[Launcher]
# parallelization parameters
# if this section is empty - serial mode is used
paraPrefix: mpiexec -n 8
paraPostfix: -npool 8
outdir: temp/
[pw.x]
# pw input/output files
pwfInput: scf.in
pwOutput: scf.out
[Converger]
# taskName can be 'total energy' or 'single phonon'
taskName: total energy
tolerance: 0.1
what: conv_thr
startValue: 1e-6
#step : 5
multiply: 0.1
"""
if __name__ == "__main__":
task = Converger(configString=configString)
opt_value = task.converge()
# configFileName = 'config.ini'
# task = Converger(filename = configFileName)
# opt_value = task.converge()
outdir: temp/
[pw.x]
# pw input/output files
pwfInput: scf.in
pwOutput: scf.out
[ph.x]
#ph.x input/ouput, relevant to all phonon calculations:
phInput: ph.in
phOutput: ph.out
[dynmat.x]
#dynmat.x input/output files relevant to single phonon calculation
dynmatInput: dynmat.in
dynmatOutput: dyn.out
"""
task = Converger(configString = configString, taskName = 'total energy', tolerance = 0.1)
opt_conv_thr = task.converge(what = 'conv_thr', startValue = 1e-4, multiply = 0.1)
opt_ecutwfc = task.converge(what = 'ecutwfc', startValue = 18, step = 4)
opt_ecutrho = task.converge('ecutrho', opt_ecutwfc*4, 16)
print 'Last run history:', task.runHistory
print 'Complete history:', task.history
#task.converge('kpoints',[12,12,12],[2,2,2])
[Launcher]
# parallelization parameters
# if this section is empty - serial mode is used
paraPrefix: mpiexec -n 8
paraPostfix: -npool 8
outdir: temp/
[pw.x]
# pw input/output files
pwfInput: scf.in
pwOutput: scf.out
[Converger]
# taskName can be 'total energy' or 'single phonon'
taskName: total energy
tolerance: 0.1
what: conv_thr
startValue: 1e-6
#step : 5
multiply: 0.1
"""
if __name__ == "__main__":
task = Converger(configString = configString)
opt_value = task.converge()
# configFileName = 'config.ini'
# task = Converger(filename = configFileName)
# opt_value = task.converge()