force(j,i), j = 1, 3)
! species_glob(i),flag_move_atom(1,i),flag_move_atom(2,i), &
end do
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