1. Meeting 34, April 27 th Theory: ZnSb Normal mode displacement vectors at gamma. And SrAlSiH dispersion curve attempts

2. ZnSb PROCEDURE  Take structure from literature and relax with a constant volume algorithm to minimize forces to less than 10 -3 eV/Å on each atom.  Pressure at -3.68*10 -3 GPa  Calculate dispersion curve.  All runs used a 4x4x4 kpoint grid  Ecut = 35 Ha

3. Si dispersion curve

4. Si modes at gamma acoustic

5. Si modes at gamma 526 cm -1

7. ZnSb Displacement vectors at Gamma

8. 35.85 cm-1

9. 38.40 cm-1

10. 43.54 cm-1

11. 46.75 cm-1

12. 50.33 cm-1

13. 54.04 cm-1

14. 54.37 cm-1

15. 56.29 cm-1

16. 57.07 cm-1

17. 57.68 cm-1

18. 61.22 cm-1

19. 61.35 cm-1

20. SrAlSiH dispersion curves Lee. et al

21. Table of attempts attempt #relaxedxcoccopttsmearqpt-gridkpt-grid 1to volumeGGA4 (cold smearing)0.04 Ha2x2x34x4x6 2to 0 GpaGGA4 (cold smearing)0.04 Ha2x2x34x4x6 3NOLDA4 (cold smearing)0.04 Ha2x2x34x4x6 4NOLDA7 (gaussian smearing)0.02 Ha2x2x34x4x6 5to volumeLDA7 (gaussian smearing)0.02 Ha2x2x34x4x6 6to 0 GpaGGA7 (gaussian smearing)0.02 Ha2x2x34x4x6 7to 0 GpaGGA7 (gaussian smearing)0.02 Ha4x4x6 8to volumeLDA7 (gaussian smearing)0.02 Ha4x4x6 9to volumeLDA1 (forced semiconductor)0.02 Ha2x2x34x4x6 10to 0 GpaGGA7 (gaussian smearing)0.02 Ha2x2x28x8x8

22. attempt 1 attempt #relaxedxcoccopttsmearqpt-gridkpt-grid 1to volumeGGA4 (cold smearing)0.04 Ha2x2x34x4x6

23. attempt 2 attempt #relaxedxcoccopttsmearqpt-gridkpt-grid to 0 GpaGGA4 (cold smearing)0.04 Ha2x2x34x4x6

24. attempt 3 attempt #relaxedxcoccopttsmearqpt-gridkpt-grid NOLDA4 (cold smearing)0.04 Ha2x2x34x4x6

25. attempt 4 attempt #relaxedxcoccopttsmearqpt-gridkpt-grid NOLDA7 (gaussian smearing)0.02 Ha2x2x34x4x6

26. attempt 5 attempt #relaxedxcoccopttsmearqpt-gridkpt-grid to volumeLDA7 (gaussian smearing)0.02 Ha2x2x34x4x6

27. attempt 6 attempt #relaxedxcoccopttsmearqpt-gridkpt-grid to 0 GpaGGA7 (gaussian smearing)0.02 Ha2x2x34x4x6

28. attempt 7 attempt #relaxedxcoccopttsmearqpt-gridkpt-grid to 0 GpaGGA7 (gaussian smearing)0.02 Ha4x4x6

29. attempt 8 attempt #relaxedxcoccopttsmearqpt-gridkpt-grid to volumeLDA7 (gaussian smearing)0.02 Ha4x4x6

30. attempt 9 attempt #relaxedxcoccopttsmearqpt-gridkpt-grid Failed to Converge to volumeLDA1 (forced semiconductor)0.02 Ha2x2x34x4x6

31. attempt 10 attempt #relaxedxcoccopttsmearqpt-gridkpt-grid to 0 GpaGGA7 (gaussian smearing)0.02 Ha2x2x28x8x8