[gpaw-users] LCAO performance - HMOR zeolite

[dbjra at student.dtu.dk]

Dear Gpaw users,

 I need to perform a number of calculations on the H-MOR zeolite and as
the first step I tried to optimize the positions of the atoms in the unit
cell. I did the calculation both in the finite-difference and LCAO modes.
I was a bit surprised that the LCAO mode is only twice as fast. Do you
have any comments on that?

 The relevant part of the code is below. When performing the LCAO
calculation I only change mode to "lcao". GPAW output files are attached.

Best regards,
Dominik


#The calculator is set
nelecbands=int(round(CountElectrons(bulk1)/2.0))+80
calc = GPAW(xc='RPBE',
            mode = 'fd',
	    basis = 'dzp',
            maxiter = 200,
            nbands = nelecbands,
            gpts=(104,120,48),
            kpts = (1,1,2),
            txt='Initial_run.txt',
            poissonsolver=PoissonSolver(relax='GS'),
            mixer=Mixer(0.1, 5, weight=50.))

bulk1.set_calculator(calc)

#Structure optimization
dyn = BFGS(bulk1, trajectory=name+'_'+str(init)+'_qn_stat.traj',
           restart=name+'_'+str(init)+'_restart.pckl',
           logfile=name+'_'+str(init)+'_qn_stat.txt')

dyn.run(fmax = 0.03) # 0.03
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