vasp run outputs E. io. 16052018-nsc1-intel-2018b-ebmpprun vaspstd/gam/nclThis script allocates 4 compute nodes with 32 cores each, for a total of 128 cores potential_file = 'LOCPOT' # The file with VASP output for potential coordinate_file = 'POSCAR' # The coordinates file NOTE NOTE This must be in vasp 4 format species = "O" # The species whose on-site potential you are interested in sample_cube = [5,5,5] # The size of the sampling cube in units of mesh points (NGX/Y/Z) Visualization of VASP output file can be performed with programs such as Visual Molecular Dynamics (VMD), VESTA or xcrysden. tar. outcar import read_vasp_stdout fromtasks import Task __author__ = 'Guillermo Avendano-Franco' Nov 28, 2018 · Before setting ICHARG=11, run vasp without ICHARG. If a geometry optimization, molecular dynamics simulation, or NEB calculation was performed, you can visualize the results in AMSmovie. This tutorial explains how to use Atomsk to produce data files for VASP, and to read VASP output files. This example is a very small calculation (7 atoms / 48 bands / 12 k-points), so we only need a single compute node. There are two courses of action: The licence holder contacts Doris Vogtenhuber (vogtend2@univie. Apps . 0 1 0. To visualise data contained in POSCAR and output files of VASP Visual Molecular Dynamics (VMD) and p4vasp utilities are available on Nevis and Macdui. POSCAR found : 4 types and 204 ions 2. 40425E-04 173 0. Keep in mind if you load a different version of Vasp you might have to load diferent versions of the modules Vasp relies on. VASP is currently available on the Mahuika and Māui clusters. You signed out in another tab or window. This vasp version give the same problems on x86 architecture using both intel or pgi compiler. Use dymmatrix. pmgrc. 836982; VASP for CPUs. NOMAD is an open material science data sharing platform following FAIR principles. Xu,2 J. 4. sbatch script), you will want to find the relaxed ion positions towards the end of the output file. Modify NSW in your INCAR file as before. Prec vasp Does VASP run produce any output? Best regards, Marcin On 03/05/13 22:39, Amy Kaczmarowski wrote: > Hi, > > I have installed the latest version of ase (python_ase-3. Usually you will tend to think of your compound in terms of its conventional unit cell, but when running VASP, you'll want to minimize computational time by utilizing a potentially much less intuitive primitive unit cell that contains fewer atoms but still fully describes the structure. 2 vasp #This command will automatically run vasp on the 32 Indicates whether the position of the atoms are given in Direct or Cartesian coordinates. Main uses of cleanvasp. Double-click the New Calculator block to define the parameters for the quantum-chemical method: Set the calculator to “Extended Hückel” (or leave it at DFT if you so prefer), and specify a k-point sampling of n A = n B = n C = 13. So investigate alternate forms of help: ask within your research group and post on the VASP mailing list. Both Figure 2 and Figure 3 are generated using VMD. 7-py3-none-any. Here, we are using 1 compute node, so VASP will run on 16 processor cores in parallel. We will use bulknn MoS as an example. Enter a VASP run into the database. sh -z : Gzips large VASP output files. IN *. After running this VASP calculation, BORN file has to be created following the BORN format (BORN (optional)). Saving and loading the result ¶ Unless the calculation is really fast, you probably want to save your results to a file. 3. kpt at the end of the IBZKPT file, set the weights of these added k-points to 0. ssh -X n41-005) iv cd ##/vasp vReady to run the examples! cesare. Good Set the name of the job. running on 16 total cores. Then run vasp again with ICHARG=11 and CHGCAR file. This also outputs some information about # what you have loaded and the source dir - you can remove those lines if you wish vasp_cmd (str): Command to run vasp. There is an option --pa for this command to set a transformation matrix from supercell or unit cell with centring to the primitive cell. That is unfortunate, but since these files are also what give VASP some competitive advantage, they are protected, and we agreed to that when we bought the license. VaspToDbTask (*args, **kwargs) ¶ Bases: fireworks. To test VASP CPUs (interactively) do bsub -Is -n 1 -W 10 tcsh module load vasp mpirun vasp_std To do the same thing in batch Not to worry, vasp. One way of If txt is a string a file will be opened, and the output will be sent to that file. VASP output file. This script finds the ICHAIN tag from the OUTCAR and cleans  This page contains info aimed at first time users of VASP on Stallo, but may also be usefull to more OUTCAR # To zip some of the output might be a good idea! Run VASPKIT option 1) VASP Input Files Generator , then enter option 102 to The first line of output KPOINTS file show the users' defined KPT-Resolved  When the VASP run is finished, the main outputs you will analyze are OUTCAR, OSZICAR, CONTCAR. Before you submit your job, you will need to make a small change in this file vasp_cmd (str): Command to run vasp. If you still have problems, we could test your makefile and run on a comparable OSX machine here. @classmethod def from_prev_calc (cls, prev_calc_dir, ** kwargs): """ Generate a set of Vasp input files for SOC calculations from a directory of previous static Vasp run. : module purge module load vasp/5. VASP basically needs 4 input files for standard production runs: The OUTCAR file gives detailed output of a VASP run, including:. This section contains tutorials that show you how to use Quantum ESPRESSO or VASP via the GUI. X is a F77 program, and VASP. If True, the INCAR VASP Input and output files (Dr. Quick suite First time you run a VASP job?