TOMBO Ver.2 Manual

More documents

Recommendations

Info

5.3 GW calculation of rutile TiO 2 55 Table 5.4 INPUT.inp of 2H + CO 2 line 1 CO2+H2=>HCOOH line 2 iApp =LMNN line 3 iAlg =S line 4 nod =12 line 5 ncs =0 line 6 noz =48 line 15 icontinue =0 line 16 isphcut =0 line 17 iTotalE =1 line 18 lpri =1 line 19 nspin =0 line 20 iMIX =3 line 21 smixSCF =0.80 line 23 iSblp =100 line 26 iasym =0 line 27 icalAO =0 line 28 iCry =0 line 29 iExcite =0 line 30 precLDA =0.00001d0 line 31 iFTapp =0 line 32 iCheb =0 line 33 nstep =1000 line 34 END_PARA 5.3 GW calculation of rutile TiO 2 Five input files are needed for the GW crystal calculation COORDINATES.inp (Table 3.2) INPUT.inp (Table 3.4) KPOINT.inp (Table 3.6) QPOINT.inp (Table 3.8) SPOINT.inp (Table 3.10) in addition to a sh file for submitting job. Table 5.5 is an example of sh file.
5.4 LDA calculation of rutile TiO 2 56 Table 5.5 A sh file for submitting job (run.sh) mkdir tmp date ./home/program/main date unsetenv LDR_CNTRL Note: "/home/program/main" is the file path of <strong>TOMBO</strong> code. When the job is finished, the GW result is list in "GWA.out" file. 5.4 LDA calculation of rutile TiO 2 Method: Self-consistent field (SCF) loop with special-point sampling (SPOINT.inp) and band structure calculations at the k-points (KPOINT.inp) on symmetry lines are performed within standard local density approximation (LDA) of density functional theory (DFT). In the LDA calculation, it needs 4 input files: COORDINATES.inp INPUT.inp KPOINT.inp SPOINT.inp The COORDINATES.inp and SPOINT.inp for LDA calculation are the same with those for GW calculation. In INPUT.inp file, some parameters should be modified: —————————————- iApp = LGNN → LNNN —————————————- For example, KPOINT.inp for LDA calculation is list as follow: line 1 Direct line 2 51 0 0 line 3 0.00000000000 0.00000000000 0.0000000000 1.00 #Γ line 4 0.00000000000 0.00000000000 0.0500000000 1.00 line 5 0.00000000000 0.00000000000 0.1000000000 1.00 line 6 0.00000000000 0.00000000000 0.1500000000 1.00
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: 5.2 Molecular Dynamics 54 Fig. 5.4
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
show all

TOMBO Ver.2 Manual

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

Delete template?

Save as template?