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Jun 24th, 2018
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  1. #!/bin/csh -f
  2.  
  3. set shift="-1 2 "
  4.  
  5. foreach d ($shift)
  6. @ z = $d * "0.2224"
  7.  
  8. awk -v k=$d 'FNR==3{$1+=4*k;}1' Lat | cat >>head
  9. awk -v k=$d '{$2+=k;}1' f1 | cat >>g1
  10. awk -v k=$d '{$2+=3*k;}1' f2 | cat >>g2
  11. cat head g1 g2 > POSCAR-$z
  12. rm head
  13. rm g1
  14. rm g2
  15.  
  16. set d = 2
  17. set result = `echo "$d * 0.2224" | bc`
  18. echo $result
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