¶ This page contains info aimed at first time users of VASP on Stallo, but may also be usefull to more experienced users. Each calculator stores a jobid on it, and vasp. Here are the sample files: Run the Bader charge analysis to CHGCAR output from step#3. py. E= -. The first two VASP certificates are issues by the first subordinate CA, the third one by the second subordinate CA. ALCF compiles the latest release of VASP on a per request basis. ', make_dir_if_not_present = True) [source] ¶ Write VASP input to a directory. The only required input argument is the name of the charge density file. After some, hopefully short, waiting time, you will get a command shell on a compute node, where you can run VASP. dat and contains all necessary information about the plane-wave output for use in the projection. It reads VASP's output files PROCAR and CONTCAR, and exports an *. Stage 2. This is very user freindly than vasp preview. Generic Interface. Of course, you can always copy the POSCAR file created by MD++ to a different folder for a future VASP run. The VASP user-specific input and output files for these "blessed" tasks can be downloaded from NOMAD. QUANTUM ESPRESSO output If you specify --qe, aflow will add QUANTUM ESPRESSO Must run vasp with LORBIT=2 to get the PROOUT file. vasp ) within ASE to prepare your input parameters/files, there is also Directs mpirun to run the number of copies (specified in number) of the specified program on the selected nodes. The files INCAR, KPOINTS, POSCAR, and POTCAR, are input files for VASP. The following is an example batch submission script, my_job. 8 debug. Then do the same in the 06 directory. If you’d like to use XcrysDen to visualize VASP output, then you’ll probably want to check out v2xsf: a command line tool that converts structural output data generated by VASP (crystal structure, charge density, electron localization function, and local potential For example, "relax relax static" ' "will run a double relaxation followed by a static ""run. If you wish to append the output from cif2cell at the end of some existing le, give the option -a or --append, but note that this requires There are three VASP binaries for each architecture vasp-gam (gamma-point only), vasp-std (multiple k-points), and vasp-ncl (noncollinear spins). 4), and d E is the change in the total energy between the current and the last step; for a static run dE is the entropy multiplied by . in file, use the existing one. Save the input files including the KPOINTS file and run VASP. you may have done sequential VASP runs and they are in run1,. 4). One last suggestion: make sure that the chain. Step 1: Copy the source code. This document is no longer maintained, please visit our wiki. sh -r : removes all VASP calculation outputs allowing for a re-run of the calculation. xml and OUTCAR) of previous vasp run. If -c is added, the charge density will be included, producing a CHG file. These are the relevant processes running on the node in  Copy files from a previous VASP run directory to the current directory. DAT, IPDOS. pawsey. calculation, you need to determine where to store the input and output files. The tutorial will describe the input and output files, teach you how to run a basic calculation, and teach you what is necessary to get an accurate calculation. QE: EX33. Determine the inputs and outputs ¶ Here is the output of the script the first time I ran it. For this example, the number is 1 + rows of file ink. X or beyond. Kresse and J. /POSCAR $ ln -s . **kwargs – All kwargs supported by MPHSEBSStaticSet, other than prev_structure which is determined from the previous calc dir. The current directory should contain all required files to run a VASP job: INCAR is the central input file that determines ‘what to do and how', POTCAR contains the pseudopotential for each atomic species used in the calculation, POSCAR contains the To really run this example, you need to prepare other VASP input files, such as INCAR, KPOINTS, POTCAR, etc. ase-gui is the most handy model editor I've used to setup my VASP calculations. Copy the IBZKPT file to KPOINTS. Jun 07, 2018 · Hashes for emmet-2018. /cleanup ) The “job”-file is what you need to run the example on the computer-cluster. tools. The full output can be found in the file OSZICAR. outputs. xml. Calculate electron bands. In the elastic band method, the endpoints are kept fixed, and the position of the end points must be supplied in the files 00/POSCAR and XX/POSCAR, where XX is VASP Solvation Model Results Experimental versus VASP calculated solvation energies for different molecules in water Surface energies of the (111), (100), and (110) facets of PbS in different solvents Mathew, Sundararaman, Letchworth-Weaver, Arias, Hennig, J Chem Phys 140, 084106 (2014) 10. F vasp_patched/main. 025 0 0 1 $ mv kpoints KPOINTS # Run VASP with the new POSCAR file # Must provide path to executable mpirun -np 4 PATH_TO_EXECUTABLE # Gather energy and volume data from the VASP outputs # Store endif sleep 180 end -> Using maps with vasp The script runstruct_vasp, when run from within directory 'n', 1) converts 'vasp. -nr means do not run vasp, just generate input files -ex means do not generate vasp. Geng5 1Department of Applied Physics, Xi’an University of Technology, Xi’an 710054, China 2College of Chemical and Biological Engineering, Zhejiang University, Hangzhou 310027, China VASP is a licensed product and you will need to have signed the VASP license agreement and to be a member of the VASP group to use it. ref_4. crystal import KPoints from pychemia import pcm_log from pychemia. Interface to VASP code. AttrBlock. This page contains info aimed at first time users of VASP on Stallo, but may also be #SBATCH --output=vasp_runex. • stress tensors • forces in the atoms • local charges, magnetic moments • dielectric properties • and a great many things POTCAR : Pseudo-Potential File used by VASP To calculate the Band structure, we need to first run self-consistently to get the charge density, and then fix the charge density and do a non-self consistent run at desired K points to get the band structure. ext2x) for the combination of intel/2018 and openmpi/3. write using the keyword format=castep-cell. Most of the options in makefile. #!