From c91e2ce2b7b8748ccd3092dc53f3d6e844d6b8f4 Mon Sep 17 00:00:00 2001 From: Anh Khoa Augustin Lu Date: Fri, 6 Oct 2023 16:28:40 +0900 Subject: [PATCH] Changed the format of the forces written in extXYZ output (io_module.f90). --- src/io_module.f90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/io_module.f90 b/src/io_module.f90 index c9f1231ac..3f4854a34 100644 --- a/src/io_module.f90 +++ b/src/io_module.f90 @@ -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