from qecalc.qetask.pwtask import PWTask
pw = PWTask('config.ini')
pw.output.parse()
energy = pw.output.property('total energy')
print 'energy: ', energy
print 'all properties: ', pw.output.properties()
pw.setting.pwscfOutput = 'scf.full.out'
pw.output.parse()
energy = pw.output.property('total energy', withUnits=True)
stress = pw.output.property('stress')
print 'energy: ', energy
print 'stress: ', stress
print 'all properties: ', pw.output.properties()
# (C) 2010 All Rights Reserved
#
# File coded by: Nikolay Markovskiy
#
# See AUTHORS.txt for a list of people who contributed.
# See LICENSE.txt for license information.
#
# ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
from qecalc.qetask.matdyntask import MatdynTask
from qecalc.qetask.pwtask import PWTask
from qeutils.phdos import PhononDOS
if __name__ == "__main__":
matdyn = MatdynTask(configString="")
pw = PWTask(configString="")
pw.syncSetting()
dos = PhononDOS(matdynTask=matdyn, structure=pw.input.structure)
# grid has to be huge since a simple histogramming will be used
qgrid = [64, 64, 64]
# generate qpoints and launch matdyn task
dos.launch(nqpoints=qgrid, partialDOS=True)
# this line is required if matdyn.modes exisits from previoius run and
# dos.launch() is commented out
#dos.loadPhonons()
#dos.DOS()
# partDOS will calculate DOS for each atomic site. It will also generate
'args' is a tuple with volume and task name
Volume value should be directly related to lattice constants:
E.g.: Vhex = a^2*c omitting all the constant factors """
volume = args[0]
return self._relax(a=numpy.sqrt(volume / c), c=c)
def _relax(self, ibrav = None, a = None, b = None, c = None, \
cosBC = None ,cosAC = None, cosAB = None):
"""
Runs geometry relaxation with given lattice parameters. Modifies structure
and returns total energy
"""
if ibrav == None:
ibrav = self.pw.input.structure.lattice.ibrav
self.pw.input.structure.lattice.setLattice(ibrav = ibrav, a = a, b = b,\
c = c, cBC = cosBC, cAC = cosAC, cAB = cosAB)
self.pw.input.save()
self.pw.launch()
self.pw.input.structure.read(filename=self.pw.setting.get('pwOutput'),
format='pwoutput')
self.pw.input.save()
return self.pw.output.property('total energy')[0]
if __name__ == '__main__':
volPercRange = [0.4] #, 0.8, 1.2, 1.6, 2.0, 2.4, 2.8, 3.2, 3.6, 4.0]
VolumeOptimizer(pwTask=PWTask('config.ini')).launch(
volPercRange=volPercRange)
def _getHexEnergy(self, c, *args ):
""" Total energy launcher for scipy "brent" routine
'args' is a tuple with volume and task name
Volume value should be directly related to lattice constants:
E.g.: Vhex = a^2*c omitting all the constant factors """
volume = args[0]
return self._relax(a = numpy.sqrt(volume/c), c = c)
def _relax(self, ibrav = None, a = None, b = None, c = None, \
cosBC = None ,cosAC = None, cosAB = None):
"""
Runs geometry relaxation with given lattice parameters. Modifies structure
and returns total energy
"""
if ibrav == None:
ibrav = self.pw.input.structure.lattice.ibrav
self.pw.input.structure.lattice.setLattice(ibrav = ibrav, a = a, b = b,\
c = c, cBC = cosBC, cAC = cosAC, cAB = cosAB)
self.pw.input.structure.save()
self.pw.launch()
self.pw.input.structure.parseOutput(self.pw.setting.get('pwOutput'))
self.pw.input.structure.save()
return self.pw.output.property('total energy')[0]
if __name__ == '__main__':
volPercRange = [ 0.4 ] #, 0.8, 1.2, 1.6, 2.0, 2.4, 2.8, 3.2, 3.6, 4.0]
VolumeOptimizer(pwTask = PWTask('config.ini')).launch( volPercRange = volPercRange )
