Introducing k-point parallelism into VASP

Computer Physics Communications

Volumn 183, Issue 8, 2012, Pages 1696-1701

  Maniopoulou, Asimina ^a   Davidson, Erlend R M ^b   Grau Crespo, Ricardo ^b   Walsh, Aron ^c   Bush, Ian J ^a   Catlow, C Richard A ^b   Woodley, Scott M ^b  

^a Numerical Algorithms Group   (United Kingdom)

^b UNIVERSITY COLLEGE LONDON   (United Kingdom)

^c University of Bath   (United Kingdom)

Author keywords

DFT; k Points; Methods of electronic structure calculations; Parallelization; Plane waves

Indexed keywords

DFT; ELECTRONIC STRUCTURE CALCULATIONS; K-POINTS; PARALLELIZATIONS; PLANE WAVE;

CALCULATIONS; DENSITY FUNCTIONAL THEORY; ELASTIC WAVES; ELECTRONIC STRUCTURE; GRAPHENE; HYDROGEN; METALLIC COMPOUNDS;

PARALLEL PROCESSING SYSTEMS;

EID: 84860282601     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2012.03.009     Document Type: Article

References (52)

1. R. Car, and M. Parrinello Phys. Rev. Lett. 55 1985 2471
2. P. Hohenberg, and W. Kohn Phys. Rev. 136 1964 B864
3. W. Kohn, and L.J. Sham Phys. Rev. 140 1965 A1133
4. J.C. Phillips Phys. Rev. 112 1958 685
5. M.L. Cohen, and V. Heine Solid State Phys. 24 1970 37
6. M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias, and J.D. Joannopoulos Rev. Mod. Phys. 64 1992 1045
7. http://www.hector.ac.uk.
8. G. Kresse, and J. Hafner Phys. Rev. B 47 1993 558
9. G. Kresse, and J. Hafner Phys. Rev. B 49 1994 14251
10. G. Kresse, and J. Furthmüller Comput. Mater. Sci. 6 1996 15
11. G. Kresse, and J. Furthmüller Phys. Rev. B 54 1996 11169
12. http://cms.mpi.univie.ac.at/vasp/vasp/vasp.html.
13. http://www.hpcx.ac.uk/research/hpc/technical-reports/HPCxTR0303.pdf.
14. http://www.hpcx.ac.uk/research/hpc/technical-reports/HPCxTR0510.pdf.
15. M.D. Segall, P.L.D. Lindan, M.J. Probert, C.J. Pickard, P.J. Hasnip, S.J. Clark, and M.C. Payne J. Phys.: Cond. Matt. 14 11 2002 2717 2743
16. S.J. Clark, M.D. Segall, C.J. Pickard, P.J. Hasnip, M.J. Probert, K. Refson, and M.C. Payne Z. Kristallogr. 220 5-6 2005 567 570
17. R. Dovesi, R. Orlando, B. Civalleri, R. Roetti, V.R. Saunders, and C.M. Zicovich-Wilson Z. Kristallogr. 220 2005 571
18. R. Dovesi, V.R. Saunders, R. Roetti, R. Orlando, C.M. Zicovich-Wilson, F. Pascale, B. Civalleri, K. Doll, N.M. Harrison, I.J. Bush, P. DArco, and M. Llunell CRYSTAL09 CRYSTAL09 Users Manual 2009 University of Torino Torino
19. N.W. Ashcroft, and N.D. Mermin Solid State Physics 1976 Holt Saunders Philadelphia
20. I.J. Bush, S. Tomić, B.G. Searle, G. Mallia, C.L. Bailey, B. Montanari, L. Bernasconi, and N.M. Harrison Proc. Roy. Soc. A 467 2011 2112 2126
21. I.J. Bush ACM SIGPLAN Fortran Forum 29 3 2011
