Exemplo n.º 1
0
#
# ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~



from qecalc.qetask.pwtask import PWTask
from qeutils import kmesh
from qeutils.bandstobxsf import bandstobxsf

if __name__ == "__main__":


    configString = """
[pw.x]
pwInput:  fermi.in
pwOutput: fermi.out
    """

    pw = PWTask(configString = configString)
    pw.output.parse()
    
    kpoints = [17,17,17]

    bands = kmesh.packBands(kpoints,pw.output.property('bands')[1])

    bandstobxsf(7.8071, pw.input.structure.lattice.reciprocalBase(), bands, 'test.bxsf')


__author__="Nikolay Markovskiy"
__date__ ="$Dec 4, 2009 7:52:03 PM$"
Exemplo n.º 2
0
from qecalc.qetask.matdyntask import MatdynTask
from qecalc.qetask.pwtask import PWTask
from qeutils import kmesh
from qeutils.bandstobxsf import bandstobxsf


matdyn = MatdynTask('config.ini')
pw = PWTask('config.ini')

pw.input.parse()
matdyn.input.parse()

qmesh = [17,17,17]

qpoints = kmesh.kMeshCart(qmesh,pw.input.structure.lattice.reciprocalBase())

matdyn.input.qpoints.set(qpoints)
matdyn.input.save()

matdyn.launch()

#matdyn.output.parse()

modes, freqs, qpts = matdyn.output.property('multi phonon')

bands = kmesh.packBands(qmesh, freqs)
phononEnergy = 720.0
bandstobxsf(phononEnergy, pw.input.structure.lattice.reciprocalBase(), bands,\
'phonons.bxsf')

Exemplo n.º 3
0
# ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~



from qecalc.qetask.pwtask import PWTask
from qeutils import kmesh
from qeutils.bandstobxsf import bandstobxsf

if __name__ == "__main__":


    configString = """
[pw.x]
pwInput:  fermi.in
pwOutput: fermi.out
    """

    pw = PWTask(configString = configString)
    pw.input.parse()
    pw.output.parse()
    
    kpoints = [17,17,17]

    bands = kmesh.packBands(kpoints,pw.output.property('bands')[1])

    bandstobxsf(7.8071, pw.input.structure.lattice.reciprocalBase(), bands, 'test.bxsf')


__author__="Nikolay Markovskiy"
__date__ ="$Dec 4, 2009 7:52:03 PM$"