The Vienna Ab initio Simulation Package (VASP)<\/a> is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.<\/p>\n Available Versions<\/p>\n Some common modifications\/plugins are available in some of the above. Please see the ‘Running the Application’ section for more details. Note:<\/strong> All users are responsible for checking their results, VASP do not necessarily endorse or recommend the modifications that have been included.<\/p>\n We now recommend loading modulefiles within your jobscript so that you have a full record of how the job was run. See the example jobscript below for how to do this. Alternatively, you may load modulefiles on the login node and let the job inherit these settings<\/abbr>.<\/p>\n Load ONE of the following modulefiles:<\/p>\n Please do not run VASP on the login node. Jobs should be submitted to the compute nodes via batch.<\/p>\n All installs contain:<\/p>\n std – multi k-point and these are reflected in the naming of the executables (see below).<\/p>\n This version has serial and parallel components accessed via the following executable names:<\/p>\n VASPsol<\/a> is also available (parallel only) for which the executable names are:<\/p>\n VTST Tools<\/a> exceutables (Installed 7th July 2020, vtstcode-179):<\/p>\n Wannier90<\/a> exectuables (Parallel only, installed 10th June 2021)<\/p>\n Only parallel versions are available with the following executable names:<\/p>\n At the request of a researcher the Related VASP community discussion.<\/a><\/p>\n Dec 2021 – the Watson Group occupation matrix control<\/a> was added. Executable names (parallel only):<\/p>\n Only parallel versions are available with the following executable names:<\/p>\n VTST Tools<\/a> exceutables (Installed 8th March 2021, vtstcode-180):<\/p>\n You will need to consult the VASP manual<\/a> and decide which of the above is most appropriate to your work and if necessary change the executable name used in the examples below in your job script.<\/p>\n Create a directory for your job (one per job required) containing the relevant input files relevant (e.g. INCAR, KPOINTS, POSCAR, POTCAR).<\/p>\n Create a batch submission script (which will load the modulefile in the jobscript), for example:<\/p>\n Submit the jobscript using:<\/p>\n where scriptname<\/em> is the name of your job script.<\/p>\n Create a directory for your job (one per job required) containing the relevant input files relevant (e.g. INCAR, KPOINTS, POSCAR, POTCAR).<\/p>\n Create a batch submission script, for example:<\/p>\n where where scriptname<\/em> is the name of your job script.<\/p>\n The path to these is as follows:<\/p>\n 6.1.2 & 5.4.4 were both recompiled with the Intel Compiler 19.1 in Oct 2021 due to some users reporting the following error:<\/p>\n with some simulations\/batch jobs. The MKL version in the Intel 17 compiler used for the original install had a known fault in certain situations<\/a>, which was fixed by using a newer compiler. We have not recompiled all the plugins (e.g vaspsol, w90) as were are not aware of the issue affecting any of those jobs.<\/p>\n 5.4.4 with modified constr_cell_relax.F installed Oct 2021.<\/p>\n 6.1.2 Added Nov 2020<\/p>\n","protected":false},"excerpt":{"rendered":" Overview 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. Available Versions 6.3.0 – compiled with the INtel 19.1 compiler – Apr 2022 6.1.2 – compiled with the Intel 19.1 compiler – Oct 2021 – to fix a problem with MKL. 6.1.2 – compiled with the Intel 18 compiler 5.4.4 – compiled with the Intel 19.1 compiler.. Read more »<\/a><\/p>\n","protected":false},"author":3,"featured_media":0,"parent":86,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-2418","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages\/2418","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/users\/3"}],"replies":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/comments?post=2418"}],"version-history":[{"count":20,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages\/2418\/revisions"}],"predecessor-version":[{"id":10915,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages\/2418\/revisions\/10915"}],"up":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages\/86"}],"wp:attachment":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/media?parent=2418"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}\n
Restrictions on use<\/h2>\n
\n
Set up procedure<\/h2>\n
module load apps\/intel-19.1\/vasp\/5.4.4\r\n # Parallel only\r\n # includes a modification to constr_cell_relax.F\r\n # Watson Group occupation matrix control added Dec 2021\r\nmodule load apps\/intel-17.0\/vasp\/5.4.4\r\n # Some serial\r\n # includes VASPSOL, VTST, Wannier90\r\n # Does not work on HPC Pool as of May 2025 Slurm upgrade, use the intel-19.1 above.\r\n\r\nmodule load apps\/intel-19.1\/vasp\/6.3.0\r\n # Parallel only\r\nmodule load apps\/intel-19.1\/vasp\/6.1.2\r\n # Parallel only\r\nmodule load apps\/intel-18.0\/vasp\/6.1.2\r\n # Parallel only\r\n # includes VTST\r\n<\/pre>\n
Running the application<\/h2>\n
VASP components<\/h3>\n
\ngam – gamma point only
\nncl – non-co-linear magnetism<\/p>\nVASP 5.4.4 (Intel 17), inc VASPSOL & VTST & Wannier90<\/h3>\n
vasp_std_serial\r\nvasp_std_par\r\n\r\nvasp_gam_serial\r\nvasp_gam_par\r\n\r\nvasp_ncl_serial\r\nvasp_ncl_par\r\n<\/pre>\n
vasp_std_par_vaspsol\r\nvasp_gam_par_vaspsol\r\nvasp_ncl_par_vaspsol\r\n<\/pre>\n
vasp_std_serial_vtst\r\nvasp_gam_serial_vtst\r\nvasp_ncl_serial_vtst\r\n\r\nvasp_std_par_vtst\r\nvasp_gam_par_vtst\r\nvasp_ncl_par_vtst\r\n<\/pre>\n
vasp_std_par_w90\r\nvasp_gam_par_w90\r\nvasp_ncl_par_w90\r\n<\/pre>\n
VASP 5.4.4 (Intel 19.1), inc. modified constr_cell_relax.F and Watson Group occupation matrix control<\/h3>\n
vasp_std_par\r\nvasp_gam_par\r\nvasp_ncl_par\r\n<\/pre>\n
constr_cell_relax.F<\/code> file was modified to enable relaxing of only the a and b axes of a supercell while keeping the c-axis fixed in length. Executable names (parallel only):<\/p>\nvasp_std_par_ccrmod\r\nvasp_gam_par_ccrmod\r\nvasp_ncl_par_ccrmod\r\n<\/pre>\n
vasp_std_par_omc\r\nvasp_gam_par_omc\r\nvasp_ncl_par_omc\r\n<\/pre>\n
VASP 6.1.2 (with VTST)<\/h3>\n
vasp_std_par\r\nvasp_gam_par\r\nvasp_ncl_par\r\n<\/pre>\n
vasp_std_par_vtst\r\nvasp_gam_par_vtst\r\nvasp_ncl_par_vtst\r\n<\/pre>\n
Serial batch job submission<\/h3>\n
#!\/bin\/bash --login\r\n\r\n#SBATCH -p serial # (or --partition=) Use the nodes dedicated to 1-core jobs\r\n#SBATCH -t 4-0 # Wallclock time limit (4-0 is 4 days, max permitted is 7-0)\r\n\r\nmodule purge\r\nmodule load apps\/intel-17.0\/vasp\/5.4.4\r\n\r\nvasp_std_serial\r\n<\/pre>\n
sbatch scriptname<\/em><\/pre>\n
Parallel batch job submission – 2 to 168 cores – single compute node<\/h3>\n
\r\n#!\/bin\/bash --login\r\n#SBATCH -p multicore # (or --partition=) Submit to the AMD Genoa nodes\r\n#SBATCH -n 4 # (or --ntasks=) Number of cores\r\n#SBATCH -t 4-0 # Wallclock time limit (4-0 is 4 days, max permitted is 7-0)\r\n\r\nmodule purge\r\nmodule load apps\/intel-17.0\/vasp\/5.4.4\r\n\r\nmpirun -n $SLURM_NTASKS vasp_std_par\r\n #\r\n # Use the correct executable for your calculations\r\n # (see above). For example, if doing non-colinear \r\n # calculations, use the vasp_ncl_par executable.\r\n<\/pre>\n
$SLURM_NTASKS<\/code> automatically picks up the number of cores requested on the #SBATCH -n<\/code>line<\/p>\nsbatch scriptname<\/em><\/pre>\n
Pseudopotentials<\/h2>\n
$VASP_HOME\/pseudopotentials\r\n<\/pre>\n
Further info<\/h2>\n
\n
Updates<\/h2>\n
Intel MKL ERROR: Parameter 4 was incorrect on entry to DSTEIN2<\/pre>\n