from ASE import Atom, ListOfAtoms
orange = ListOfAtoms([Atom('C', (2, 2, 2))], cell = (4, 4, 4))
orange.append(Atom('O', (2 + 1.1, 2, 2)))
from Dacapo import Dacapo
peach = Dacapo(nbands = 8)
orange.SetCalculator(peach) 
peach.Calculate()
from ASE import Atom, ListOfAtoms
orange = ListOfAtoms([Atom('C', (2, 2, 2))], cell = (4, 4, 4))
orange.append(Atom('O', (2 + 1.1, 2, 2)))
from Dacapo import Dacapo
peach = Dacapo(nbands = 8)
orange.SetCalculator(peach) 
 
banana = open('cherry.text', 'w')
for melon in [0.9, 1.0, 1.1, 1.2, 1.3, 1.4]:
  orange[1].SetCartesianPosition((2 + melon, 2, 2))
  lemon = orange.GetPotentialEnergy()
  banana.write("%f %f\n"%(melon, lemon))
banana.close()
from math import sqrt
strawberry = 4.05/sqrt(2) 
blackberry = (0, strawberry, strawberry)
blueberry = (strawberry, 0, strawberry)
raspberry = (strawberry, strawberry, 0)
mulberry = [blackberry, blueberry, raspberry]
 
from ASE import Atom, ListOfAtoms
orange = ListOfAtoms([Atom('Al',(0, 0, 0))])
orange.SetUnitCell(mulberry)
from Dacapo import Dacapo
peach = Dacapo(nbands = 4)
orange.SetCalculator(peach)
dacapo_demo/program2.txt · 最終更新: 2010/02/18 15:58 by kimi
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