#
# ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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__ ="$Dec 4, 2009 7:52:03 PM$"
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')
# ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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__ ="$Dec 4, 2009 7:52:03 PM$"