TOMBO Ver.2 Manual

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Preface This Manual is prepared for all users, who want to perform LDA and GW calculations with TOMBO Ver.2. Chapters 1-5 describe a basic concept of TOMBO, a basic knowledge for GW, Input files, Output files, and an example of GW calculation of rutile TiO 2 , respectively. In Appendix A, usage of the user interface “Materials Studio®” for crystal calculations is described. TOMBO is a first-principles program using the all-electron mixed basis approach, in which one-particle (Kohn–Sham or quasiparticle) wave functions are expressed in a linear combination of both atomic orbitals and plane waves. This approach is described in detail in the following reference. Anyone who publishes any result using TOMBO has to cite this reference: Shota Ono, Yoshifumi Noguchi, Ryoji Sahara, Yoshiyuki Kawazoe, and Kaoru Ohno, TOMBO: All-electron mixed-basis approach to condensed matter physics , Computer Physics Communications 189, 20-30 (2015). DOI: 10.1016/j.cpc.2014.11.012 TOMBO can handle both isolated systems and crystal (or periodic) systems in a unified way. It can perform not only LDA calculations but also GW (+ Bethe–Salpter equation) calculations. The TOMBO Ver.2 code, manuals, and related information are available from the web site of Kaoru Ohno Laboratory at Yokohama National University: http://www.ohno.ynu.ac.jp/tombo/index.html Any correspondence can be sent to tombo@ynu.ac.jp. 30 October 2015 TOMBO Group
Table of contents 1 Introduction 1 1.1 Short introduction of TOMBO . . . . . . . . . . . . . . . . . . . . . . . . 1 1.2 Mixed basis formulation . . . . . . . . . . . . . . . . . . . . . . . . . . . 2 1.3 All-electron charge density and potential . . . . . . . . . . . . . . . . . . . 6 1.4 Calculation flow . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10 1.5 TDDFT dynamics simulation . . . . . . . . . . . . . . . . . . . . . . . . . 11 2 The GW Approximation 13 2.1 The quasiparticle band gap . . . . . . . . . . . . . . . . . . . . . . . . . . 13 2.2 The Green function . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 14 2.3 The self-energy . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15 2.4 Hedin’s equations (GWΓ method) . . . . . . . . . . . . . . . . . . . . . . 16 2.5 The GW approximation . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17 2.6 One-shot GW approximation . . . . . . . . . . . . . . . . . . . . . . . . . 19 3 Input Files 21 3.1 COORDINATES.inp . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 22 3.1.1 rct . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 26 3.1.2 nc . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 26 3.1.3 nv . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 26 3.1.4 ns . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 26 3.1.5 np . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 26 3.2 INPUT.inp . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 26 3.2.1 iApp . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 29 3.2.2 iAlg . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 29 3.2.3 iexc . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 29 3.2.4 iCHG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 29 3.2.5 Ulevel, Llevel . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30
Page 1: TOMBO Ver.2 Manual for LDA and GW C
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
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Chapter 5 Examples 5.1 LDA calculat
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5.1 LDA calculation of isolated dim
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5.2 Molecular Dynamics 54 Fig. 5.4
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5.4 LDA calculation of rutile TiO 2
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5.4 LDA calculation of rutile TiO 2
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5.5 Wave function calculation of ru
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References 62 [12] M. S. Bahrany, M
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A.1 Build crystal model 64 A.1 Buil
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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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