# See LICENSE.txt for license information.
#
# ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
from qecalc.qetask.pwtask import PWTask
configString = """
[Launcher]
#paraPrefix: mpiexec -n 2
#paraPostfix: -npool 2
outdir: temp/
"""
if __name__ == "__main__":
pw = PWTask(configString=configString)
lat_params = [7.5, 7.6, 7.7]
for a in lat_params:
# whole lattice and structure will be auto updated on change in 'a' according
# to the lattice symmetry (ibrav):
pw.input.structure.lattice.a = a
pw.input.save()
pw.launch()
print 'Stress = ', pw.output.property('stress')
ecut_wfc_list = [15.5, 16, 17.5]
for ecut_wfc in ecut_wfc_list:
# if the variable did not exist, it will be created, othervise overwritten
pw.input.namelist('system').add('ecutwfc', ecut_wfc)
pw.input.save()
pw.launch()
from qeutils import kmesh from qeutils.bandstobxsf import bandstobxsf configString = """ [pw.x] pwInput: scf.in pwOutput: scf.out [matdyn.x] matdynInput: matdyn.in matdynOutput: matdyn.out """ matdyn = MatdynTask(configString = configString) pw = PWTask(configString = configString) 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.syncSetting() #matdyn.output.parse()
# See LICENSE.txt for license information.
#
# ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
from qecalc.qetask.pwtask import PWTask
configString = """
[Launcher]
#paraPrefix: mpiexec -n 2
#paraPostfix: -npool 2
outdir: temp/
"""
if __name__ == "__main__":
pw = PWTask(configString = configString)
lat_params = [7.5, 7.6, 7.7]
for a in lat_params:
# whole lattice and structure will be auto updated on change in 'a' according
# to the lattice symmetry (ibrav):
pw.input.structure.lattice.a = a
pw.input.save()
pw.launch()
print 'Stress = ', pw.output.property('stress')
ecut_wfc_list = [15.5, 16, 17.5]
for ecut_wfc in ecut_wfc_list:
# if the variable did not exist, it will be created, othervise overwritten
pw.input.namelist('system').add('ecutwfc', ecut_wfc)
pw.input.save()
pw.launch()
# (C) 2010 All Rights Reserved
#
# File coded by: Nikolay Markovskiy
#
# See AUTHORS.txt for a list of people who contributed.
# See LICENSE.txt for license information.
#
# ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
from qecalc.qetask.matdyntask import MatdynTask
from qecalc.qetask.pwtask import PWTask
from qeutils.phdos import PhononDOS
if __name__ == "__main__":
matdyn = MatdynTask(configString = "")
pw = PWTask(configString = "")
pw.syncSetting()
dos = PhononDOS(matdynTask = matdyn, structure = pw.input.structure)
# grid has to be huge since a simple histogramming will be used
qgrid = [64, 64, 64]
# generate qpoints and launch matdyn task
dos.launch(nqpoints = qgrid, partialDOS = True )
# this line is required if matdyn.modes exisits from previoius run and
# dos.launch() is commented out
#dos.loadPhonons()
#dos.DOS()
# partDOS will calculate DOS for each atomic site. It will also generate
# See LICENSE.txt for license information.
#
# ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
from qecalc.qetask.pwtask import PWTask
configString = """
[Launcher]
paraPrefix: mpiexec -n 8
paraPostfix: -npool 8
outdir: temp/
"""
if __name__ == "__main__":
pw = PWTask(configString = configString)
#parse inputs and sync with Settings:
pw.syncSetting()
lat_params = [5.5, 5.6, 5.7]
for a in lat_params:
# whole lattice and structure will be auto updated on change in 'a' according
# to the lattice symmetry (ibrav):
pw.input.structure.lattice.a = a
# changes in structure should be propagated into the parsing object:
pw.input.structure.updatePWInput()
pw.input.save()
# or just use pw.input.structure.save()
pw.launch()
print 'Stress = ', pw.output.property('stress')
ecut_wfc_list = [15, 16, 17.5]
# See LICENSE.txt for license information.
#
# ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
from qecalc.qetask.pwtask import PWTask
configString = """
[Launcher]
#paraPrefix: mpiexec -n 2
#paraPostfix: -npool 2
outdir: temp/
"""
if __name__ == "__main__":
pw = PWTask(configString=configString)
#parse inputs and sync with Settings:
pw.syncSetting()
lat_params = [7.5, 7.6, 7.7]
for a in lat_params:
# whole lattice and structure will be auto updated on change in 'a' according
# to the lattice symmetry (ibrav):
pw.input.structure.lattice.a = a
pw.input.save()
pw.launch()
print 'Stress = ', pw.output.property('stress')
ecut_wfc_list = [15.5, 16, 17.5]
for ecut_wfc in ecut_wfc_list:
# if the variable did not exist, it will be created, othervise overwritten
pw.input.namelist('system').add('ecutwfc', ecut_wfc)
def _taskFactory(self):
config = "[pw.x]\npwInput: %s\npwOutput: %s" % (self._inputFile,
self._outputFile)
return PWTask(configString=config)