meeting 34, april 27 th
DESCRIPTION
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 10 -3 eV /Å on each atom. - PowerPoint PPT PresentationTRANSCRIPT
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Meeting 34, April 27th Theory: ZnSb Normal mode displacement vectors at gamma. And SrAlSiH dispersion curve attempts
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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
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Si dispersion curve
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Si modes at gamma acoustic
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Si modes at gamma 526 cm-1
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ZnSb Displacement vectors at Gamma
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35.85 cm-1
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38.40 cm-1
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43.54 cm-1
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46.75 cm-1
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50.33 cm-1
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54.04 cm-1
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54.37 cm-1
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56.29 cm-1
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57.07 cm-1
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57.68 cm-1
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61.22 cm-1
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61.35 cm-1
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SrAlSiH dispersion curves
Lee. et al
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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
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attempt 1
attempt # relaxed xc occopt tsmear qpt-grid kpt-grid1to volume GGA 4 (cold smearing) 0.04 Ha 2x2x3 4x4x6
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attempt 2
attempt # relaxed xc occopt tsmear qpt-grid kpt-gridto 0 Gpa GGA 4 (cold smearing) 0.04 Ha 2x2x3 4x4x6
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attempt 3
attempt # relaxed xc occopt tsmear qpt-grid kpt-gridNO LDA 4 (cold smearing) 0.04 Ha 2x2x3 4x4x6
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attempt 4
attempt # relaxed xc occopt tsmear qpt-grid kpt-gridNO LDA 7 (gaussian smearing) 0.02 Ha 2x2x3 4x4x6
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attempt 5
attempt # relaxed xc occopt tsmear qpt-grid kpt-gridto volume LDA 7 (gaussian smearing) 0.02 Ha 2x2x3 4x4x6
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attempt 6
attempt # relaxed xc occopt tsmear qpt-grid kpt-gridto 0 Gpa GGA 7 (gaussian smearing) 0.02 Ha 2x2x3 4x4x6
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attempt 7
attempt # relaxed xc occopt tsmear qpt-grid kpt-gridto 0 Gpa GGA 7 (gaussian smearing) 0.02 Ha 4x4x6 4x4x6
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attempt 8
attempt # relaxed xc occopt tsmear qpt-grid kpt-gridto volume LDA 7 (gaussian smearing) 0.02 Ha 4x4x6 4x4x6
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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
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attempt 10
attempt # relaxed xc occopt tsmear qpt-grid kpt-gridto 0 Gpa GGA 7 (gaussian smearing) 0.02 Ha 2x2x2 8x8x8