22. G. Amdahl, in: AFIPS Conference Proceedings, vol. 30, 1967, pp. 483-485.
23. R. Grau-Crespo, A.Y. Al-Baitai, I. Saadoune, and N.H. De Leeuw J. Phys.: Cond. Matter 22 2010 255401
24. H.R. Chauke, P. Murovhi, P.E. Ngoepe, N.H. de Leeuw, and R. Grau-Crespo J. Phys. Chem. C 114 2010 15403 15409
25. R. Grau-Crespo, K.C. Smith, T.S. Fisher, N.H. de Leeuw, and U.V. Waghmare Phys. Rev. B 80 2009 174117
26. R. Grau-Crespo, N. Cruz-Hernández, J.F. Sanz, and N.H. de Leeuw J. Mater. Chem. 19 2009 710 717
27. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
28. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 78 1997 1396
29. A.D. Becke Density functional thermochemistry. III. The role of exact exchange J. Chem. Phys. 98 1993 5648
30. http://www.hector.ac.uk/service/hardware/.
31. M. Gajdos, K. Hummer, G. Kresse, J. Furthmuller, and F. Bechstedt Phys. Rev. B 73 2006 045112
32. J. Paier, M. Marsman, and G. Kresse Phys. Rev. B 78 2008 121201
33. A. Walsh, C.R.A. Catlow, A.A. Sokol, and S.M. Woodley Chem. Mater. 21 2009 4962
34. C. Korber Phys. Rev. B 81 2010 165207
35. A. Walsh Phys. Rev. Lett. 100 2008 167402
36. A. Walsh, C.R.A. Catlow, K.H.L. Zhang, and R.G. Egdell Phys. Rev. B 83 2011 161202
37. B. Adolph, J. Furthmüller, and F. Bechstedt Phys. Rev. B 63 2001 125108
38. F.J. Morin Phys. Rev. Lett. 3 1959 34 36
39. S.M. Woodley Chem. Phys. Lett. 453 4-6 2008 167 172
40. C. Tang, P. Georgopoulos, M.E. Fine, J.B. Cohen, M. Nygren, G.S. Knapp, and A. Aldred Phys. Rev. B 31 1985 1000 1011
41. T.D. Manning, and I.P. Parkin J. Mater. Chem. 14 2004 2554 2559
42. M. Netsianda, P.E. Ngoepe, C. Richard, and S.M. Woodley Chem. Mater. 20 5 2008 1764 1772
43. N.R. Mlyuka, G.A. Niklasson, and C.G. Granqvist Appl. Phys. Lett. 95 2009 171909
44. W. Burkhardt, T. Christmann, S. Franke, W. Kriegseis, D. Meister, B.K. Meyer, W. Niessner, D. Schalch, and A. Scharmann Thin Solid Films 402 2002 226 231
45. F.A. Cotton, and G. Wilkinson Advanced Inorganic Chemistry 5th ed. 1988 Wiley-Interscience New York xxi+1145 pp
46. R. Grau-Crespo, N.H. De Leeuw, S. Hamad, and U.V. Waghmare Proc. R. Soc. Lond. Ser. A Math. Phys. Eng. Sci. 467 2011 1925 1938
47. K.C. Smith, T.S. Fisher, U.V. Waghmare, and R. Grau-Crespo Phys. Rev. B 82 2010 134109
48. J. Du, Y. Gao, H. Luo, L. Kang, Z. Zhang, Z. Chen, and C. Cao Solar Energy Materials and Solar Cells 95 2011 469 475
49. C.G. Granqvist, G.A. Niklasson, N.R. Mlyuka, Thermochromic material and fabrication thereof, WO/2010/038202, 2010.
50. C. Lee, X.D. Wei, J.W. Kysar, and J. Hone Science 321 2008 5887
51. Ž. Šljivančanin, E. Rauls, L. Hornekær, W. Xu, F. Besenbacher, and B. Hammer J. Chem. Phys. 131 2009 084706
52. P.E. Blöchl Phys. Rev. B 50 1994 17953