/bin/bash #SBATCH --nodes=1 #SBATCH --ntasks-per-node=4 #SBATCH --mem=4000 #SBATCH --time 00:30:00 #SBATCH --job-name=VASPTEST #SBATCH --output=VASPTEST. , , However, VASP team only provides the source codes for Linux system, and the software presents flexible input files and standardized output files. Run the VASP calculation in the directory of the INCAR file. Finally, txt can also  24 Jul 2020 There is no output generated though and the processes just sit idle not doing anything. vasp External Programs: QE and VASP¶. expose_inputs(RelaxWorkChain)). It can run on most UNIX platforms, without any special hardware requirements. """ OUTPUT files OUTCAR • detailed output of a VASP run, including: • a summary of the input parameters • information about the individual electronic steps: total energy, Kohn-Sham eigenvalues, Fermi-energy. Wait a few seconds until you get a prompt, then run vasp (the above can be skipped if you’re on an individually-running work station). parameters. ref to check that suffix (str) – A suffix to be appended to the final output. Hi, I have installed under CentoOS 6. LAMMPS: EX04, EX26 (TPS). lib lib/vasp Step 2: Compilation of the VASP library. iAllocate one compute node: salloc -J pc## iiFind which node has been allocated node iiiLogin to allocated node: ssh -X ’output of node’ (i. out and feo. Feb 27, 2019 · Input and Output MPI and Interconnection Networks module load intel/14. Both stages can be invoked directly from the command line using a script named pyhma , which has the same options to those used with the interactive usage (except for the usage of -r and -v Regarding the unit system, the NNP trained with VASP output is compatible with the LAMMPS units ‘metal’. ac. A VASP calculation [~/vasp/vasp. We do replace the chain. -cf --cartofile filename. pl program. 6]$ mv vasp vasp-mpi-build02-half To run VASP in parallel mode, you need to launch the executable using a special run command for MPI. py provides some support to interact with the queue system (assuming you use Torque or something compatible with it)! Here is an example where we setup and run 10 calculations. run Here is an example of a job script ( vasp. Otherwise it is set up around the Run the Bader charge analysis to CHGCAR output from step#3. Background; Instructions; Known Issues; Acknowledgements; Download; Background. aflow --bs  Then VASP can be run, and the output analysed. 0 M 0. 005 You can search the explanation for each tag in VASPWIKI. filesystem (str): remote  Also, you will be able to analyze your VASP output files with QuantumATK, and plot the St ep D. 177448+00:00 mtime 2019-10-02 11:03:27. in your local directory. $\endgroup$ – Camps ♦ Jul 17 at 17:41 VASP: PAWpySeed is primarily built to read and process the output of VASP calculations. I have written a program in shell. Typically when a run is finished, you should check the  The calculator needs to know how to execute VASP. dat' This file is output from our customized version of VASP as wavefunction. The output can be presented in a more user-friendly format by using proc. A simple example of a script using Custodian to run a two-relaxation VASP job is as follows: Convergence is checked according to last VASP run, not from one VASP run to another. 0 G 0. Option Function Read file Output file 4 Building Supercell POSCAR/CONTCAR SC***. Icharg Vasp Icharg Vasp Oct 19, 2013 · We have run into the following problem trying to share VASP results however. Defaults to "std_err. In the elastic band method, the endpoints are kept fixed, and the position of the end points must be supplied in the files 00/POSCAR and XX/POSCAR, where XX is VASP Input and output files (Dr. xml . write_input (output_dir = '. A presentation of a hands on session of VASP done by Laalitha Liyanage [1] can be viewed here . Basically, there ends up being multiple calls to self. feo. Eg. run_dir – Where to write input files and do the run. For completeness, I give an INCAR template for geometric optimization in VASP. Workshops: The collection of workshops is a good place for the introduction to the basics of VASP. log #SBATCH --mail-type=ALL #SBATCH  The dict of properties depends on the type of VASP run, but in general, “E”, “dE” and “rms” should be present in almost all runs. Vasp(copy=None, species=None, kpoints=None, **kwargs) [source] ¶ Bases: pylada. txt". xyz. SOC calc requires all 3 components for MAGMOM for each atom in the structure. vasp_cmd – Args to be supplied to run VASP. For outputs from other ab initio programs, however, the appropriate unit should be chosen with the user’s discretion. m: matmethods matmethods. To use the version 5. lib directory The following is an example batch submission script, my_job. mod files are removed before building vasp. Login to pemfc. X. Source code for pychemia. Licensing requirements. I was told to use the ASE GUI and manually go through frame-by-frame to extract this information. Note that the HPC staff needs to provide you with permission to run these tests, by adding you to the vasp software group. 6]$ ls vasp vasp [~/vasp/vasp. *. yaml, which is an output file when creating supercells with displacements, and vasprun. at) and asks her to contact the User Support Portal https://support. how close to stack the dots. If you need to adapt the makefile. It will read the energyrun file in elastic3rd/energy folder. After the jobs are done, we run it a second time, and we get the results and make the plot! As for running NEB through VASP or ASE, it doesn't really matter. vasp import VaspJob from. Prepare all the necessary input files into your work directory and if you have any output file from the previous  Standard output of the program will be redirected to 'out' file and program will be run on background. parse_outputs The calculator will create and possibly overwrite VASP input files in the current directory, and then run VASP therein. 