The previous commit contained a change that wasn't supposed to be there

(I was verifying if phonon can be run after a vc-relax run; it actually 
does and no changes are needed since the data file does not appear as
produced by a vc-relax run)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11095 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2014-07-21 10:53:50 +00:00
parent 7ab7a97fca
commit e73fe6a1ce
1 changed files with 1 additions and 3 deletions

View File

@ -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)