Comparison of the projector augmented-wave, pseudopotential, and linearized augmented-plane-wave formalisms for density-functional calculations of solids

Physical Review B - Condensed Matter and Materials Physics

Volumn 55, Issue 4, 1997, Pages 2005-2017

  Holzwarth, N ^a   Matthews, G ^a   Dunning, R ^a   Tackett, A ^a   Zeng, Y ^a  

^a WAKE FOREST UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001667416     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.55.2005     Document Type: Article

References (31)

1. P. E. Blöchl, Phys. Rev. B 50, 17t953 (1994). We have attempted to follow the notation introduced in this reference.
2. David Vanderbilt, Phys. Rev. B 41, 7892 (1990).
3. Peter E. Blöchl, Phys. Rev. B 41, 5414 (1990).
4. Chris B. Van de Walle and P. E. Blöchl, Phys. Rev. 47, 4244 (1993).
5. Peter Marl, Karlheinz Schwarz, and Peter E. Blöchl, J. Chem. Phys. 100, 8194 (1994).
6. J. Sarnthein, K. Schwarz and P. E. Blöchl, Phys. Rev. B 53, 9084 (1996).
7. Steven G. Louie, Kai-Ming Ho and Marvin L. Cohen, Phys. Rev. B 19, 1774 (1979).
8. P. Blaha, K. Schwarz, P. Dufek, and R. Augustyn, computer code WIEN95, Technical University of Vienna, Vienna, 1995. [Improved and updated Unix version of the original copyrighted WIEN-code, which was published by P. Blaha, K. Schwarz, P. Sorantin and S. B. Trickey, in Comput. Phys. Commun. 59, 399 (1990)].
9. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
10. W. Kohn and L. J. Sham, Phys. Rev.ibid. 140, A1133 (1965).
11. Warren E. Pickett, Comput. Phys. Rep. 9, 115 (1989).
12. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992).
13. N. A. W. Holzwarth and Y. Zeng, Phys. Rev. B 49, 2351 (1994).
14. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13t244 (1992).
15. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh and D. Fiolhais, Phys. Rev. B 46, 6671 (1992).
16. U. von Barth and C. D. Gelatt, Phys. Rev. B 21, 2222 (1980).
17. Alan F. Wright and J. S. Nelson, Phys. Rev. B 50, 2159 (1994).
18. Y. Zeng and N. A. W. Holzwarth, Phys. Rev. 50, 8214 (1994);Y. Zeng (unpublished).
19. L. F. Mattheiss and D. R. Hamann, Phys. Rev. B 33, 823 (1986).
20. P. P. Ewald, Ann. Phys. (Leipzig) 64, 253 (1921).
21. J. Ihm, Alex Zunger and Marvin L. Cohen, J. Phys. C 12, 4409 (1979).
22. Ernest R. Davidson, Comput. Phys. 7, 519 (1993).
23. Alexander Khein, Phys. Rev. B 51, 16t608 (1995).
24. Xavier Gonze, Roland Stumpf, and Matthias Scheffler, Phys. Rev. B 44, 8503 (1991).
25. Xavier Gonze, Peter Käckell, and Matthias Scheffler, Phys. Rev. 41, 12t264 (1990).
26. C.-L. Fu and K.-M. Ho, Phys. Rev. B 28, 5480 (1983).
27. F. D. Murnaghan, Proc. Natl. Acad. Sci. U.S.A. 30, 244 (1944).
28. Experimental results quoted in the Hartree-Fock study of M. Catti, R. Dovesi, A. Pavese and V. R. Saunders, J. Phys. Condens. Matter 3, 4151 (1991).
29. Experimental results quoted in the pseudopotential study of K. J. Chang and Marvin L. Cohen, Phys. Rev. B 35, 8196 (1987).
30. V. L. Sliwko, P. Mohn, K. Schwarz and P. Blaha, J. Phys. Condens. Matter 8, 799 (1996). Slight differences in our results for Ca and V are due to our less accurate but internally consistent Brillouin zone integration technique.
31. Renata M. Wentzcovitch and Henry Krakauer, Phys. Rev. B 42, 4563 (1990). A different choice of LDA functional yielded different results for Ca.