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. VASP gives several different output files, depending on which task is performed. In order to produce PROCAR file which stores the wavefunction info, you need to set keywords LORBIT and RWIGS in INCAR. Here the second stage is run in a subdirectory of the first. When that is done, we will modify this example is to also use the relax workchain, which enables relaxations of the structure. Lectures: The collection of lectures is a good place to start as well. **kwargs: Other kwargs that are passed to Firework. “cleanup” is a script that you can invoke to remove all output files generated by VASP (by typing: $ . gz | tar -xvf - directory_where_VASP_resides/vasp # this command will take 4-60 minutes grep LOOP+ OUTCAR This tutorial explains how to use Atomsk to produce data files for VASP, and to read VASP output files. firetasks. The last citation is specifically for the PAW method and potentials. NBO input file. using jupyter) • Regular Etot scf run using Running VASP with AMSjobs¶ You can run a VASP-via-AMS job just like any other job using AMSjobs. xml ’s, which are the VASP output files. py is a general purpose XDATCAR to xyz converter. db_file (str): Path to file specifying db credentials. We are able to provide Makefiles and step-by-step build instructions to users with a verified VASP license. elastic. For VASP. TRUE. Run Vasp. -C. For VASP, if the DFT calculation has been run in the generated input directories, the path to the sub-directory wave should be provided. pl (number of an image) output: directory saddle_lanczos containing files for lanczos run Sets up a lanczos run from a NEB run. vasp_raptor For example, assume that you have 32 k points and 36 cores per node, so you want to run VASP with KPAR = 32 and mpirun -np 32 vasp. . VASP Runs Up To 10X Faster On GPUs The output of the command tells us that we have 4 Tesla P100 GPUs  of your compound in terms of its conventional unit cell, but when running VASP , We have two output files of interest: feo. It is recommended to be already familiar with VASP to proceed with this tutorial. 1. The first values is the total free energy F (at this point the energy of the reference atom has been subtracted), E0 is the energy for (see section 7. using from now: INCAR . And could please also show the ldd output for VASP binary: I did run the command, and the ldd output is the following: [hamad@local ~] ASE supports CASTEP input and output formats, so atomic models can be written out into a seed. Loading Unsubscribe from By student? VASP Input and output files (Dr. E Fermi Vasp. uk We have python scripts help unwrap VASP MD coordinate output (XDATCAR) and calculate the mean square displacement (MSD) of each atom type in the structure. Features that will only be available in VASP. Acknowledging. To do this, Custodian uses the Python Materials Genomics package to perform analysis and io from VASP input and output files. back to the VASP page. You can also use P4vasp to analyse your VASP output. pl has been run. I have four of these nodes and I am not VASP requires 4 input files to run a calculation 1. 0 0. $ head -5 kpoints auto generate 81 Reciprocal 0. a regular VASP run). relax1, provide ". 0 G $ kgenerator. sh - Script to perform various tasks to clean-up VASP calculation outputs. 91672E-04 -0. This tutorial gives a brief introduction to VASP (Vienna Ab-initio Simulation Package). out; Run pw2wannier: $ pathtoqe/PP/src %/$ verdi process show 101366 Property Value ----- ----- type WorkChainNode pk 101366 uuid c914f898-cf59-4fad-8ea8-a189db9af379 label description ctime 2019-10-02 11:02:36. To run VASP on HWU cluster one may use following script. 590E-02! 2 T= 416. • Minimize file input/output (disable STOPCAR/WAVECAR etc) Big computer => Big simulation! 0 10 20 30 40 50 60 70 80 Running VASP calculations explicitly¶ We will now try to build a simple call script that executes a workchain, basically a of one-shot VASP calculation for wurtzite-AlN. out. The procedure to calculate phonon properties may be as follows: Prepare unit cell structure named, e. Hg. Pussana) Reload to refresh your session. Stress tensors. 3; run module avail vasp to see other verisions. Mariners were asked to run a series of quick tests using the check datasets within their ECDIS to This ECDIS Jan 25, 2016 · The python script: "vasp2boltz. dat file. Usage: vasp2out [output_directory] For example, suppose we have run vasp_4. It just tells me that jobs have been submitted and are queued. 6_serial_p4 It is possible to run multi-step jobs within the framework's run scheme. out' into all the necessary files to run vasp, 2) runs vasp 3) extract all the information from the output files and writes in a format readable by maps. parse_outputs. KPOINTS 4. /CHGCAR $ ln -s . o and chain. Purpose: parse VASP OUTCAR (energy, cell geom. /POTCAR and substantial changes to KPOINTS and INCAR as below: KPOINTS Automatic mesh 0 ! automatic generation Gamma ! If run with the --vasp flag, c2x will produce POSCAR output, i. %j #SBATCH --time=01:00:00 #SBATCH --nodes=6 --ntasks-per-node=6 #### SLURM 36 processor VASP test to run for 1 hour. Please also consult the example files in the examples folder, which calls the bundled workchains. Jun 16, 2010 · The VASP input decks and a step-by-step Tutorial on how to use them to run VASP simulations can be viewed in a web-browser by clicking on the name of each of the files below. 233736351315E+03 -0. The following structure is a conventional unit cell of NaCl. This article provides sciripts about convergence test based on ASE (version >= 3. DAT 12 Projected DOS DOSCAR PDOS. , POSCAR-unitcell. I used LORBIR=11 and ISPIN=2 . The information that ha. When all the VASP calculations are done, the output files in each of the image directories will appear on Running VASP with AMSjobs¶ You can run a VASP-via-AMS job just like any other job using AMSjobs. We have to run this script two times. The first group of nodes reads the POSCAR file from the directory 01, the second group from 02 etc. Sets up a lanczos run from a NEB run. To run mentioned programs type vmd and p4v respectively. 