Force calculation and atomic-structure optimization for the full-potential linearized augmented plane-wave code WIEN

Computer Physics Communications

Volumn 94, Issue 1, 1996, Pages 31-48

  Kohler, Bernd ^a   Wilke, Steffen ^a   Scheffler, Matthias ^a   Kouba, Robert ^b   Ambrosch Draxl, Claudia ^b  

^a FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

^b UNIVERSITY OF GRAZ   (Austria)

Author keywords

Crystals; Density functional theory; Forces; LAPW; Linearized augmented plane wave method; Molecular dynamics; Molecules; Structure optimization; Supercell; Surfaces; Total energy

Indexed keywords

ATOMS; CALCULATIONS; COMPUTATIONAL GEOMETRY; CRYSTALS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; MOLECULES; OPTIMIZATION; PHYSICS; SURFACES;

ATOMIC STRUCTURE OPTIMIZATION; DENSITY FUNCTIONAL THEORY; FORCES; LINEARIZED AUGMENTED PLANE WAVE CODE; WIEN CODE;

CODES (SYMBOLS);

EID: 0030107348     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/0010-4655(95)00139-5     Document Type: Article

References (58)

1. J.C. Slater, Phys. Rev. 51 (1937) 846.
2. J.C. Slater, Advances in Quantum Chemistry I (1964) 35.
3. T.L. Loucks, Augmented Plane Wave Method (Benjamin, New York, 1967).
4. L.F. Mattheiss, J.H. Wood and A.C. Switendick, Meth. Comp. Phys 8 (1968) 64.
5. J.O. Dimmock. Solid State Phys. 26 (1971) 103.
6. H. Bross, Phys. Kondens. Mater. 3 (1964) 119; Z. Phys. B 81 (1990) 233.
7. H. Bross, Phys. Kondens. Mater. 3 (1964) 119; Z. Phys. B 81 (1990) 233.
8. P. Marcus, Int. J. Quantum. Chem. Suppl. 1 (1967) 567.
9. D.D. Koelling, J. Phys. Chem. Solids 33 (1972) 1335. D.D. Koelling and G.O. Arbman, J. Phys. F 5 (1975) 2041.
10. D.D. Koelling, J. Phys. Chem. Solids 33 (1972) 1335. D.D. Koelling and G.O. Arbman, J. Phys. F 5 (1975) 2041.
11. O.K. Andersen, Solid State Commun. 13 (1973) 133; Phys. Rev.B 12 (1975) 3060.
12. O.K. Andersen, Solid State Commun. 13 (1973) 133; Phys. Rev.B 12 (1975) 3060.
13. E. Wimmer, H. Krakauer, M. Weinert and A.J. Freeman, Phys. Rev. B 24 (1981) 864.
14. H.J. F. Jansen and A.J. Freeman, Phys. Rev. B 30 (1984) 561.
15. L.F. Mattheiss and D.R. Hamann, Phys. Rev. B 33 (1986) 823.
16. P. Blaha, K. Schwarz, P. Sorantin and S.B. Trickey, Comput. Phys. Commun. 59 (1990) 399.
17. D.J. Singh, Planewaves, Pseudopotentials and the LAPW Method (Kluwer Academic, Boston, 1994).
18. P. Blaha, K. Schwarz and P. Herzig, Phys. Rev. Lett. 54 (1985) 1192.
19. B. Kohler, M. Fuchs, K. Freihube and M. Scheffler, Phys. Rev. A 49 (1994) 5152.
20. P. Blaha, K. Schwarz, P. Dufek, G. Vielsack and W. Weber, Z. Naturforsch.48a (1993) 129.
21. B. Kohler, P. Ruggerone, S. Wilke, and M. Scheffler, Phys. Rev. Lett. 74 (1995) 1387; in: Electronic Surface and Interface States on Metallic Systems, eds. E. Bertel and M. Donath (World Scientific, Singapore, 1995).
22. B. Kohler, P. Ruggerone, S. Wilke, and M. Scheffler, Phys. Rev. Lett. 74 (1995) 1387; in: Electronic Surface and Interface States on Metallic Systems, eds. E. Bertel and M. Donath (World Scientific, Singapore, 1995).
