program convert the vasp into chemcraft, opendx, xcrysden byun jae duk
Post on 18-Jan-2018
228 Views
Preview:
DESCRIPTION
TRANSCRIPT
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
top related