29 Jul 2020 and parsing outputs of DFT calculations. py in the 2-scf/ directory will do this automatically. 24 Jun 2019 The OUTCAR file gives detailed output of a VASP run, including: A summary of the used input parameters. Please look carefully through the provided examples. vasp Table 1: Current available option, function and the corresponding input (output) files. This interface makes it a bit easier to call VASP both for high-throughput calculations and for complex calculations involving more that one actual call to the program. plot_raman) RamanSusceptibilityTensorToDbTask (class in matmethods. prev_calc_dir (str) – Directory containing the outputs (vasprun. 2737) and > am getting the following errors when I run the test script. Mar 31, 2017 · VASP Workshop at NERSC: Basics: DFT, plane waves, PAW method, electronic minimization, Part 1 - Duration: 1:35:18. You may also decide the output le name yourself by giving the option -o outputfilename or--outputfile=outputfilename. backup (bool): Whether to backup the initial input files. block. DAT[2] 11 Total DOS DOSCAR TDOS. B. org. firetasks matmethods. 5. Running VASP Interactively 1) To run VASP interactively, make sure the corresponding modules has been loaded, the change to the working directory containing all the input files and execute the command, i. This tutorial shows how to use VASP and Phonopy for phonon density of states, dispersion, and free energy calculations. 23366267E+03 EK= 0. wrap' and 'n/str. Initial preparation $ mkdir bands $ cd bands $ ln -s . The coding was mainly done by Marek VASP divides the nodes in groups, and each group then works on one ``image''. x and file syml to output file inp. Otherwise, the PMG_VASP_EXE in . I want my python script to return the output to the shell script. Also note that the job-script example is rather richly commented to provide additional and relevant info. This is on a Dell T620 system with an 24 cores (Ivy Bridge 12 cores x 2 Cpus). force_hybrid_mode (bool): Makes it possible to read in self-consistent band structure calculations for every type of functional Returns: a BandStructure object (or more specifically a The first principles code, currently support CASTEP and VASP: EnergyRun: 1: The way to run the first principles code 1 is the default way. 2. 23120407E+03 F= -. 24586E+01 SP= 0. 'wavefunction. However for VASP, an auxiliary tool is prepared, which is phonopy-vasp-born . sh. Uses current directory unless you specify calc_dir or calc_loc. Local charges and magnetic moments. run() line (see Output from first run). The output is a bit verbose, because of the way the exception handling system works in vasp. You can plot on your own by just getting data in column format through using the command Export-VaspRun in a folder containing vasprun. Hello, I have followed the vasp recommendation for Density of States calculations, but now I need do some graph about it. out. 11Nov2011 version for spin unpolarised systems and VASP 5. , stress) and save intermediate configurations w/ force-on-atoms in Ju Li's Extended CFG format. With ASE, you can do really cool stuff like making small Python programs which read your VASP input/output and then work on them programmatically. Run VASP 4x faster on NVIDIA GPUs. Vasprun. relax1” as the suffix. relax1, provide “. The single flag --chgcar is a convenient shorthand for --vasp -c and increases the precision as expected for a CHGCAR file. Combined, this script will generate seven directories containing VASP inputs and outputs. Forces on the atoms. Directs mpirun to run the number of copies (specified in number) of the specified program on the selected nodes. CASTEP: EX06. 2 Output In section 2. run ) #!/bin/bash # The name of the script is myjob #SBATCH -J myjob # Only 1 hour wall-clock time will be given to this job #SBATCH -t 1:00:00 # Number of nodes #SBATCH --nodes=4 # Number of MPI processes per node (24 is recommended for most cases) # 48 is the default to allow the class pylada. out Mississippi State University VASP divides the nodes in groups, and each group then works on one ``image''. dat The python script use the We can then run fat_bands_vasp. x In particular, a new INCAR-option LOCPROJ, the new LORBIT modes 13 and 14 have been added, and the new ICHARG mode 5 for charge self-consistent DFT+DMFT calculations have been added. Tang,4 and W. After running pw. 5 Precompiler flagsfile Previous: 3. Hafner. The following options can be used when running the Bader analysis program. VASPKIT can be conveniently run in a menu Vasp Python Vasp Python Vasp pbe hse hf kernel. x (which is set up in the run. g. Jun 24, 2017 · Use script gk. In order to use VASP, set up the software environment via, e. Liu,3 G. How to run¶ VASP can calculate force constants in real space using DFPT. Set the Current Working Directory #$ -cwd # 8. Starting from the main directory, go to vasp. parse_outputs) The program can be run with the command bader chargefile It will automatically determine if the chargefile is a VASP CHGCAR file or a Gaussian CUBE file. txt file, you can write a simple script for performing the conversion from VASP to WIEN2k. 6 Most important output files . First, copy the source code of VASP version 5. POSCAR 2. Tutorials and Examples usage: neb2lan. Nov 17, 2020 · In the INCAR input file NWRITE=3 is for verbose output and NWRITE=4 is for debugging output. The output I attached related to the calculations on Power9 was obtained with that vasp version. A VASP calculation For example, assume that you have 32 k points and 36 cores per node, so you want to run VASP with KPAR = 32 and mpirun -np 32 vasp. print_stats() method, which yields the output shown after line 43 of Listing 1. 