Meeting 34, April 27 th
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Transcript of Meeting 34, April 27 th
Meeting 34, April 27th 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 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
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 # relaxed xc occopt tsmear qpt-grid kpt-grid1to volume GGA 4 (cold smearing) 0.04 Ha 2x2x3 4x4x62to 0 Gpa GGA 4 (cold smearing) 0.04 Ha 2x2x3 4x4x63NO LDA 4 (cold smearing) 0.04 Ha 2x2x3 4x4x64NO LDA 7 (gaussian smearing) 0.02 Ha 2x2x3 4x4x65to volume LDA 7 (gaussian smearing) 0.02 Ha 2x2x3 4x4x66to 0 Gpa GGA 7 (gaussian smearing) 0.02 Ha 2x2x3 4x4x67to 0 Gpa GGA 7 (gaussian smearing) 0.02 Ha 4x4x6 4x4x68to volume LDA 7 (gaussian smearing) 0.02 Ha 4x4x6 4x4x69to volume LDA 1 (forced semiconductor) 0.02 Ha 2x2x3 4x4x6
10to 0 Gpa GGA 7 (gaussian smearing) 0.02 Ha 2x2x2 8x8x8
attempt 1
attempt # relaxed xc occopt tsmear qpt-grid kpt-grid1to volume GGA 4 (cold smearing) 0.04 Ha 2x2x3 4x4x6
attempt 2
attempt # relaxed xc occopt tsmear qpt-grid kpt-gridto 0 Gpa GGA 4 (cold smearing) 0.04 Ha 2x2x3 4x4x6
attempt 3
attempt # relaxed xc occopt tsmear qpt-grid kpt-gridNO LDA 4 (cold smearing) 0.04 Ha 2x2x3 4x4x6
attempt 4
attempt # relaxed xc occopt tsmear qpt-grid kpt-gridNO LDA 7 (gaussian smearing) 0.02 Ha 2x2x3 4x4x6
attempt 5
attempt # relaxed xc occopt tsmear qpt-grid kpt-gridto volume LDA 7 (gaussian smearing) 0.02 Ha 2x2x3 4x4x6
attempt 6
attempt # relaxed xc occopt tsmear qpt-grid kpt-gridto 0 Gpa GGA 7 (gaussian smearing) 0.02 Ha 2x2x3 4x4x6
attempt 7
attempt # relaxed xc occopt tsmear qpt-grid kpt-gridto 0 Gpa GGA 7 (gaussian smearing) 0.02 Ha 4x4x6 4x4x6
attempt 8
attempt # relaxed xc occopt tsmear qpt-grid kpt-gridto volume LDA 7 (gaussian smearing) 0.02 Ha 4x4x6 4x4x6
attempt 9
attempt # relaxed xc occopt tsmear qpt-grid kpt-grid
Failed to Converge
to volume LDA 1 (forced semiconductor) 0.02 Ha 2x2x3 4x4x6
attempt 10
attempt # relaxed xc occopt tsmear qpt-grid kpt-gridto 0 Gpa GGA 7 (gaussian smearing) 0.02 Ha 2x2x2 8x8x8