TOMBO Ver.2 Manual

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3.5 SPOINT.inp 43 Table 3.11 SPOINT.inp for LDA of Si line 1 Direct line 2 2 line 3 0.2500000 0.2500000 0.2500000 1.00 line 4 0.2500000 0.2500000 -0.2500000 3.00 Table 3.12 is SPOINT.inp for a one-shot GW calculation Table 3.12 SPOINT.inp for one-shot GW of rutile TiO 2 line 1 Direct line 2 24 line 3 0.40000000 0.40000000 0.43750000 0.04000000 line 4 0.40000000 0.40000000 0.31250000 0.04000000 line 5 0.40000000 0.40000000 0.18750000 0.04000000 line 6 0.40000000 0.40000000 0.06250000 0.04000000 line 7 0.40000000 0.20000000 0.43750000 0.08000000 line 8 0.40000000 0.20000000 0.31250000 0.08000000 line 9 0.40000000 0.20000000 0.18750000 0.08000000 line 10 0.40000000 0.20000000 0.06250000 0.08000000 line 11 0.40000000 0.00000000 0.43750000 0.04000000 line 12 0.40000000 0.00000000 0.31250000 0.04000000 line 13 0.40000000 0.00000000 0.18750000 0.04000000 line 14 0.40000000 0.00000000 0.06250000 0.04000000 line 15 0.20000000 0.20000000 0.43750000 0.04000000 line 16 0.20000000 0.20000000 0.31250000 0.04000000 line 17 0.20000000 0.20000000 0.18750000 0.04000000 line 18 0.20000000 0.20000000 0.06250000 0.04000000 line 19 0.20000000 0.00000000 0.43750000 0.04000000 line 20 0.20000000 0.00000000 0.31250000 0.04000000 line 21 0.20000000 0.00000000 0.18750000 0.04000000 line 22 0.20000000 0.00000000 0.06250000 0.04000000 line 23 0.00000000 0.00000000 0.43750000 0.01000000 line 24 0.00000000 0.00000000 0.31250000 0.01000000 line 25 0.00000000 0.00000000 0.18750000 0.01000000 line 26 0.00000000 0.00000000 0.06250000 0.01000000
Chapter 4 Output Files Note: 1. In every calculation, output files includes OUTPUT.out, Status.out, and ISYS.out. There appear also CHARGE.bin for the next job when icontinue = 1 is set. 2. In the dynamics calculation when “M”, “X” or “A” is assigned in iApp of INPUT.inp, output files include also: posit.dat and eigen.dat as well as MD_Coordinates.xyz and MD_Coordinates.arc. 3. In the crystal calculation, output files includes also: band.out, and so on. 4. If “W” is assigned in iApp of INPUT.inp, output files includes also: WaveF_HOMO- 1.cube, WaveF_HOMO-1.grd, WaveF_HOMO-1.vasp, and so on. 5. If iCHG = 1 is set in INPUT.inp, output files includes also: ChargeDensity.cube, ChargeDensity.grd, and ChargeDensity.vasp. 6. In the GW calculation, output files include also: GWA.out. 7. In the Bethe–Salpeter equation (BSE) calculation, output files include also: PhotoAbsorptionSpectra.out. 4.1 OUTPUT.out In OUTPUT.out file, you can find the number of occupied states "noc", the number of plane waves "nw", the number of atomic orbitals "nao", and the cut-off energies for plane waves, Fock exchange and correlation, and so on. This file appears just after the execution starts, so you can check these information quickly.
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: 3.5 SPOINT.inp 42 Table 3.9 QPOINT.
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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