- The VASP Site
- Vasp 5.4.4 Manual User
- See Full List On Github.com
- Makefile.include.linux_intel
- Compile Vasp 5.4.4
VASP is a software package for performing ab-initio quantum-mechanical calculation of a periodic arrangement of atoms using the projector-augmented wave method and a plane wave basis set. The package can perform density-functional-theory (DFT) calculations, or many-body-perturbation-theory (MBPT) like GW etc. Please consult the documentation to get a more detailed overview of its feature set.
Online information from vendor¶
% cd vasp.5.4.4% cp /arch/makefile.include.linuxintel makefile.include Prepare the GPU stuff Change a portion of your makefile.include depending on your system. This patch (patch.5.4.4.16052018) for vasp.5.4.4.18Apr17-6-g9f103f2a35 addresses several bugs that were found and fixed: Fixes a bug in the stress term when using the SCAN functional in certain pathological cases. Fixes a bug in the Thomas-Fermi potential. Fixes a bug that affected the optB88 for some atoms and molecules.
- Homepage: https://www.vasp.at
- Documentation: https://cms.mpi.univie.ac.at/wiki/index.php/The_VASP_Manual
- User forum: https://www.vasp.at/forum/
Supported versions¶
- 5.4.4
- 6.1 (not yet installed, ETA will be notified)
License and access policy¶
VASP is a commercial software package that requires a license for all who wants to use it. For a user to get access to the VASP executables installed on the Sigma2 systems they must perform the following steps:
- The users research group must have a valid VASP licence. To acquire a licence, please consult the “How can I purchase a VASP license?” in this link: https://www.vasp.at/faqs/.
- We need to get a confirmation from a VASP representative to confirm that the user have access to the license. The group representative of the user needs to contact the VASP team using [email protected] and ask them to send a confirmation email to [email protected] to confirm that the user have a valid licence.
Once we receive the confirmation email we will add the user in question to the VASP group, which would give access to the VASP modules on the Sigma2 systems.
Usage¶
You load the application by typing:
For more information on available versions, type:
Users have to supply the necessary input files, inclusing any
POTCAR
files needed. They can be downloaded from the VASP portal you get access to with a valid VASP license. Also, please note that the POTCAR
files are protected by the license.Specifics regarding the VASP install on Fram.¶
Note as of Febn 2020 that this is similar on Saga, but we are currently moving to a more automatic deployment system and the naming scheme is thus different on Saga. Expect Fram and Saga to be similar and this document updated by the end of spring 2020.
VASP Binary naming scheme on Fram¶
Note that the VASP installation on Fram mainly follows the standard syntax introduced by the VASP team with their new installation scheme.
If you do check the bin directories of the different VASP installs on Fram you will see that there is quite a few binaries - and this might appear confusing. So here is an explanation:
- All binaries are compiled with support for maximally-localised Wannier functions and the Wannier90 program, library for Bayesian error estimation functionals (libbeef) and also the MPI flag in FPP (-DMPI).
- The binaries comes with a unmodified and a modified flavour (modifications are done in the file constr_cell_relax.F and are for simulating epitaxially constrained thin films (abfix) and for simulting cells with point defects which break the symmetry (noshear)). Basically, modification in this sense means a modification in the original source code without adding additional functionality (aka tools).
- Support for various tools are added, including [occupation matrix control] (https://github.com/WatsonGroupTCD/Occupation-matrix-control-in-VASP), transition state tools for VASP and implicit solvation model for VASP(file extensions ocm, tst, sol respectively).
To minimize the number of binaries, they are built in layers:First, untooled versions were built - with and without modifications. vasp_std/gam/ncl is totally unmodified in every way, while vasp_std/gam/ncl_abfix/noshear contains the modifications of constr_cell_relax.F as mentioned above.
Then, for the tooled binaries - we have assumed that vTST does not harm anything, thus all tooled versions are with this tool. Thus only the one with file extension tst has only vTST support and not the other tools mentioned. VASPsol is build on top of vTST - so binaries with the file extesion sol has got both vTST and VASPsol support. On top of this again, the binaries with occupation matrix support, with extension ocm has both vTST and VASPsol support together with occupation matrix support.
Also the tooled binaries are compiled with both unmodified and modified constr_cell_relax.F, making the total number of binaries 36 for this setup.
Short summary:
- umodified binaries: vasp_std, vasp_gam, vasp_ncl
- modified binaries: vasp_std_abfix, vasp_ncl_noshear
- tooled binaries: vasp_std_tst, vasp_std_tst_noshear (both modified and unmodified.)
- tooled binaries comes in layers: tst is tst only, sol is tst and sol, ocm is tst and sol and ocm.
FPP settings for each binary¶
The VASP installation on Fram mainly follows the build instructions provided by the VASP team. The makefile.include we use for Fram is the file called makefile.include.linux_intel in the arch folder in the vasp.5.4.4 distro. On top of this, we have added the line:
for all our binaries. (for full build setup, feel free to ask)
All FPP settings in the makefile follows standard setup provided by VASP:¶
- vasp_std is compiled with additional FPP flag -DNGZhalf.
- vasp_gam is compiled with additional FPP flags -DNGZhalf -DwNGZhalf.
- vasp_ncl is compiled with no additional FPP flags.
Memory allocation for VASP in Fram¶
VASP is known to be potentially memory demanding. Quite often, you might experience to use less than the full number of cores on the node, but still all of the memory.
