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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@301 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
degironc 2003-09-04 15:22:04 +00:00
parent 82f6347116
commit fd581f22c5
1 changed files with 6 additions and 4 deletions
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10
pwtools/mv.awk
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@ -1,7 +1,9 @@
BEGIN {nr=0; nat=0; nline=0; print}
BEGIN {nr=0; nat=0; nline=0; nframe=0; label=""; print}
{ if ($3=="atoms/cell" && nr==0) {nat=$5 };
if ($1=="lattice" && $2=="parameter" && nr==0 ) {alat= $5*0.529177}
if ($1=="Search") {nr=NR; nline=nat+2; print "frame ",$7,$9,$10; print " "};
if (NR-nr>=2 && NR-nr<nline) print $2*alat,$3*alat,$4*alat
if (NR-nr==nline) {print;nline=0}
if ($1=="Search") {label="BFGS Search" };
if ($1=="Final" && $2=="estimate") {label=$0};
if ($1=="ATOMIC_POSITIONS") {nframe=nframe+1; nr=NR; nline=nat; print "frame ",nframe,label ; print " "};
if (NR-nr>=1 && NR-nr<=nline) print $2*alat,$3*alat,$4*alat
if (NR-nr==nline) {print " ";nline=0;label=""}
}