23. J.M. Soler and A.R. Williams, Phys. Rev. B 40 (1989) 1560; B 42 (1990) 9728.
24. J.M. Soler and A.R. Williams, Phys. Rev. B 40 (1989) 1560; B 42 (1990) 9728.
25. R. Yu, D. Singh and H. Krakauer, Phys. Rev. B 43 (1991) 6411.
26. R. Yu, H. Krakauer and D. Singh, Phys. Rev. B 45 (1992) 8671.
27. S. Goedecker and K. Maschke, Phys. Rev. B 45 (1992) 1597.
28. H.G. Krimmel, J. Ehmann, C. Elsässer, M. Fähnle and J.M. Soler, Phys. Rev. B 50 (1994) 8846.
29. M. Fähnle, C. Elsässer and H. Krimmel, submitted to Physica Status Solidi B.
30. P. Blaha, K. Schwarz and R. Augustyn, WIEN93 (Technical University, Vienna, 1993); improved and updated UNIX version of the original copyrighted WIEN-code [13].
31. P. Hohenberg and W. Kohn, Phys. Rev. 136 (1964) A864.
32. W. Kohn and L.J. Sham, Phys. Rev. 140 (1965) A1133.
33. M.J. Gillan, J. Phys. Condens. Matter 1 (1989) 689.
34. J. Neugebauerand M. Scheffler, Phys. Rev. B 46 (1992) 16067.
35. W. Weinert and J.W. Davenport, Phys. Rev. B 45 (1992) 13709.
36. H. Hellmann, Einführung in die Quantenchemie (Deuieke, Leipzig, 1937) p. 285.
37. R.P. Feynman, Phys. Rev. 56 (1939) 340.
38. D.G. Pettifor, Commun. Phys. 1 (1976) 141; J. Phys. F 8 (1978) 219.
39. D.G. Pettifor, Commun. Phys. 1 (1976) 141; J. Phys. F 8 (1978) 219.
40. O.K. Andersen, O. Jepsen and D. Glötzel, in: Highlights of Condensed-Matter Theory, eds. F. Bassani, F. Fumi and M.P. Tosi (North Holland, Amsterdam, 1985) p. 59.
41. M. Methfessel and M. van Schilfgaarde, Phys. Rev. B 48 (1993) 4937.
42. P. Pulay, Mol. Phys. 17 (1969) 197.
43. C. Satoko, Chem. Phys. Lett. 83 (1981) 111; Phys. Rev. B 30 (1984) 1754.
44. C. Satoko, Chem. Phys. Lett. 83 (1981) 111; Phys. Rev. B 30 (1984) 1754.
45. P. Bendt and A. Zunger, Phys. Rev. Lett. 50 (1983) 1684.
46. M. Scheffler, J.P. Vigneron and G.B. Bachelet, Phys. Rev. B 31 (1985) 6541.
47. A.C. Hurley, Proc. Roy. Soc. London Ser. A 260 (1954) 379.
48. J.M. Soler and A.R. Williams, Phys. Rev. B 47 (1993) 6784.
49. M. Weinen, J. Math. Phys. 22 (1981) 2433.
50. G. Arfken, Mathematical Methods for Physicists (Academic Press, San Diego, 1985) p. 699.
51. C.G. Broyden, J.E. Dennis and J.J. More, J. Inst. Maths. Appl. 12 (1973) 223.
52. K.W. Brodlie, in: The State of the Art in Numerical Analysis, ed. D.A.H. Jacobs (Academic Press, London, 1977).
53. J.E. Dennis and R.B. Schnabel, Numerical Methods for Unconstrained Optimization and Nonlinear Equations (Prentice-Hall, Englewoods Cliffs, 1983).
54. W.H. Press, S.A. Teukolsky, W.T. Vetterling, and B.P. Flannery, Numerical Recipes in FORTRAN: the art of scientific computing (Cambridge University Press, Cambridge, 1992).
55. R. Stumpf and M. Scheffler, Comp. Phys. Commun. 79 (1994) 447.
56. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh and C. Fiolhais, Phys. Rev. B 46 (1992) 6671.
57. M. Altman, J.W. Chung, P.J. Estrup, J.M. Kosterlitz, J. Prybyla, D. Sahu and S.C. Ying, J. Vac. Sci. Technol. A 5 (1987) 1045.
58. P. Blaha, K. Schwarz, P. Dufek and R. Augustyn, WIEN95 (Technical University, Vienna, 1995); improved and updated UNIX version of the original copyrighted WIEN-code [13].