mirror of https://gitlab.com/QEF/q-e.git
Grid_recover_example updated. outdir directory cleanup updated.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10872 c92efa57-630b-4861-b058-cf58834340f0
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@ -93,7 +93,13 @@ $ECHO
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# clean TMP_DIR
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# clean TMP_DIR
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$ECHO " cleaning $TMP_DIR...\c"
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$ECHO " cleaning $TMP_DIR...\c"
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rm -rf $TMP_DIR/pwscf*
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rm -rf $TMP_DIR/alas*
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rm -rf $TMP_DIR/_ph0/alas*
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for q in `seq 1 8 ` ; do
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for irr in `seq 1 6` ; do
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rm -rf $TMP_DIR/$q.$irr
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done
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done
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$ECHO " done"
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$ECHO " done"
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PREFIX='alas'
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PREFIX='alas'
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@ -120,7 +126,7 @@ cat > alas.scf.in << EOF
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ATOMIC_SPECIES
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ATOMIC_SPECIES
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Al 26.98 Al.pz-vbc.UPF
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Al 26.98 Al.pz-vbc.UPF
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As 74.92 As.pz-bhs.UPF
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As 74.92 As.pz-bhs.UPF
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ATOMIC_POSITIONS
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ATOMIC_POSITIONS (alat)
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Al 0.00 0.00 0.00
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Al 0.00 0.00 0.00
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As 0.25 0.25 0.25
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As 0.25 0.25 0.25
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K_POINTS
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K_POINTS
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@ -98,7 +98,8 @@ $ECHO
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# clean TMP_DIR
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# clean TMP_DIR
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$ECHO " cleaning $TMP_DIR...\c"
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$ECHO " cleaning $TMP_DIR...\c"
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rm -rf $TMP_DIR/*
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rm -rf $TMP_DIR/alas*
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rm -rf $TMP_DIR/_ph*/alas*
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$ECHO " done"
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$ECHO " done"
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# self-consistent calculation
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# self-consistent calculation
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@ -123,7 +124,7 @@ cat > alas.scf.in << EOF
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ATOMIC_SPECIES
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ATOMIC_SPECIES
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Al 26.98 Al.pz-vbc.UPF
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Al 26.98 Al.pz-vbc.UPF
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As 74.92 As.pz-bhs.UPF
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As 74.92 As.pz-bhs.UPF
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ATOMIC_POSITIONS
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ATOMIC_POSITIONS (alat)
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Al 0.00 0.00 0.00
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Al 0.00 0.00 0.00
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As 0.25 0.25 0.25
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As 0.25 0.25 0.25
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K_POINTS
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K_POINTS
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