TOMBO Ver.2 Manual

More documents

Recommendations

Info

3.3 KPOINT.inp 39 Note: line 1 Direct: k points in the fractional coordinates (coefficients for b 1 , b 2 , b 3 .); Cartesian: coefficients for 2π/A 1 in Cartesian coordinates; (A 1 is the lattice constant.) Note: line 2 For the LDA band calculation, “out + sum” should be equal to the number of k points listed below; “sum” and “out” should be set equal to 0. For the one-shot GW calculation, “out” is the number of k-points for output and “sum” is the number of k-points for the k-point sampling in the calculation of the polarization function for the correlation part of the self-energy (k points in “out” are inside the irreducible Brillouin Zone (BZ), but “sum” should be given in the whole BZ. Usually, “sum” should be given on Γ grid.); “out + sum” is the number of k-points for both “out” and “sum”. Note: line 3-7 weights for “out+sum” and “sum” are meaningful to calculate the polarization function. Table 3.6 KPOINT.inp for LDA of Si line 1 Direct line 2 16 0 0 line 3 0.500000000000 0.250000000000 0.750000000000 0.11764705882 line 4 0.500000000000 0.333333333333 0.666666666667 0.05882352941 line 5 0.500000000000 0.416666666667 0.583333333333 0.05882352941 line 6 0.500000000000 0.500000000000 0.500000000000 0.05882352941 line 7 0.375000000000 0.375000000000 0.375000000000 0.05882352941 line 8 0.250000000000 0.250000000000 0.250000000000 0.05882352941 line 9 0.125000000000 0.125000000000 0.125000000000 0.05882352941 line 10 0.000000000000 0.000000000000 0.000000000000 0.05882352941 line 11 0.100000000000 0.000000000000 0.100000000000 0.05882352941 line 12 0.200000000000 0.000000000000 0.200000000000 0.05882352941 line 13 0.300000000000 0.000000000000 0.300000000000 0.05882352941 line 14 0.400000000000 0.000000000000 0.400000000000 0.05882352941 line 15 0.500000000000 0.000000000000 0.500000000000 0.05882352941 line 16 0.500000000000 0.125000000000 0.625000000000 0.05882352941 line 17 0.437500000000 0.312500000000 0.750000000000 0.05882352941 line 18 0.375000000000 0.375000000000 0.750000000000 0.05882352941 Table 3.6 is KPOINT.inp for a LDA calculation of Si. The fourth column, i.e., the weight, is no meaning in the LDA calculation. The k points listed in Line 3, line 6, line
3.4 QPOINT.inp 40 10, line 15, and line 18 corresponds to the W, L, Γ, X, and K points, respectively. The 1st Brillouin zone of bcc and fcc crystals is shown in Fig. 3.2. Fig. 3.2 The first Brillouin zone of bcc and fcc crystals. Table 3.7 is KPOINT.inp for a one-shot GW calculation of rutile TiO 2 [26]. Table 3.7 KPOINT.inp for one-shot GW of rutile TiO 2 line 1 Direct line 2 6 0 2 line 3 0.00000 0.00000 0.00000 1.00 #Γ line 4 0.00000 0.00000 0.50000 1.00 #Z line 5 0.00000 0.50000 0.00000 1.00 #X line 6 0.00000 0.50000 0.50000 1.00 #R line 7 0.50000 0.50000 0.00000 1.00 #M line 8 0.50000 0.50000 0.50000 1.00 #A line 9 0.50000 0.00000 0.50000 1.00 line 10 0.50000 0.00000 0.00000 1.00 3.4 QPOINT.inp q points for the momentum transfer on Γ grid inside the irreducible BZ. This file is required for the one-shot GW crystal calculation only. Form of QPOINT.inp file is given by Table 3.8.
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: 3.3 KPOINT.inp 38 3.2.42 Mcheb Numb
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

TOMBO Ver.2 Manual

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

Delete template?

Save as template?