mirror of https://gitlab.com/QEF/q-e.git
10 lines
487 B
Awk
10 lines
487 B
Awk
BEGIN {nr=0; nat=0; nline=0; nframe=0; label=""; print}
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{ if ($3=="atoms/cell" && nr==0) {nat=$5 };
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if ($1=="lattice" && $2=="parameter" && nr==0 ) {alat= $5*0.529177}
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if ($1=="Search") {label="BFGS Search" };
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if ($1=="Final" && $2=="estimate") {label=$0};
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if ($1=="ATOMIC_POSITIONS") {nframe=nframe+1; nr=NR; nline=nat; print "frame ",nframe,label ; print " "};
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if (NR-nr>=1 && NR-nr<=nline) print $2*alat,$3*alat,$4*alat
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if (NR-nr==nline) {print " ";nline=0;label=""}
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}
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