TOMBO Ver.2 Manual

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Appendix A Materials Studio Materials Studio is software for simulating and modeling materials. It is developed and distributed by Accelrys. Now, I introduce how to use Materials Studio to build crystal model, 1 st Brillouin zone, and make SPOINT.inp file. Fig. A.1 Materials Studio
A.1 Build crystal model 64 A.1 Build crystal model Step 1 File → New... → 3D Atomistic Step 2 Build → Crystals → Build crystal... Step 3 Set "Space Group" and "Lattice Parameters". Fig. A.2 Build Crystal The default is space group P1, i.e. no symmetry. Rutile TiO 2 has the space group P42/MNM. By telling Materials Studio this symmetry it will automatically apply it to the atoms, thus generating atoms at the symmetry points. Add the lattice constant — click on the “Lattice” tab near the top of the “Build Crystal” window. Set Lengths and Angles. Step 4 Build → Add Atoms
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TOMBO Ver.2 Manual for LDA and GW C
Page 3 and 4:
Table of contents 1 Introduction 1
Page 5 and 6:
Table of contents v 3.2.42 Mcheb .
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1.2 Mixed basis formulation 2 to th
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1.2 Mixed basis formulation 4 Many-
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1.3 All-electron charge density and
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1.3 All-electron charge density and
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1.4 Calculation flow 10 1.4 Calcula
Page 17 and 18: 1.5 TDDFT dynamics simulation 12 of
Page 19 and 20: 2.2 The Green function 14 2.2 The G
Page 21 and 22: 2.4 Hedin’s equations (GWΓ metho
Page 23 and 24: 2.5 The GW approximation 18 The GW
Page 25 and 26: 2.6 One-shot GW approximation 20 or
Page 27 and 28: 3.1 COORDINATES.inp 22 3.1 COORDINA
Page 29 and 30: 3.1 COORDINATES.inp 24 10. The Atom
Page 31 and 32: 3.2 INPUT.inp 26 3.1.1 rct "XX_rct"
Page 33 and 34: 3.2 INPUT.inp 28 An example of INPU
Page 35 and 36: 3.2 INPUT.inp 30 3.2.5 Ulevel, Llev
Page 37 and 38: 3.2 INPUT.inp 32 calculation of the
Page 39 and 40: 3.2 INPUT.inp 34 Whether the subtra
Page 41 and 42: 3.2 INPUT.inp 36 3.2.30 smixSCF Cha
Page 43 and 44: 3.3 KPOINT.inp 38 3.2.42 Mcheb Numb
Page 45 and 46: 3.4 QPOINT.inp 40 10, line 15, and
Page 47 and 48: 3.5 SPOINT.inp 42 Table 3.9 QPOINT.
Page 49 and 50: Chapter 4 Output Files Note: 1. In
Page 51 and 52: 4.8 WaveF_HOMO-1.cube, WaveF_HOMO-1
Page 53 and 54: 4.9 GWA.out 48 Table 4.2 GWA.out of
Page 55 and 56: Chapter 5 Examples 5.1 LDA calculat
Page 57 and 58: 5.1 LDA calculation of isolated dim
Page 59 and 60: 5.2 Molecular Dynamics 54 Fig. 5.4
Page 61 and 62: 5.4 LDA calculation of rutile TiO 2
Page 63 and 64: 5.4 LDA calculation of rutile TiO 2
Page 65 and 66: 5.5 Wave function calculation of ru
Page 67: References 62 [12] M. S. Bahrany, M
Page 71 and 72: A.3 *.cell file 66 Fig. A.4 1 st Br
Page 73 and 74: A.3 *.cell file 68 Step 4 In "CASTE
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