Winmostar V10 Quantum ESPRESSO BoltzTraP

V10.0.5
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202046
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• Quantum ESPRESSOCygwinWM
URLSi.pbe-mt-fhi.UPF, Mg.pbe-mt-fhi.UPF Quantum ESPERSSOpseudo Winmostar http://www.quantum-espresso.org/pseudopotentials/fhi-pp-from-abinit-web-site
Cygwin • https://winmostar.com/jp/download_jp.htmlCygwin
3. Quantum ESPRESSO ()
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Copyright 2008-2021 X-Ability Co., Ltd.
Mg2Si Crystal system Cubic Space group Fm-3m (225) Lattice constants a=6.351 Asymmetric unit Si (0.0 0.0 0.0), Mg (0.25 0.25 0.25)
CIF

2. Basic – Use nbnd15
K_POINTSautomatic8 8 8 1 1 1 – Set ibrav = 2 and celldm – ecutwfc40, ecutrho400 – occupationssmearing
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1. Advanced
3. RunMg2Si_scf.pwin
1. ()
2. Output DirectoryContinue
3. Basic
– occupation = tetrahedra
1. Quantum ESPRESSO | Quantum ESPRESSO | BoltzTraP |
2. Create .instrans
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1. Tmax1200
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1. | Quantum ESPRESSO | BoltzTraP |
2. OK
1. Seebek Coefficient, T [K], 250, 300, 350
ctrl
T [K]E-Ef [eV]
3. Excelcsv
Ctrl +

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