1. Program Convert the VASP into ChemCraft, openDX, XcrysDen Byun Jae Duk

2. Flow chart OUTCAR Atom structure & Lattice VASP convert CHGCAR,LOCHG,PACHG 3D Grid data Animation Atom Position by step Chemcraft OpenDX XcrysDen Visual 3D data Chemcraft OpenDX XcrysDen OUTCAR CHGCAR

3. CHGCAR,LOCPOT,PARCHG 3D grid data. Do z = 1, n Do y = 1, n Do x = 1, n write(6,*)ev(x,y,z) Enddo; Enddo; Enddo

4. Atom position by step Need File – (5) read_pos_v1.0.f90 write_pos_Chem_v1.0.f90 write_pos_DX_v1.0.f90 write_pos_xcrysden_v1.0.f90 OUTCARs

5. Method of execution (pos) [bjdpjq@comphys pos]$ ls Makefile OUTCAR OUTCAR1 read_pos_v1.0.f90 write_pos_Chem_v1.0.f90 write_pos_DX_v1.0.f90 write_pos_xcrysden_v1.0.f90 make ifort -c -w -mp -tpp5 -O3 read_pos_v1.0.f90 ifort -c -w -mp -tpp5 -O3 write_pos_Chem_v1.0.f90 ifort -c -w -mp -tpp5 -O3 write_pos_xcrysden_v1.0.f90 ifort -c -w -mp -tpp5 -O3 write_pos_DX_v1.0.f90 ifort -o vasp2pos.x read_pos_v1.0.o write_pos_Chem_v1.0.o write_pos_xcrysden_v1.0.o write_pos_DX_v1.0.o ls Makefile OUTCAR1 read_pos_v1.0.o write_pos_Chem_v1.0.f90 write_pos_DX_v1.0.f90 write_pos_xcrysden_v1.0.f90 OUTCAR read_pos_v1.0.f90 vasp2pos.x write_pos_Chem_v1.0.o write_pos_DX_v1.0.o write_pos_xcrysden_v1.0.o

6. [bjdpjq@comphys pos]$./vasp2pos.x ======================================= |Depart of physics, Dankook University | |Program convert the VASP OUTCARs into | |ChemCraft, DX, XcrySDen format | |Written Prof.Park Noe Jung | | Byun Jae Duk | | (Solid State Physics Lab) | ======================================= How many OUTCAR files do you have ? 1 Enter the file name of OUTCARs OUTCAR Method of execution(pos)

7. Number of Types = 2 1 C 2 6 2 H 4 1 Total Number of Atoms 6 Number of MD step 1 Number of MD step 2 … Number of MD step 27 Number of MD step 28 ============================= What do you want file format? ============================= ChemCraft --------------- 1 DX ---------------------- 2 XcrysDen ---------------- 3 ============================= Enter the number 1 Enter the Nx Ny Nz for repeated cells 1 1 1 Enter the output file name example The output file name will be : example.log [bjdpjq@comphys pos]$ls example.log OUTCAR read_pos_v1.0.f90 vasp2pos.x write_pos_Chem_v1.0.o write_pos_DX_v1.0.o write_pos_xcrysden_v1.0.o Makefile OUTCAR1 read_pos_v1.0.o write_pos_Chem_v1.0.f90 write_pos_DX_v1.0.f90 write_pos_xcrysden_v1.0.f90

8. Chg density Need File – (6) read_chg_v1.0.f90 write_chg_ChemCraft_v1.0.f90 write_chg_DX_v1.0.f90 write_chg_xcrysden_v1.0.f90 OUTCAR CHGCAR

9. Method of execution(chg) [bjdpjq@comphys chg]$ ls CHGCAR Makefile OUTCAR read_chg_v1.0.f90 write_chg_ChemCraft_v1.0.f90 write_chg_DX_v1.0.f90 write_chg_xcrysden_v1.0.f90 [bjdpjq@comphys chg]$ make ifort -c -w -mp -tpp5 -O3 read_chg_v1.0.f90 ifort -c -w -mp -tpp5 -O3 write_chg_ChemCraft_v1.0.f90 ifort -c -w -mp -tpp5 -O3 write_chg_xcrysden_v1.0.f90 ifort -c -w -mp -tpp5 -O3 write_chg_DX_v1.0.f90 ifort -o vasp2chg.x read_chg_v1.0.o write_chg_ChemCraft_v1.0.o write_chg_xcrysden_v1.0.o write_chg_DX_v1.0.o [bjdpjq@comphys chg]$ ls CHGCAR OUTCAR read_chg_v1.0.o write_chg_ChemCraft_v1.0.f90 write_chg_DX_v1.0.f90 write_chg_xcrysden_v1.0.f90 Makefile read_chg_v1.0.f90 vasp2chg.x write_chg_ChemCraft_v1.0.o write_chg_DX_v1.0.o write_chg_xcrysden_v1.0.o

10. Method of execution(chg) [bjdpjq@comphys chg]$./vasp2chg.x ======================================= |Depart of physics, Dankook University | |Program convert the VASP OUTCARs into | |ChemCraft, DX, XcrySDen format | |Written Prof.Park Noe Jung | | Byun Jae Duk | | (Solid State Physics Lab) | ======================================= Enter the name of CHD file: CHGCAR,LOCPOT,PARCHG CHGCAR

11. Method of execution(chg) CHGCAR Total Charge density: Datatype= 5 Number of atom types is TWO 1 C 2 2 H 4 Total Number of Atoms 6 n1,n2,n3= 84 24 84 Maximum density= 2.048673 Minimum density= -3.0605783E-04 what do you want file format ---------------------------- ChemCraft ------ 1 DX ------------- 2 XcrysDen ------- 3 ---------------------------- Enter the number 2 Enter the output file name example The output file name will be : example_chg.dx The output file name will be : example_pos.dx Enter the Nx Ny Nz for repeated charge density 1 1 1 Enter the Nx Ny Nz for repeated cells 1 1 1

12. OpenDX

13. O2H4