From 3ddf5edd547d40cb291d5a328da58146d1cd2291 Mon Sep 17 00:00:00 2001 From: starinthesky72 Date: Sat, 27 May 2023 23:49:05 +0800 Subject: [PATCH] fix: writing abacus stru. --- dpdata/abacus/scf.py | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/dpdata/abacus/scf.py b/dpdata/abacus/scf.py index 1816913e5..d6f83e72a 100644 --- a/dpdata/abacus/scf.py +++ b/dpdata/abacus/scf.py @@ -327,10 +327,11 @@ def make_unlabeled_stru( out += "0.0\n" out += str(data["atom_numbs"][iele]) + "\n" for iatom in range(data["atom_numbs"][iele]): + iatomtype = np.nonzero(data["atom_types"] == iele)[0][iatom] out += "%.12f %.12f %.12f %d %d %d\n" % ( - data["coords"][frame_idx][natom_tot, 0], - data["coords"][frame_idx][natom_tot, 1], - data["coords"][frame_idx][natom_tot, 2], + data["coords"][frame_idx][iatomtype, 0], + data["coords"][frame_idx][iatomtype, 1], + data["coords"][frame_idx][iatomtype, 2], 1, 1, 1,