TOMBO Ver.2 Manual

More documents

Recommendations

Info

3.2 INPUT.inp 31 Note: When numerical ω integration is performed (ippmG=4,5), deltaE = 2.0 is recommended instead of the default value. 3.2.9 npp Number of plasmon poles. Default value for npp is 999. Note: Typically 100 is chosen in the case of ippmG = 1 and 2. This parameter is ignored in the case of ippmG = 0, 3, 4, 5. 3.2.10 nod Maximum number of nodes in PWs in each direction (necessary item for any type of calculation). Max number of |n 1 |, |n 2 |, |n 3 | of reciprocal lattice vector G = n 1 b 1 + n 2 b 2 + n 3 b 3 for PWs. Default value for "nod" is 10. The cut-off energy can be obtained by: E cut−o f f = ( 2π × nod A 1 ) 2 (3.2) in the unit of [Ry]. Here A 1 is the lattice constant (length of lattice vector a 1 ) in the unit of Bohr radius. Note: The cut-off energy can also be found in the "OUPUT.out" file. Note: Instead of giving nod, one may give Ecutoff, which is the cutoff energy of PWs, corresponding the maximum kinetic energy of PWs, in units of [Ry]. (For example, one may set Ecutoff = 24.d0 in INPUT.inp.) For isolated systems, 18 Ry is required for hydrogen atoms and 24 Ry required for transition metal, but 7 Ry is enough for carbon atoms and 3 Ry is enough for sodium and lithium atoms. In principle, one has to check the convergence of the total energy or level energies with increasing the cut-off energy (or "nod"). For crystal systems, because one has to reduce the radii of non-overlapping atomic spheres to, e.g., 0.8 [Å], "nod" (or "Ecutoff") should be chosen larger. 3.2.11 nog Maximum number of nodes in G waves in the Fock exchange (necessary item for HF and GW calculations only.) Max number of |n 1 |, |n 2 |, |n 3 | of reciprocal lattice vector G = n 1 b 1 + n 2 b 2 + n 3 b 3 for the exchange part of the self-energy Eq. (2.31). “nog” is also used for the Fourier space
3.2 INPUT.inp 32 calculation of the asymmetric potential inside the non-overlapping atomic sphere if iasym = 1 is set. Default value for "nog" is 20. Note: Typically set double of nod, because the spatially localized core contribution is quite important in the Fock exchange term. Note: The cut-off energy can also be found in the "OUPUT.out" file. 3.2.12 ncut Maximum number of nodes in G,G’ waves in the polarization function and the correlation part of the self-energy (necessary item for GW calculation only). Max number of |n 1 |, |n 2 |, |n 3 | of reciprocal lattice vector G = n 1 b 1 +n 2 b 2 +n 3 b 3 for the polarization function and the correlation part of the self-energy Eq. (2.33). Default value for "ncut" is 8. Note: Typically set the same number as nod or a little less than nod. (necessary item for GW calculations). Note: The cut-off energy can also be found in the "OUPUT.out" file. 3.2.13 noz Number of Fourier mesh for nuclear Coulomb tail. A smooth polynomial function inside the non-overlapping sphere connected to the 1/r long tail of nuclear Coulomb potential (see Fig. 1.4) is analytically Fourier transformed as Eq. (1.29) and summed over all atoms. "noz" is the maximum number of nodes in G waves in this Fourier transformation. It is then numerically Fourier back transformed along the radial direction in each atomic sphere to make spherical potential felt by AOs as Eq. (1.30). Default is noz = 24. For accurate calculation, large mesh such as 128 or 192 is recommended as well as mesh, which should be defined in COORDINATES.inp. 3.2.14 ncs Number of core states. "ncs" is the number of core states, which is excluded in the calculation of the correlation part of the self-energy in the GW calculation or fixed in the TDDFT dynamics in the adiabatic LDA calculation. The default value is ncs = 0. For example, in rutile TiO 2 , there are 2 Ti atoms and 4 O atoms in a unit cell: Ti: 1s 2 2s 2 2p 6 3s 2 3p 6 1 + 1 + 3 +1 +3 = 9 Note: p orbital contains p x , p y and p z , so the number is 3 for p orbital.
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: 3.2 INPUT.inp 30 3.2.5 Ulevel, Llev
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

TOMBO Ver.2 Manual

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

Delete template?

Save as template?