The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.
Feb 21, 2019 We have implemented an implicit solvation model that describes the effect of electrostatics, cavitation, and dispersion on the interaction between a solute and solvent into the plane-wave DFT code VASP. Hello, The recently released 5.4.4 version of VASP is said to allow the use of SCAN (metaGGA) and rVV10 (van der Waals) functionals. Please inform on the keywords allowing their use, and on any additional keyword values which may be relevant for the correct operation of these functionals in VASP.
VASP computes an approximate solution to the many-body Schrödinger equation, either within density functional theory (DFT), solving the Kohn-Sham equations, or within the Hartree-Fock (HF) approximation, solving the Roothaan equations. Hybrid functionals that mix the Hartree-Fock approach with density functional theory are implemented as well. Furthermore, Green’s functions methods (GW quasiparticles, and ACFDT-RPA) and many-body perturbation theory (2nd-order Møller-Plesset) are available in VASP.
In VASP, central quantities, like the one-electron orbitals, the electronic charge density, and the local potential are expressed in plane wave basis sets. The interactions between the electrons and ions are described using norm-conserving or ultrasoft pseudopotentials, or the projector-augmented-wave method.
To determine the electronic groundstate, VASP makes use of efficient iterative matrix diagonalisation techniques, like the residual minimisation method with direct inversion of the iterative subspace (RMM-DIIS) or blocked Davidson algorithms. These are coupled to highly efficient Broyden and Pulay density mixing schemes to speed up the self-consistency cycle.
Using VASP on Cirrus¶
VASP is only available to users who have a valid VASP licence.
If you have a VASP licence and wish to have access to VASP on Cirrusplease contact the Cirrus Helpdesk.
Running parallel VASP jobs¶
VASP can exploit multiple nodes on Cirrus and will generally be run inexclusive mode over more than one node.
To access VASP you should load the vasp module in your job submission scripts:
Once loaded, the executables are called:
- vasp_std - Multiple k-point version
- vasp_gam - GAMMA-point only version
- vasp_ncl - Non-collinear version
All 5.4.* executables include the additional MD algorithms accessed via the MDALGO keyword.
You can access the LDA and PBE pseudopotentials for VASP on Cirrus at:
The following script will run a VASP job using 4 nodes (144 cores).
The quick way for installing vasp 5.4.1 on ubuntu
This tutorial is for users who want to install VASP 5.4.1 on Ubuntu.
What is VASP?
The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles. (copy from official website)
The background:
I originally helped a close friend to install the vasp software on Centos. I realized that the tutorials existed on the internet are too complex to the students who majored chemistry. In the sense that, I want to help them to overcome the difficulties of installing vasp software.
The preparations:
1, One computer with Ubuntu system.
2, The computer has the ability to access the internet.
The Linux install script:
The script references the A Ubuntu based installation of VASP belonging to the vasp official website. The main ideas of the way of installing vasp is first downloading relied packages from the internet, and all configuration files from my blog and then compiling the vasp software.
The main steps are:
- Download configuration files from this site if they do not exist.
- Update apt-get source list in order that Ubuntu can download all the required packages.
- The final step is compiling vasp software. You can use “make all” or “make std” command.
- After compiling, you can find the output file in the path: vasp.5.4.1/bin/
- Good luck to you.
How to use this bash script:
Option ONE:
- login in your Ubuntu system.
- #vim install_vasp.sh
- copy this script to the install_vasp.sh
- to make this script executable: # chmod u+x ./install_vasp_ubuntu.sh
- #./install_vasp_ubuntu.sh
VASP - Vienna Ab Initio Simulation Package
Option TWO:
- Download script from here
- #tar -xvzf install_vasp_ubuntu.tar.gz
- #./ install_vasp_ubuntu.sh
Announce:
Vasp 5.4.4 Manual Transmission
All the file and software are from the internet and the original authors or company retained the copyright.