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Viewing changes to Tests/TranSiesta-TBTrans/ts_au_100_0.25V/script.sh

  • Committer: Alberto Garcia
  • Date: 2018-06-04 16:10:46 UTC
  • mfrom: (697.2.2 trunk)
  • Revision ID: albertog@icmab.es-20180604161046-fsufw3pl21dnb5g5
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Tests/TranSiesta-TBTrans/ts_au_100_0.25V/script.sh
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cd Elec
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ln ../../Au.psf .
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ln ../../${ELEC}.fdf .
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${TS} --electrode < ${ELEC}.fdf > ${ELEC}.out
 
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${TS} --electrode ${ELEC}.fdf > ${ELEC}.out
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RETVAL=$?
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if [ $RETVAL -ne 0 ]
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then
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  ln ../../${SCAT}.fdf .
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  # Copy the electrode's .TSHS
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  ln ../Elec/${ELEC}.TSHS .
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  $TS < ${SCAT}.fdf > ${SCAT}.out
 
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  $TS ${SCAT}.fdf > ${SCAT}.out
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  RETVAL=$?
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  if [ $RETVAL -ne 0 ]
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      then
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 ln ../Elec/${ELEC}.TSHS .
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 ln ../Scat_$SCAT/${SCAT}.TSHS .
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 ln ../../${SCAT}.fdf .
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 $TBT < ${SCAT}.fdf  > tbt_${SCAT}.out
 
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 $TBT ${SCAT}.fdf > tbt_${SCAT}.out
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 RETVAL=$?
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 if [ $RETVAL -ne 0 ]
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 then