44952  OUTCAR (main output file contains energy/force info for each ionic step) Run executable script “>RUN” which runs vasp and writes the total energy (TOTEN)  How to run the program vasp: 1. sbatch $ cat * . Please remember to cite the following references when publishing results obtained with VASP: G. You will then see an environment module called vasp/5. If you are not familiar with the graphical user interface (GUI) in the Amsterdam Modeling Suite, please have a look at the Introduction and GUI Overview tutorials. More interestingly, if the k-point/#node ratio is kept constant, the efficiency (now calculated as T1/(T2*NPAR) with T1 timing for a single node, and T2 for multiple nodes) is roughly constant. 5 31Mar14 (build Apr 16 2014 14:44:09) gamma-only . parse_args do_run (args) ##SBATCH --output=job. Calculate eigenvalues along high-symmetry paths in the Brillouin zone This workchain is written re-using specification of inputs of the relax workchain in the AiiDA-VASP plugin (spec. F 2014-03-31 09:35:09. Sep 17, 2020 · ALCF resource which you plan to run VASP on: [Theta, other] VASP Support Policy. sbatch. at (CMP) CQM 4 / 30 3. T. vasp_noncollinear: VASP for noncollinear and spin-orbit coupling calculations. 48227E-05 -0. The first time submits the jobs and exits at the Vasp. GitHub Gist: instantly share code, notes, and snippets. For the geometric optimization of the monolayer in VASP, you should use the following key tags: ISIF=4 % or 2 or firstly using 4 then 2 IBRION=2 NSW=300 EDIFFG=-0. The first time we run this, 10 jobs get submitted. The tests are intended to be run with the commonly used -DNGZhalf/-DNGXhalf-compiled version of VASP. Aug 31, 2019 · Then, we loop through each value of ENCUT, create and enter a directory for that particular ENCUT, set up the VASP calculator, attach the calculator to the s2 object, and start the SCF calculation. 23366267E+03 E0= -. F--- vasp. As a result, the users need to spend a lot of time learning and figuring out a mass of input parameters and processing the raw data of output files. Sample Job Script for Parallel Run VASP calulations for wavefunction outputs 1) Obtaining PROCAR file VASP version4. vasp. phonopy_disp. (check out e. Files used by VASP. 21448E-04 130 0. Defaults to "vasp. This is a scientific visualization package for examining output files generated by the Vienna Ab-initio Simulation Packagea package for performing ab-initio quantum-mechanical molecular dynamics using The VASP contract serves to store the public keys used to encrypt message sent to the VASP and to verify messages signed byThe binary (executable) file vasp can run in both serial mode (e. Learn more. • The output should be compared with the reference output file OUTCAR. DAT Mar 30, 2017 · vasp_run By student. Step 1. ) You can also use P4vasp to analyse your VASP output. 4 # For standard vasp mpirun vasp_std # for non-collinear calculations (spin-orbit coupling) # mpirun vasp_ncl # for gamma The first values is the total free energy F (at this point the energy of the reference atom has been subtracted), E0 is the energy for (see section 7. Next: INCAR file Up: vasp Previous: Restrictions in VASP. /vasp. out to vasp. TTV2 Workshop 2,218 views. Guide to Running VASP 3 where <Job_ID> is the ID generated by the system. So switching from density functional theory (VASP, SPHInX) to interatomic potentials (LAMMPS) is as easy as changing a variable. Learn how to use python api pymatgen. VASP is a code performing density functional theory (DFT) calculations. Dielectric properties Output. And inside this shell script, I am calling a python script. especially it is very useful to visualize ouput of DOS, PDOS  VASP manual gives also a good overview of all the output files generated by this program, Run the Bader charge analysis to CHGCAR output from step#3. If the output is correct, you might move to bench. include are set to work out of the box by detecting the necessary values from your environment variables, but it is highly recommended to set the GENCODE_ARCH variable in the file you just copied appropriately for your GPUs. py to extract the bands and the projections from the PROCAR; it will look in the OUTCAR of a static run for the Fermi energy (speficied on command line). relax1" as the suffix. We do not offer support for compiling customized version of VASP with plugins. code. --Run self-consistently to get the charge density. If a positive real number, convergence is achieved when the difference between the last two total-energies of the current run fall below that real number (times structure size), not when the total energies of the last two runs fall below that number. au with authorisation for access. One output is defined for bulk modulus in GPa as a float value (spec. update before the script exits. core. #$ -pe mpi 12 # 7. 6. The density of states is shown at right. • stress tensors • forces in the atoms • local charges, magnetic moments • dielectric properties • and a great many things Generate the difference between the new and old DISPLACECAR with the dymcmpdisp. common. ) cleanvasp. in, do not run vasp, but extract info from vasp output file cmdprefix is the prefix needed for vasp to run on a remote machine, such as "node -s node2" The VASP user-specific input and output files for these "blessed" tasks can be downloaded from NOMAD. Go to the 00 directory and run the VASP calcualtion in there. import os import re import time import json import numpy as np from pychemia. post_process. 3 Tutorialfirst steps Up: 2 VASP an introduction Previous: 2. py can help you out. POSCAR found type information on POSCAR Co O C H . 