13 References

• Abt R., Ambrosch-Draxl C. and Knoll P. 1994 Physica B 194-196

• Abt R. 1997 PhD Theses, Univ.Graz

• Andersen O.K. 1973 Solid State Commun. 13, 133

• -- 1975 Phys. Rev. B 12, 3060

• Ambrosch-Draxl C., Blaha P., and Schwarz K. 1991 Phys.Rev. B44, 5141

• Ambrosch-Draxl C., Majewski J. A., Vogl P., and Leising G. 1995, PRB 51 9668

• Ambrosch-Draxl C. and Sofo J., 2006 Comp. Phys. Comm. 175, 1

• V.I. Anisimov, I.V. Solovyev, M.A. Korotin, M.T. Czyzyk, and G.A. Sawatzky, Phys. Rev. B 48, 16929 (1993).

• V.I. Anisimov, J. Zaanen, and O.K. Andersen, Phys. Rev. B 44, 943 (1991)

• Bader R. F. W. 2001: http://www.chemistry.mcmaster.ca/faculty/bader/aim/

• Blaha P. and Schwarz K. 1983 Int. J. Quantum Chem. XXIII, 1535

• Blaha P., Schwarz K., and Herzig P 1985 Phys. Rev. Lett. 54, 1192

• Blaha P., Schwarz K., and Dederichs P 1988 Phys. Rev B 38, 9368

• Blaha P., Schwarz K., Sorantin P.I. and Trickey S.B. 1990 Comp. Phys. Commun. 59, 399

• Blaha P., Sorantin P.I., Schwarz K and Singh D. 1992 Phys. Rev. B 46, 1321

• Blaha P., Hofstätter H., Koch R., Laskowski R. and Schwarz K. 2009, J.Comput.Phys. 229, 453.

• Blöchl P.E., Jepsen O. and Andersen O.K. 1994, Phys. Rev B 49, 16223

• Boettger J.C. and Albers R.C. 1989 Phys. Rev. B 39, 3010

• Boettger J.C. and Trickey S.B. 1984 Phys. Rev. B 29, 6425

• Brooks M.S.S. 1985 Physica B 130, 6

• Charpin, T. 2001. (see $WIENROOT/SRC/elast-UG.ps)

• Czyzyk M.T. and G.A. Sawatzky, Phys. Rev. B 49, 14211 (1994).

• Desclaux J.P. 1969 Comp. Phys. Commun. 1, 216; note that the actual code we use is an apparently unpublished relativistic version of the non-relativistic code described in this paper. Though this code is widely circulated, we have been unable to find a formal reference for it.

• -- 1975 Comp. Phys. Commun. 9, 31; this paper contains much of the Dirac-Fock treatment used in Desclaux's relativistic LSDA code.

• O. Eriksson, B. Johansson, and M.S.S. Brooks, J. Phys. C 1, 4005 (1989)

• Feldman J.L., Mehl M.J., and Krakauer H. 1987 Phys. Rev. B 35, 6395

• Gay David M., "ALGORITHM 611 - Subroutines for Unconstrained Minimization Using a Model/Trust-Region Approach", ACM Trans. Math. Software 9 (1983), pp. 503-524.

• Hébert-Souche C., Louf P.-H., Blaha P., M. Nelhiebel, Luitz J., Schattschneider P., Schwarz K. and Jouffrey B.; The orientation dependent simulation of ELNES, Ultramicroscopy, 83, 9 (2000)

• L.L. Hirst, Rev. Mod. Phys. 69, 607 (1997)

• Hohenberg P. and Kohn W. 1964 Phys. Rev. 136, B864

• ``International Tables for X-Ray Crystallography`` 1964 Vol.1; The Kynoch Press, Birmingham UK

• Jansen H.J.F. and Freeman A.J. 1984 Phys. Rev. B 30, 561

• -- 1986 Phys. Rev. B 33, 8629

• Koelling D.D. 1972 J. Phys. Chem. Solids 33, 1335

• Koelling D.D. and Arbman G.O. 1975 J.Phys. F: Met. Phys. 5, 2041

• Koelling D.D. and Harmon B.N. 1977 J. Phys. C: Sol. St. Phys. 10, 3107

• Kohler B., Wilke S., Scheffler M., Kouba R. and Ambrosch-Draxl C. 1996 Comp.Phys.Commun. 94, 31

• Kohn W. and Sham L.J. 1965 Phys. Rev. 140, A1133

• Kokalj A. 1999 J.Mol.Graphics and Modelling 17, 176

• Krimmel H.G., Ehmann J., Elsässer C., Fähnle M. and Soler J.M. 1994, Phys.Rev. B50, 8846

• Kuneš J, Novák P., Schmid R., Blaha P. and Schwarz K. 2001, Phys. Rev. B64, 153102

• Kara, M. and Kurki-Suonio K. 1981 Acta Cryst A37, 201

• Liberman D., Waber J.T., and Cromer D.T. 1965, Phys. Rev. 137A, 27

• A.I. Liechtenstein, V. I. Anisimov, J. Zaanen, Phys. Rev. B 52, R5467 (1995)

• Luitz J., Maier M., Hébert C., Schattschneider P., Blaha P., Schwarz K., Jouffrey B. 2001 Eur. Phys J. B 21, 363-367