The VASP Site
For relevant core-count, node-count and amounts of memory, see About Fram.
For fram, currently the only way of increasing the memory per core available for jobs is to reduce the number of cores per node, please read up in the Job Scripts section of the documentation.
Citation¶
When publishing results obtained with the software referred to, please do check the developers web page in order to find the correct citation(s). Also, remember to acknowledge Sigma2 for the computational resources.
![Vasp 5.4.4 Manual Vasp 5.4.4 Manual](/uploads/1/1/8/8/118893219/595719697.jpg)
- 1Description
- 3Documentation
Description
From the VASP homepage: 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.
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.
Versions
- 5.3.5
- 5.4.4
Authorized Users
- VASP is available only to USF research groups that already have an existing VASP license.
Platforms
Vasp 5.4.4 Manual User
CIRCE
cluster
Modules
- apps/vasp/5.3.5
- apps/vasp/5.4.4
- apps/vasp/5.4.4_gpu
Running VASP on CIRCE
The VASP user guide is essential to understanding the application and making the most of it. The guide and this page should help you to get started with your simulations. Please refer to the Documentation section for a link to the guide.
- Note on CIRCE: Make sure to run your jobs from your $WORK directory!
- Note: Scripts are provided as examples only. Your SLURM executables, tools, and options may vary from the example below. For help on submitting jobs to the queue, see our SLURM User’s Guide.
VASP runs reasonably well on most types of hardware but its performance depends greatly upon the number of atoms in the system, the k-point configuration specified in the KPOINTS file, and the number of ionic or relaxation steps you specify in INCAR. For smaller systems with a small set of atoms and k-point configuration, Gigabit Ethernet is sufficient for communications, but for anything more involved, you will definitely want to use Myrinet or InfiniBand for an interconnect.
Various VASP binaries are available for use, based on what you need to do.
Please Note: The VASP GPU binaries can only be accessed by using a separate module (apps/vasp/5.4.4_gpu). This module will conflict with other VASP modules, and must be loaded without any other VASP versions, complier, or cuda modules. Everything needed for running the VASP GPU executables will be loaded using the vasp/5.4.4_gpu module. Please review our GPU Guide for details about running GPU jobs on the cluster via SLURM.
Binary | Version | Information |
vasp_std | 5.4.4 | Multiple k-point collinear calculations |
vasp_ncl | 5.4.4 | non-collinear calculations, spin-orbit coupling |
vasp_gam | 5.4.4 | gamma-point only |
vasp_gpu | 5.4.4 | GPU enabled port of standard VASP |
vasp_gpu_ncl | 5.4.4 | GPU enabled port of non-collinear version |
Older VASP executables still in common use | ||
vasp_so | 5.3.5 | non-collinear calculations, spin-orbit coupling |
vasp_cd | 5.3.5 | charge density reduced in Z direction: half grid mode (-DNGZhalf) |
vasp_gamma | 5.3.5 | ?-point only (-DwNGZhalf) |
vasp_gamma_cd | 5.3.5 | ?-point only, half grid mode (-DwNGZhalf -DNGZhalf) |
VASP with 3rd party add-ons | ||
vasp_w90 | 5.3.5 | Wannier functions (-DVASP2WANNIER90) |
VASP with VTST is only available for 5.3.3 | ||
vasp_vtst | 5.3.3 | transition state theory rate constants |
vasp_vtst_dos | 5.3.3 | Bader volumes and corresponding density of states |
See Full List On Github.com
- Note: Make sure to run your job from your $WORK directory.
The following submit script is a good starting point for submitting VASP jobs:
Next, you can change to your job’s directory, and run the sbatch command to submit the job:
- You can view the status of your job with the “squeue -u <username>” command
Documentation
Home Page, User Guides, and Manuals
- VASP Home Page
- VASP Manual
- VASP Wiki
- Wannier90 User Guide
- /apps/wannier90/2.0.0/doc
Benchmarks, Known Tests, Examples, Tutorials, and Other Resources
- VASP Pseudo-Potential sets
- /apps/vasp/common/pot
- VASP vdw_kernel for the vdW-DF proposed by Dion et al.
- /apps/vasp/5.3.3/vdw_kernel.bindat
- Note: 5.3.3 only
- /apps/vasp/5.3.3/vdw_kernel.bindat
- VTST
- http://theory.cm.utexas.edu/vtsttools/
- Note: This code will only be run if IMAGES is set in the INCAR file, or if ICHAIN is set, to specify which method should be run.
- http://theory.cm.utexas.edu/vtsttools/
- DOS Projection in Bader Volumes
- http://theory.cm.utexas.edu/vtsttools/dos/
- Note: See “Calculation setup” and examples on the above site for more information
- http://theory.cm.utexas.edu/vtsttools/dos/
IMPORTANT INFORMATION
Please read carefully!
- This program is only available to members of the USF Laboratory for the study of Band Structures.
- Only certain members of the Band Structure Lab are authorized to contact VASP developers for assistance with problems.
HENCE, ALL SUPPORT REQUESTS MUST GO THROUGH RESEARCH COMPUTING, unless you know you are one of these members.
More Job Information
See the following for more detailed job submission information:
Makefile.include.linux_intel
Reporting Bugs
Compile Vasp 5.4.4
Report bugs with VASP to the IT Help Desk: [email protected]