Manual

Introduction
VASPMO aims at visualizing wavefunctions (or molecular orbitals) from VASP calculations. It reads VASP's output files PROCAR and CONTCAR, and exports an .out file in Gaussian's output format, which can be visualized by many popular visualization tools, such as JMol, Molekel, Chemcraft, Gabedit and Molden, etc. These tools can further generate *.cube files, which can be visualized by an even wider range of softwares.

Pulications where the use of VASPMO has been acknowledged:

J. Phys.: Condens. Matter 24 165301 (2012)
RSC Adv. 5, 79868 (2015)
J. Phys. Chem. C 120, 2149 (2016)
J. Phys. Chem.C 121, 21482 (2017)
J. Magn. Magn. Mater. 451, 360 (2018)
Inorg. Chem. 56, 14926 (2017)
J. Magn. Magn. Mater. 451, 360 (2018)
Appl. Surf. Sci. 433, 862 (2018)
Phys. Chem. Chem. Phys. 20, 7333 (2018)
ACS Appl. Energy Mater. 1, 1435 (2018)
Phys. Chem. Chem. Phys. 20, 22739 (2018)
Appl. Surf. Sci. 459, 812 (2018)
Appl. Surf. Sci. 487, 1222 (2019)
Int. J. Hydrog. Energy 45, 2975 (2020)
Appl. Surf. Sci. 499, 143964 (2020)
Appl. Surf. Sci. 540, 148365 (2021)
Nat. Energy 6, 614 (2021)
J. Chem. Inf. Model. 62, 1863 (2022)
ACS Omega 7, 41586 (2022)
Appl. Surf. Sci. 614, 156205 (2023)
Adv. Mater. Interfaces 10, 201949 (2022)
Appl. Surf. Sci. 616, 156440 (2023)
Adv. Funct. Mater. 33, 2301343 (2023)
J. Phys. Chem. C 127, 12913 (2023)
Nat. Commun. 14, 3926 (2023)
Adv. Energy Mater. 13, 2302692 (2023)
Nat. Mater. 23, 1654 (2024)
J. Phys. Chem. C 129, 8, 4215 (2025)

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What's new in version 4.01:
1. Fixed the problem when treating over 1000 bands

What's new in version 4.0:
1. Now, VASP v4.0 works for later versions of VASP (e.g., v5.4.*), although
the validity with VASP 6+ has not been tested yet.
2. Fixed the problem for visualization by JMol (tested for JMol 14.30.2).
3. Automatically determine the numbers of alpha and beta electrons from PROCAR.
The "-e" option has been removed for it will never be required.
4. Automatic normalization of the MOs so that their shapes are more
appropriately visualized.
5. Phase determined by the larger real/imaginary component, which is more
reasonable than the previous scheme (i.e., phase always determined by the
real part)
6. Fixed the bug that beta MOs are not written in the output for spin-polarized
calculations.

Compilation:
Any standard C/C++ compiler will do the job. There are basically two ways to
compile VASPMO:
1. At the program's directory, just type:
make
The executable vaspmo is to be found in folder bin/ after the compilation
is successful.
2. Go to folder src/ and type the following command:
gcc -o vaspmo -lm vaspmo.c

How to use:
1. VASP calulations for wavefunction outputs
1) Obtaining PROCAR file
VASP version4.X or beyond. In order to produce PROCAR file which stores the wavefunction info, you need to set keywords LORBIT and RWIGS in INCAR. For VASP.4.6 or beyond, you can just set 'LORBIT = 12'. For versions earlier than 4.6, you can only set LORBIT = 2 and must assign a appropriate value for RWIGS.
See more details in VASP¡s manual:
http://cms.mpi.univie.ac.at/vasp/vasp/node127.html

2) Obtaining CONTCAR file
i. The format of CONTCAR must follow the VASP.5.X style so as to be recognized by VASPMO.
Here is an example of a CONTCAR file:

---

Title
1.00000000000000000
5.1475600000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 12.8688950000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 30.0000000000000000
C H S Cu
6 4 4 40
Selective dynamics
Direct
......
......

ii. The atomic positions in CONTCAR must be of fractional coordinates, i.e. “Direct”.

1. Usage of VASPMO
   1) Two files, CONTCAR and PROCAR must be present in the working directory.
   2) The program is run from the command line:
   vaspmo

Options:
-o output_file_name
Customize output file name.
-c
--chemcraft
Ouput in the format supported by Chemcraft、Molden、Gabedit and JMol (this is the default option)
-m
--molekel
Ouput in the format supported by Molekel
-k integer_number
Assign which k-point
-k all
Output all k-points
-l atom_list
Artificially scale the contribution of some given atoms (this is useful for hiding atoms)
-f efermi
Customize Fermi energy (in units of eV)
-e nele
Customize total number of electrons
-h
--help
Show this help and exit

3) Format of the atom list file:
The following three formats are allowed for each line of the atom list file:
index_of_atom
index_of_atom scaling_factor
index_of_start_atom index_of_end_atom scaling_factor

**Bug report to: ** yangwang2008 (-at-) gmail.com