TOMBO Ver.2 Manual

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A.3 *.cell file 67 Fig. A.5 CASTEP Calculation Step 3 In "CASTEP Electronic Options", choose " Electronic", click "Custom grid parameters", and set a, b and c of k-points in "Grid parameters" using Monkhorst-Pack grid. Fig. A.6 CASTEP Electronic Options
A.3 *.cell file 68 Step 4 In "CASTEP Calculation", click "Files...", and click "Save Files". Then we can obtain the input files of Materials Studio. Step 5 In "Project", right click, choose "Open Containing Folder". Fig. A.7 Input file 1 Step 6 Input files: (take ZnO for example) some files are hidden files. Fig. A.8 Input file 2 A.3.2 information of *.cell Take wurtzite ZnO for example, Open *.cell file, shown in Fig. A.9 Note:
Page 1 and 2:
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 .
Page 7 and 8:
1.2 Mixed basis formulation 2 to th
Page 9 and 10:
1.2 Mixed basis formulation 4 Many-
Page 11 and 12:
1.3 All-electron charge density and
Page 13 and 14:
1.3 All-electron charge density and
Page 15 and 16:
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 and 68: References 62 [12] M. S. Bahrany, M
Page 69 and 70: A.1 Build crystal model 64 A.1 Buil
Page 71: A.3 *.cell file 66 Fig. A.4 1 st Br
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