TOMBO Ver.2 Manual

More documents

Recommendations

Info

5.4 LDA calculation of rutile TiO 2 57 line 7 0.00000000000 0.00000000000 0.2000000000 1.00 line 8 0.00000000000 0.00000000000 0.2500000000 1.00 line 9 0.00000000000 0.00000000000 0.3000000000 1.00 line 10 0.00000000000 0.00000000000 0.3500000000 1.00 line 11 0.00000000000 0.00000000000 0.4000000000 1.00 line 12 0.00000000000 0.00000000000 0.4500000000 1.00 line 13 0.00000000000 0.00000000000 0.5000000000 1.00 #Z line 14 0.00000000000 0.05000000000 0.4500000000 1.00 line 15 0.00000000000 0.10000000000 0.4000000000 1.00 line 16 0.00000000000 0.15000000000 0.3500000000 1.00 line 17 0.00000000000 0.20000000000 0.3000000000 1.00 line 18 0.00000000000 0.25000000000 0.2500000000 1.00 line 19 0.00000000000 0.30000000000 0.2000000000 1.00 line 20 0.00000000000 0.35000000000 0.1500000000 1.00 line 21 0.00000000000 0.40000000000 0.1000000000 1.00 line 22 0.00000000000 0.45000000000 0.0500000000 1.00 line 23 0.00000000000 0.50000000000 0.0000000000 1.00 #X line 24 0.00000000000 0.50000000000 0.0500000000 1.00 line 25 0.00000000000 0.50000000000 0.1000000000 1.00 line 26 0.00000000000 0.50000000000 0.1500000000 1.00 line 27 0.00000000000 0.50000000000 0.2000000000 1.00 line 28 0.00000000000 0.50000000000 0.2500000000 1.00 line 29 0.00000000000 0.50000000000 0.3000000000 1.00 line 30 0.00000000000 0.50000000000 0.3500000000 1.00 line 31 0.00000000000 0.50000000000 0.4000000000 1.00 line 32 0.00000000000 0.50000000000 0.4500000000 1.00 line 33 0.00000000000 0.50000000000 0.5000000000 1.00 #R line 34 0.05000000000 0.50000000000 0.4500000000 1.00 line 35 0.10000000000 0.50000000000 0.4000000000 1.00 line 36 0.15000000000 0.50000000000 0.3500000000 1.00 line 37 0.20000000000 0.50000000000 0.3000000000 1.00 line 38 0.25000000000 0.50000000000 0.2500000000 1.00 line 39 0.30000000000 0.50000000000 0.2000000000 1.00 line 40 0.35000000000 0.50000000000 0.1500000000 1.00 line 41 0.40000000000 0.50000000000 0.1000000000 1.00 line 42 0.45000000000 0.50000000000 0.0500000000 1.00
5.4 LDA calculation of rutile TiO 2 58 line 43 0.50000000000 0.50000000000 0.0000000000 1.00 #M line 44 0.50000000000 0.50000000000 0.0500000000 1.00 line 45 0.50000000000 0.50000000000 0.1000000000 1.00 line 46 0.50000000000 0.50000000000 0.1500000000 1.00 line 47 0.50000000000 0.50000000000 0.2000000000 1.00 line 48 0.50000000000 0.50000000000 0.2500000000 1.00 line 49 0.50000000000 0.50000000000 0.3000000000 1.00 line 50 0.50000000000 0.50000000000 0.3500000000 1.00 line 51 0.50000000000 0.50000000000 0.4000000000 1.00 line 52 0.50000000000 0.50000000000 0.4500000000 1.00 line 53 0.50000000000 0.50000000000 0.5000000000 1.00 #A Note: 1 st k point, 2 nd k point, ..., and 51 st k point are listed from line 3 to line 53, and the energy-band outputs of these k points are "band_0001.out", "band_0002.out", ..., "band_0051.out". Note: In line 2, numbers of k points (the first number) is meaningful within LDA band structure calculation, but the second and third numbers( , 0, 0 ) is anyway required. Note: weight is meaningless in the LDA calculation and “out”-only k points, but should be given.) How to look at output data: band_0001.out energy eigenvalues (at sequential k points) in the 1 st band band_0002.out energy eigenvalues (at sequential k points) in the 2 nd band ... ... band.out energy eigenvalues (at sequential k points) in all bands. With the GWA.out and band.out files, we obtain GW and LDA calculation results. We make the figure of band structure, shown in Fig. 5.5
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: 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
show all

TOMBO Ver.2 Manual

You also want an ePaper? Increase the reach of your titles

Delete template?

Save as template?