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Jan 23rd, 2018
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  1. &CONTROL
  2.  
  3. calculation='scf'
  4. prefix='O'
  5. outdir='../Output'
  6. pseudo_dir='../PP'
  7. wfcdir='../wfc'
  8. /
  9. &SYSTEM
  10. ibrav=2
  11. celldm(1)=74.301
  12. nat=2
  13. ntyp=2
  14. ecutwfc=60
  15. ecutrho=200
  16. occupations='fixed'
  17. /
  18. &ELECTRONS
  19. /
  20. ATOMIC_SPECIES
  21. O 15.9994 'O.pbe-rrkjus.UPF'
  22. Ca 40.078 'Ca.pbe-nsp-van.UPF'
  23. ATOMIC_POSITIONS alat
  24. Ca 0.0 0 0
  25. O 0 0.5 0
  26. K_POINTS automatic
  27. 10 10 10 0 0 0
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