TOMBO Ver.2 Manual

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5.1 LDA calculation of isolated dimers 51 Figs. 5.2(a) and (b) represent the force and total energy of iron dimer (Fe 2 ) in the LSDA calculations with and without the spherical cut of Coulomb potential. In both calculations, unit cell is simple cubic, "nspin=6", and "Fe_rct=1.00". The lattice constant is 12 [Å] (6.8 [Å]) and "nod=17" ("nod=10") corresponding to the PW cut-off energy of 22.2 [Ry] (23.9 [Ry]) for the calculation with (without) the spherical cut. The two results with and without the spherical cut are slightly different. There is a minimum of the total energy at distance 2.00 [Å] (1.97 [Å]), where the Force crosses zero. (a) with spherical cut (b) without spherical cut Fig. 5.2 Force and total energy of iron dimer (Fe 2 ) versus bond length in a calculation with and without spherical cut. Figs. 5.3(a) and (b) represent the force and total energy of iron dimer (Ni 2 ) in the LSDA calculations with and without the spherical cut of Coulomb potential. In both calculations, unit cell is simple cubic, "nspin=2", and "Ni_rct=1.00". The lattice constant is 12 [Å] (6.8 [Å]) and "nod=17" ("nod=10") corresponding to the PW cut-off energy of 22.2 [Ry] (23.9 [Ry]) for the calculation with (without) the spherical cut. The two results with and without the spherical cut are slightly different. There is a minimum of the total energy at distance 2.03 [Å] (2.01 [Å]), where the Force crosses zero.
5.1 LDA calculation of isolated dimers 52 (a) with spherical cut (b) without spherical cut Fig. 5.3 Force and total energy of nickel dimer (Ni 2 ) versus bond length in a calculation with and without spherical cut. The COORDINATES.inp and INPUT.inp files for iron dimer (Fe 2 ) calculation is shown in Tables 5.1 and 5.2. Table 5.1 COORDINATES.inp of Fe 2 line 1 SYSTEM=Fe2 line 2 12.000000000000 line 3 1.000000000 0.000000000 0.000000000 line 4 0.000000000 1.000000000 0.000000000 line 5 0.000000000 0.000000000 1.000000000 line 6 2 line 7 Cartesian line 8 Fe 0.0000000000 0.0000000000 0.0000000000 line 9 Fe 1.1547005384 1.1547005384 1.1547005384 line 10 Fe_rct=1.00 line 11 Fe_ns=3 line 12 Fe_nc=3 line 13 Fe_nv=4 line 14 mesh=64 line 14 END_PARA
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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 .
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: Chapter 5 Examples 5.1 LDA calculat
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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