On Sep 11, 2015 11:44 PM, "Peter Cybertron" <[email protected]> wrote:
> Hi, > > I am working in University of Florida as a postdoc. > I am exploring the spin-orbital calculations using pwscf, and I > encounter a very slow convergence like this: > > grep estimated scf.out > estimated scf accuracy < 0.00000004 Ry > ... (100 similar lines) > estimated scf accuracy < 0.00000003 Ry > > grep "total energy" scf.out > ... > total energy = -3667.91077719 Ry > total energy = -3667.91078176 Ry > total energy = -3667.91077642 Ry > total energy = -3667.91078300 Ry > > Although the convergence of total energy seems OK (down to 0.00001 Ry ~ > 0.0001 eV = 0.1 meV), I still feel uncomfortable since I never encounter > such a problem without spin-orbit interactions. > > I downloaded the ultrasoft and PAW pseudopotentials from PSLib and I am > using the PBE flavor of XC functional. The system I am studying is a two > dimensional magnetic insulator. > > The parameters I am using are: > constrained_magnetization = 'total direction' > fixed_magnetization(3) = 0.0 > lambda = 0.2 > ecutwfc = 30.0 , > ecutrho = 300.0 , > occupations = 'smearing' , > degauss = 0.005, > smearing = 'mv' , > nosym=.true. > mixing_mode = 'local-TF' , > mixing_beta = 0.9 , > diagonalization = 'david' , > > Which parameter on earth keep my calculations non-converged? > > Best, > Yun-Peng > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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