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- &CONTROL
- calculation='scf'
- prefix='O'
- outdir='../Output'
- pseudo_dir='../PP'
- wfcdir='../wfc'
- /
- &SYSTEM
- ibrav=2
- celldm(1)=74.301
- nat=2
- ntyp=2
- ecutwfc=60
- ecutrho=200
- occupations='fixed'
- /
- &ELECTRONS
- /
- ATOMIC_SPECIES
- O 15.9994 'O.pbe-rrkjus.UPF'
- Ca 40.078 'Ca.pbe-nsp-van.UPF'
- ATOMIC_POSITIONS alat
- Ca 0.0 0 0
- O 0 0.5 0
- K_POINTS automatic
- 10 10 10 0 0 0
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