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

ZnSb PROCEDURE  Take structure from literature and relax with a constant volume algorithm to minimize forces to less than 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

Si dispersion curve

Si modes at gamma acoustic

Si modes at gamma 526 cm -1

ZnSb Displacement vectors at Gamma

35.85 cm-1

38.40 cm-1

43.54 cm-1

46.75 cm-1

50.33 cm-1

54.04 cm-1

54.37 cm-1

56.29 cm-1

57.07 cm-1

57.68 cm-1

61.22 cm-1

61.35 cm-1

SrAlSiH dispersion curves Lee. et al

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

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

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

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

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

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

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

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

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

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

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