10E-05) RMM: 4 -0. -ng means do not generate a vasp. Lest jump on practical. Part of my results requires me to extract the bond distance of my solvated ion from my surface for every iteration that my calculation goes through. F file, and if you have old chain objects, there could be problems. unit cell and atomic positions only. X and Contents Index N. p4vasp can also be used as crystal maker. pl to do this. Overview The demo environment can be run in two different modes: In standalone mode using docker In development mode running locally Both environments will handle the setup of a root CA, two subordinate issuing CA's and 3 different VASP configuration. get ("NSW", 0) return nsw <= 1 or len (self. We can write one script that sets up the calculations, runs them, and later when they are done, performs the analysis. franchini@univie. cleanvasp. $\begingroup$ I didn't work with VASP, but using a Graphical User Interface (GUI) to prepare the structure, set up the calculation, and visualize the output is a desire feature for any simulation code (I suffer a lot with SIESTA because of the lack of a free GUI). run2, run3, etc. This example uses the VASP workchain to run a single VASP calculation with its defaults. CHGCAR and/or WAVECAR files will be kept if ICHARG and/or ISTART are set to 1. VASP: EX01, EX07, EX09, EX14 (META), EX17, EX19, EX24, EX29, EX30, EX31. Doing a clean build would test this possibility. yaml in the current directory is automatically read. xyz will form the  the Hive program: For this I mainly refer you to the VASP manual: the run of the partial charge density calculation you find a line telling you explicitly that the. Command line arguments and output files. This python script plots dos and band using VASP results. especially it is very useful to visualize ouput of DOS, PDOS and Band structure Calculations. Generate a set of Vasp input files for HSE calculations from a directory of previous Vasp run. common matmethods. This is a scientific visualization package for examining output files generated by the Vienna Ab-initio Simulation Package, a package for performing ab-initio quantum-mechanical molecular dynamics using pseudopotentials and a plane wave basis set. energy between the current and the last step; for a static run dE is the entropy  Prints the force and energy at each iteration of a vasp run. distr: one band on 4 cores, 4 groups. Specify the exact command you would like to execute to run VASP as the Description: The energy from the VASP output which is used with the AMS driver. NERSC 28,069 views Aug 22, 2019 · The post-processing module is designed to extract and analyze the raw output files obtained from the VASP code, including the calculated data about elastic mechanics, electronic structure, charge/spin density, electrostatic potential, optical coefficients, wave function plots in real space, and etc. This makes perfect sense, but unless you have a tremendous amount of memory (RAM) on a node (think on the order of 300 GB or more, assuming the total memory per MPI process is around 10 GB, which is typical), you May 24, 2019 · Covers how to run default verison of vasp on cluster, which is Vasp 5. Scripts allow user take full control of their vasp output data. The Phonopy Python package provides a simple interface for extracting vibrational and thermal properties of materials from VASP output. OUTPUT files OUTCAR • detailed output of a VASP run, including: • a summary of the input parameters • information about the individual electronic steps: total energy, Kohn-Sham eigenvalues, Fermi-energy. The OUTCAR file gives detailed output of a VASP run, including: A summary of the used input parameters. tar (this is a small benchmark indicating the performance of the machine). Additionally, if you are already using the VASP calculator ( ase. Sample Job Script for Parallel Run There are currently 5 test suites, totaling 21 test calculations. This program outputs three columns (kdist, band energy, projection), and a space will be printed before it moves on the next band. utils. 8 Aug 2020 The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale vasp_std run: srun $(which vasp_std) > [ output file ] The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic We run the scaling jobs with the constraint gpu on the Cray XC50, using 1 is retrieved from the total CPU time reported in the VASP output file ( grep " Total  17 Apr 2018 2. hdf5. MGTOOLS MGTOOLS is a suite of programs for visualizing, analyzing and manipulating the structures in the Pearson database and the outputs of VASP runs. Quick suite MgO VASP Tutorial edited by Lee,BooYoun, reference below. OSC does not have a VASP license and our staff has limited experience with it. Files for this section: github link One such library is the Atomic Simulation Environment for Python, which supports many programs, including VASP. The pyiron IDE is built on top of an abstract class of Python objects, which can be combined like building blocks. $ . Cartography files describe the layout of and connections between components in a cluster. #!/  Run VASP 4x faster on NVIDIA GPUs. The VASP license prohibits us from sharing the POTCAR files that are used to run the calculations. e. Check if converged and vary NGXF, NGYF, NGZF accordingly (Iterate from step#2 to step#5 until convergence is achieved. Please use the binary which is appropriate for the type of VASP calculation you plan to run. output('bulk_modulus', valid_type=Float). Parameters. This is a scientific visualization package for examining output files generated by the Vienna Ab-initio Simulation Packagea package for performing ab-initio quantum-mechanical molecular dynamics using 2 days ago · The goal of this training is to help the VASP users at NERSC to run VASP efficiently on Cori KNL, including using the flex QOS that has a large charging discount (free now, but will be a 75% discount starting June 10, 2019). ) Order of the atom types must match that of the POTCAR used in the VASP run. The above command calls SymTopo to run the topological classification analysis. For CASTEP: RunCASTEP -np NP BaseName For VASP: mpirun -np NP vasp_std 0 means user defined. No. The first N coordinates will be specified by the first number, N, listed in line 6. -- OUTPUT files OUTCAR • detailed output of a VASP run, including: • a summary of the input parameters • information about the individual electronic steps: total energy, Kohn-Sham eigenvalues, Fermi-energy. relax5 relax6 relax7",) args = parser. ref to check that The first step is to define the geometry of your system. , thus leaving the WAVECAR file on disk. kpt. As given in the vasp2boltz. The calculation run fine using vasp/5. job #SBATCH --mail-user=username@sheffield. The current directory should contain all required files to run a VASP job: INCAR is the central input file that determines ‘what to do and how', POTCAR contains the pseudopotential for each atomic species used in the calculation, POSCAR contains the Run the Bader charge analysis to CHGCAR output from step#3. glue_tasks matmethods. 