TOMBO Ver.2 Manual

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3.2 INPUT.inp 27 Table 3.3 Form of INPUT.inp line 1 line 2 line 3 line 4 line 5 line 6 line 7 line 8 line 9 line 10 line 11 line 12 line 13 line 14 line 15 line 16 line 17 line 18 line 19 line 20 line 21 line 22 line 23 line 24 line 25 line 26 line 27 line 28 line 29 line 30 line 31 line 32 line 33 line 34 name of the target system (arbitrary) iApp iAlg ippmG jmax deltaE npp nod nog ncut noz ncs nol nband q_eliminate icontinue isphcut iTotalE lpri nspin iMIX smixSCF nSDCG iSblp iSblp2 smixTD iasym icalAO iCry precLDA iFTapp iCheb nstep END_PARA
3.2 INPUT.inp 28 An example of INPUT.inp for one-shot GW calc. of rutile TiO 2 [26] is shown in Table 3.4. Table 3.4 INPUT.inp of rutile TiO 2 line 1 system=Rutile_TiO2 line 2 iApp =LGNN line 3 iAlg =D line 4 ippmG =4 line 5 jmax =200 line 6 deltaE =2.0d0 line 7 npp =100 line 8 nod =8 line 9 nog =18 line 10 ncut =5 line 11 noz =18 line 12 ncs =22 line 13 nol =400 line 14 nband =10 line 15 q_eliminate =0.005d0 line 16 icontinue =0 line 17 isphcut =0 line 18 iTotalE =0 line 19 lpri =1 line 20 nspin =0 line 21 iMIX =0 line 22 smixSCF =0.80d0 line 23 nSDCG =8 line 24 iSblp =80 line 25 iSblp2 =15 line 26 smixTD =0.80d0 line 27 iasym =0 line 28 icalAO =0 line 29 iCry =1 line 30 precLDA =0.0001d0 line 31 iFTapp =0 line 32 iCheb =0 line 33 nstep =1 line 34 END_PARA
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: 3.2 INPUT.inp 26 3.1.1 rct "XX_rct"
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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