TOMBO Ver.2 Manual

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3.1 COORDINATES.inp 25 Fig. 3.1 Atomic orbitals (AOs) available in <strong>TOMBO</strong> code: s-, p-, and d-orbitals are implemented
3.2 INPUT.inp 26 3.1.1 rct "XX_rct" is the radius of the non-overlapping atomic sphere (“rct”) of XX atom in units of [Å]. Here, note that user should write S _rct = 0.8 to define “rct” of S atom, for example, because the atomic symbols H, B, C, N, O, F, S, K, V, Y, and I are one character only, one blank is necessary between the atomic symbol and _. The sum of two “rct” values of adjacent atoms should not exceed the interatomic distance. The value of “rct” may strongly affect the one-shot GW calculation results. In such a case, “rct” should be chosen as small as possible, although the necessary cut-off energy for plane waves is increased. 3.1.2 nc "XX_nc" is the number of core AOs for which no truncation is performed. One should write N _nc = 1 [default] to define “nc” of N atom (1s only), for example. For titanium, the core orbitals of Ti are 1s 2 2s 2 2p 6 , so that there are 3 core AOs: 1s, 2s and 2p; so Ti_nc = 3. 3.1.3 nv "XX_nv" is the number of valence AOs for which truncation (to confine inside the atomic sphere) is performed. One should write N _nv = 2 [default] to define “nv” of N atom (2s and 2p), for example. For titanium, the valene orbitals of Ti are 3s 2 3p 6 3d 2 4s 2 , so that there are 4 valence AOs: 3s, 3p, 3d and 4s; so Ti_nv = 4. 3.1.4 ns "XX_ns" is the number of s-type AOs for XX atom. One should write N _ns = 2 [default] to define “ns” of N atom (1s and 2s), for example. For titanium, 1s 2 2s 2 2p 6 3s 2 3p 6 AOs are used because 4s is quite extended. Therefore there are 3 s AOs: 1s, 2s and 3s; so Ti_ns = 3. 3.1.5 np "XX_np" is the number of p-type AOs for XX atom. One should write N _np = 1 [default] to define “np” of N atom (2p), for example. For titanium, AOs of Ti are 1s 2 2s 2 2p 6 3s 2 3p 6 , so that there are 2 kinds of p orbits: 2p and 3p; so Ti_np = 2. 3.2 INPUT.inp A typical form of INPUT.inp is shown in Table 3.3. # and mean comments.
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: 3.1 COORDINATES.inp 24 10. The Atom
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 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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