diff --git a/PHonon/examples/example01/run_example b/PHonon/examples/example01/run_example index 602fa7a2b..94fdf7d3d 100755 --- a/PHonon/examples/example01/run_example +++ b/PHonon/examples/example01/run_example @@ -87,7 +87,7 @@ $ECHO " done" # self-consistent calculation cat > si.scf.in << EOF &control - calculation='vc-relax', + calculation='scf', restart_mode='from_scratch', prefix='silicon' pseudo_dir = '$PSEUDO_DIR/', @@ -101,8 +101,6 @@ cat > si.scf.in << EOF mixing_beta = 0.7 conv_thr = 1.0d-8 / - &ions / - &cell / ATOMIC_SPECIES Si 28.086 Si.pz-vbc.UPF ATOMIC_POSITIONS (alat)