diff --git a/ABACUS.develop/source/src_lcao/ORB_read.cpp b/ABACUS.develop/source/src_lcao/ORB_read.cpp index 653eb01540..96cb364b63 100644 --- a/ABACUS.develop/source/src_lcao/ORB_read.cpp +++ b/ABACUS.develop/source/src_lcao/ORB_read.cpp @@ -822,11 +822,17 @@ void LCAO_Orbitals::read_orb_file( { TITLE("LCAO_Orbitals","read_orb_file"); char word[80]; + string orb_label; if (MY_RANK == 0) { while (ifs.good()) { ifs >> word; + if (std::strcmp(word, "Element") == 0) + { + ifs >> orb_label; + continue; + } if (std::strcmp(word, "Lmax") == 0) { ifs >> lmax; @@ -1021,7 +1027,7 @@ void LCAO_Orbitals::read_orb_file( ofs_running << setw(12) << unit << endl; ao[it].phiLN[count].set_orbital_info( - ucell.atoms[it].label, + orb_label, it, //type L, //angular momentum L N, // number of orbitals of this L @@ -1046,7 +1052,7 @@ void LCAO_Orbitals::read_orb_file( } ao[it].set_orbital_info( it, // type - ucell.atoms[it].label, // label + orb_label, // label lmax, nchi, total_nchi); //copy twice !