https://doi.org/10.1007/s100510050126
Soft norm-conserving pseudopotential for carbon
1
Institute of Physics, Academy of Sciences of the Czech Republic
Cukrovarnická 10,
162 53 Praha 6, Czech Republic
2
Laboratoire d'Optique des Solides associé au CNRS, Université P. et M.
Curie,
T13 - C80, 4 pl. Jussieu, 75252 Paris Cedex 05, France
3
Max Planck Institut für Festkörperforschung, 1 Heisenbergstr., 70569
Stuttgart, Germany
Received:
8
September
1999
Published online: 15 March 2000
A soft, norm-conserving pseudopotential for carbon is presented and its performance tested by calculations on atomic states and on diamond: electronic energy levels of different atomic configurations, equilibrium lattice constant, bulk modulus, and the TA(X) frozen-phonon frequency are accurately reproduced. Convergence of the total energy of diamond with the size of the plane-wave basis set is compared for several frequently used pseudopotentials, and it is shown that calculations with the reported pseudopotential can be performed at considerably lower cost than with the other norm-conserving pseudopotentials, without loosing the accuracy of the latter in predicting structural and dynamical properties. The rapid convergence of the results with the plane-wave cutoff is comparable to the performance of the Vanderbilt's ultrasoft pseudopotentials. The transferability of the pseudopotential to other electronic configurations is discussed.
PACS: 71.20.-b – Electron density of states and band structure of crystalline solids / 71.20.Ps – Other inorganic compounds
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2000
