[gpaw-users] Convergence using GLLBSC

[Hongliang Xin]

Dear All,

I am testing a small Ag cluster with 56 atoms using GLLBSC for better
description of electronic structure. The convergence is really bad. I am
just wondering anyone has some tips for using GLLBSC functional in general.
I paste here the calculator and convergence.

Thanks,
Hongliang

Here is calculator:
calc = GPAW(mode = 'fd',
            basis = 'dzp',
            nbands = -int(len(atoms)*5*0.15),
            xc = 'GLLBSC',
            kpts = (1,1,1),
            poissonsolver=PoissonSolver(relax='GS', eps=1e-10, nn='M'),
            occupations=FermiDirac(0.01),
            convergence={'energy': 1.0e-3,
                         'density': 1.0e-4,
                         'eigenstates': 1.0e-8,
                         'bands': -30},
            mixer=Mixer(beta=0.005,nmaxold=7,weight=50.0),
            spinpol = False,
            usesymm = False,
            maxiter = 1000,
            gpts=h2gpts(0.18, atoms.get_cell(), idiv=8),
            txt='out.txt',
            verbose=False)

Here is the convergence:
iter: 988  19:29:53  -2.9   -2.3     -133.856014  2      5
iter: 989  19:30:22  -2.7   -2.2     -133.543733  3      8
iter: 990  19:30:50  -3.1   -2.6     -133.450748  2      3
iter: 991  19:31:17  -3.3   -2.7     -133.489621  3      2
iter: 992  19:31:46  -3.2   -2.5     -133.613931  3      4
iter: 993  19:32:14  -3.2   -2.4     -133.650107  3      4
iter: 994  19:32:42  -3.2   -2.3     -133.608913  2      4
iter: 995  19:33:12  -3.4   -2.3     -133.687230  3      5
iter: 996  19:33:40  -3.7   -2.2     -133.720904  2      3
iter: 997  19:34:08  -3.4   -2.2     -133.658227  3      5
iter: 998  19:34:37  -3.4   -2.3     -133.594052  2      5
iter: 999  19:35:07  -3.1   -2.3     -133.577819  3      5
iter: 1000  19:35:36  -3.1   -2.4     -133.606794  3      5


-- 
Hongliang Xin
Postdoc
SUNCAT
SLAC National Accelerator Laboratory
Stanford University
Phone: (734) 474-3629
E-mail: hxin at slac.stanford.edu <hxin at umich.edu>
            hongliang06 at gmail.com
<hxin at umich.edu>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20140713/3f9876f3/attachment.html>