2018/7/24 Copyright (C) 2018 X-Ability Co.,Ltd. All
rights reserved. 2
Quantum ESPRESSO https://winmostar.com/jp/QE_install_manual_jp_win.pdf
Quantum ESPRESSO
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
SiMg
(BoltzTraP)
2018/7/24 Copyright (C) 2018 X-Ability Co.,Ltd. All rights reserved. 4

1. [] > [] 2. mg2si.cifC:¥winmos8¥samples¥si.cif 3. [] > [Quantum ESPRESSO] > []
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
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II. QESCF1
1. Basic Use nbnd15 KPOINTS=automatic8 8 8 1 1 1 occupations=smearing
2. Advance ecutwfc=40, ecutrho=400, conv_thr=1d-8 smearing=Marzari-vaderbiltdegauss=0.003
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II. QESCF2
2. Set [] > [Quantum ESPRESSO] > [Quantum ESPRESSO]
Mg2Si_scf.pwin
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1. [] > [Quantum ESPRESSO] > [] 2. Output Directory=Continue 3. Basic
calculation=nscf,
occupation=tetrahedra
III. QENSCF
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IV. intrans1
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IV. intrans2
.intrans
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1. Tmax1200 2. Start BoltzTraP
V. BoltzTraP
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1. [] > [BoltzTraP] > [BoltzTraP] 2. OK
VI. trace1
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Seebek Coefficient, T[K], 250, 300, 350 ctrl
Draw T=250, 300, 350 [K] T [K]E-Ef [eV]
3. Excelcsv
VI. trace2