Program Convert the VASP into ChemCraft, openDX, XcrysDen

Byun Jae Duk

Flow chart

OUTCAR

Atom structure & Lattice

VASP convert

CHGCAR,LOCHG,PACHG

3D Grid data

Animation Atom Position by

stepChem

craft

OpenDX

XcrysDe

nVisual 3D data

Chemcraft

OpenDX

XcrysDe

n

OUTCAR

CHGCAR

CHGCAR,LOCPOT,PARCHG3D grid data.

Do z = 1, nDo y = 1, nDo x = 1, n write(6,*)ev(x,y,z)Enddo; Enddo; Enddo

Atom position by stepNeed File – (5)

read_pos_v1.0.f90write_pos_Chem_v1.0.f90write_pos_DX_v1.0.f90write_pos_xcrysden_v1.0.f90OUTCARs

Method of execution(pos)

[bjdpjq@comphys pos]$

[bjdpjq@comphys pos]$

[bjdpjq@comphys pos]$

lsMakefile 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

makeifort -c -w -mp -tpp5 -O3 read_pos_v1.0.f90ifort -c -w -mp -tpp5 -O3 write_pos_Chem_v1.0.f90ifort -c -w -mp -tpp5 -O3 write_pos_xcrysden_v1.0.f90ifort -c -w -mp -tpp5 -O3 write_pos_DX_v1.0.f90ifort -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

lsMakefile 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.owrite_pos_DX_v1.0.o write_pos_xcrysden_v1.0.o

[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 OUTCARsOUTCAR

Method of execution(pos)

Method of execution(pos) 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 number1

Enter the Nx Ny Nz for repeated cells1 1 1 Enter the output file name example The output file name will be : example.log [bjdpjq@comphys pos]$

lsexample.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.oMakefile OUTCAR1 read_pos_v1.0.owrite_pos_Chem_v1.0.f90 write_pos_DX_v1.0.f90 write_pos_xcrysden_v1.0.f90

Chg densityNeed File – (6)

read_chg_v1.0.f90write_chg_ChemCraft_v1.0.f90write_chg_DX_v1.0.f90write_chg_xcrysden_v1.0.f90OUTCARCHGCAR

Method of execution(chg)

[bjdpjq@comphys chg]$ lsCHGCAR 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]$ makeifort -c -w -mp -tpp5 -O3 read_chg_v1.0.f90ifort -c -w -mp -tpp5 -O3 write_chg_ChemCraft_v1.0.f90ifort -c -w -mp -tpp5 -O3 write_chg_xcrysden_v1.0.f90ifort -c -w -mp -tpp5 -O3 write_chg_DX_v1.0.f90ifort -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]$ lsCHGCAR 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

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,PARCHGCHGCAR

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 number2

Enter the output file nameexample 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 density1 1 1

Enter the Nx Ny Nz for repeated cells1 1 1

OpenDX

OpenDX

O2H4