• MacDonald A. H., Pickett, W. E. and Koelling, D. D. 1980 J. Phys. C 13, 2675

• Madsen G. K. H., Blaha P, Schwarz K, Sjöstedt E and Nordström L 2001, Phys. Rev. B64, 195134

• Marks L. D., and Luke R. 2008, Phys. Rev. B 78, 075114

• Mattheiss L.F. and Hamann D.R. 1986 Phys. Rev. B 33, 823

• Mattsson A., Armiento R., Paier J., Kresse G., Wills J. and Mattsson T 2008 J. Chem. Phys. 128, 084714

• Meyer-ter-Vehn J. and Zittel W. 1988 Phys. Rev. B37, 8674

• Moruzzi V.L., Janak J.F., and Williams A.R. 1978 ``Calculated Properties of Metals`` (Pergamon, NY)

• Murnaghan F.D., Proc.Natl.Acad.Sci. USA 30, 244 (1944)

• Neckel A., Schwarz K., Eibler R. and Rastl P. 1975 Microchim.Acta, Suppl.6, 257

• Nelhiebel M., Louf P. H., Schattschneider P., Blaha P., Schwarz K. and Jouffrey B.; Theory of orientation sensitive near-edge fine structure core-level spectroscopy, Phys.Rev. B59, 12807 (1999)

• Novak P. 1997 see $WIENROOT/SRC/novak_lecture_on_spinorbit.ps

• Novák P. , Boucher F., Gressier P., Blaha P. and Schwarz K. 2001 Phys. Rev. B 63, 235114

• Novák P. 2001 see $WIENROOT/SRC/novak_lecture_on_ldaumatrixelements.ps and http://www.wien2k.at/reg_user/textbooks

• Novak P. 2006 see $WIENROOT/SRC/Bhf_3.ps and http://www.wien2k.at/reg_user/textbooks

• Perdew J.P, Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., and Fiolhais C. 1992 Phys.Rev.B46, 6671

• Perdew J.P. and Wang Y. 1992, Phys.Rev. B45, 13244

• Perdew J.P., Burke S. and Ernzerhof M. 1996, Phys.Rev.Let. 77, 3865

• Perdew J.P., Kurth S., Zupan J. and Blaha P. 1999, Phys.Rev.Let. 82, 2544

• Perdew J.P. et al. 2008, Phys. Rev. Let. 100, 136406

• Pratt G.W. 1952 Phys. Rev. 88, 1217

• Ray A.K. and Trickey S.B. 1981 Phys. Rev. B24, 1751; erratum 1983, Phys. Rev. B28, 7352

• Rondinelli JM, Beng Bin and Marks LD. 2007, Comp. Mater. Sci. 40, 345-353 (also: Los Alamos archive, physics/0608160 (http://xxx.lanl.gov/abs/physics/0608160)

• Schwarz K., Neckel A and Nordgren J, J.Phys.F:Metal Phys. 9, 2509 (1979)

• Schwarz K., and Wimmer E, J.Phys.F:Metal Phys. 10, 1001 (1980)

• Schwarz K. and Blaha P.: Lecture Notes in Chemistry 67, 139 (1996)

• Schwarz K., P.Blaha and Madsen, G. K. H. Comp.Phys.Commun. 147, 71 (2002)

• Singh D., Krakauer H., and Wang C.-S. 1986 Phys. Rev. B34, 8391

• Singh, D. 1989 Phys. Rev. B40, 5428

• Singh D. 1991, Phys.Rev. B43, 6388

• Singh D. and Nordström L 2006, Plane waves, pseudopotentials and the LAPW method, $2^{nd}$ edition, Springer, New York

• Sjöstedt E, Nordström L and Singh D. J. 2000 Solid State Commun. 114, 15

• Sofo J and Fuhr J 2001: $WIENROOT/SRC/aim_sofo_notes.ps

• Soler J.M. and Williams A.R. 1989, Phys.Rev. B40, 1560

• Sorantin P.I., and Schwarz K.H. 1992, Inorg.Chem. 31, 567

• Stahn J, Pietsch U, Blaha P and Schwarz K. 2001, Phys.Rev. B63, 165205

• Tao Jianmin, Perdew J.P., Staroverov V. and Scuseria G. 2003, Phys.Rev.Let. 91, 146401

• Tran F, Blaha P Schwarz K and Novak P 2006, Phys. Rev. B 74, 155108

• Tran F, Laskowski R, Blaha P and Schwarz K. 2007, Phys. Rev. B 75, 115131

• Tran F and Blaha P 2009, Phys. Rev. Lett. 102, 226401

• von Barth U. and Hedin L. 1972 J. Phys. C.: Sol. St. Phys. 5, 1629

• Wei S.H., Krakauer H., and Weinert M. 1985 Phys. Rev. B 32, 7792

• Weinert M. 1981 J. Math. Phys. 22, 2433

• Weinert M., Wimmer E., and Freeman A.J. 1982 Phys. Rev. B26, 4571

• Wimmer E., Krakauer H., Weinert M., and Freeman A.J. 1981 Phys. Rev. B24, 864

• Wu Z., Cohen R., 2006 Phys. Rev. B73, 235116

• Yanchitsky B. and Timoshevskii T. 2001, Comp.Phys.Commun. 139, 235

• Yu R., Singh D. and Krakauer H. 1991, Phys.Rev. B43, 6411