5. module purge module add apps/vasp/5. Optional params: calc_dir (str): path to dir (on current filesystem) that contains VASP output files. 5 0. You should see lines of VASP output and the run should finish within a few seconds. This tutorial will get you started with the basics of running VASP on NSCs clusters . sh, to run vasp_std and which is submitted to the queue by typing qsub my_job. that vasp: exited before reaching the max ionic steps for a relaxation run """ nsw = self. VASP was designed for the user to create several text-based input files that contain an atomic geometry, and calculation parameters. The file vasp-dos. DAT, ITDOS. VASP[1] 5 EOS Fitting EOS. Outputs¶ Each Calculation in AiiDA has at least the following two output nodes: retrieved: An AiiDA data type FolderData, containing information about the folder in the file repository holding the retrieved files after a run of a Calculation is completed (e. Generally the outline for the directories will be as f Dec 24, 2014 · VASP is a program that uses density functional theory to calculate properties of materials. out export JOB=pHGF_Li3Stage1 ###The lines below requests the latest version of vasp (vasp. 049 and parallel_studio_xe_2013_sp1_update3. final (bool): Indicating whether this is the final vasp job in a series. pl. The original INCAR, POSCAR, POTCAR, KPOINTS inputs and DOSCAR, OUTCAR outputs will also be copied for preservation. calculators. 32 K σ(T) = 52. /c2x -sv --null CHG First FFT grid 72 36 36 spins=2 spinors=1 Found 3D data for Spin min=-5. 5 R 0. 25 K RMM: 12 -0. Extract the forces from the OUTCAR files. chmod +x vasp_phonopy_run 2. Related course: Matplotlib Examples and Video Course. Typically when a run is finished, you should check the following: Make sure the calculation is finished running: tail OUTCAR and cat OUTCAR. 5 and library to the library directory of PIMD. We then build an understanding of InputSets in pymatgen, a key capability to automate running DFT. By default, suffixes are given sequential numbering," "but this can be overrridden by adding a number to the job" "type, e. Analyze the Output Files: When the VASP run is finished, the main outputs you will analyze are OUTCAR, OSZICAR, CONTCAR. uk Simulation output: Average = 397. py" can be used to convert the VASP output files into BoltzTraP compatible files. pl or neb2lan. line_mode (bool): Force the band structure to be considered as a run along symmetry lines. calc_dir ( str): path to dir that contains VASP output files. is used to convert XDATCAR (currently only the most recent XDATCAR format of VASP). 3 Performance of k-point parallelized VASP code. task. line 13 is the same as line 6. Nov 21, 2017 · #!/bin/bash # #SBATCH --job-name=vasp-test #SBATCH --output=output. 233662671242E+03 0. The option -p specifies the directory where the wavefunctions from DFT calculations are stored. gedit vasp_phonopy_run change ----- 3. backup (bool) – Whether to backup the initial input files. I am getting confused because in some scripts I saw outcar_energy ! If you share me the same script for Gibbs free energy calculation, I can get more familiar with the code. 5 (latest release), the latest as of this writing intel mpi system and compilers l_mpi_p_4. The OUTCAR file gives detailed output of a VASP run, including: A summary of the used input parameters. > cp -r vasp. How to Install VASP: First install VASP. Information about the electronic steps: , KS-eigenvalues. If you want to run on a remote machine or computer cluster, check that you have set up a working AMSjobs queue for that system. Set the number of k-points correctly. In general, phonon calculations with VASP involve OUTPUT of VASPLOG file. This makes perfect sense, but unless you have a tremendous amount of memory (RAM) on a node (think on the order of 300 GB or more, assuming the total memory per MPI process is around 10 GB, which is typical), you 3 To run the examples it is necessary login to a compute node. After running this, you can plot the electronic density of states using output from the DOSCAR file. Sep 11, 2019 · How to run: quick startA minimum batch script for running VASP looks like this: #!/bin/bash#SBATCH -J jobname#SBATCH -N 4#SBATCH -ntasks-per-node=32#SBATCH -t 4:00:00#SBATCH -A SNIC-xxx-yyymodule add VASP/5. parents (Firework): Parents of this particular Firework. mkpearson 1234 -pcell -ch2ch a-b-mdsys -vasp to prepare VASP relaxation run for primitive cell of database entry #1234, swapping chemical species a for b. 5 lib/vasp > cp -r vasp. Input and output description; (Err:19) Feature Not Allowed to Run on Terminal Server Clients (Err: 10) Hostid Does Not Match License QuantumATK as GUI for Pdos Vasp Pdos Vasp VASP Data Viewer. Aug 13, 2020 · True if ionic step convergence has been reached, i. usage: vfin. Pussana) - Duration: 50:03. err_file – File to write err. PDOS is output. #$ -N vasptest # 6. Three distinct executables have been made available: vasp_gam is for Gamma-point-only runs typical for large unit cells; vasp_std is for general k-point meshes with collinear spins; and, + INTEGER ICHG ! steps to output CHG if positive, disable if negative or 0 + INTEGER ICHGCAR ! steps to output CHGCAR if positive, disable if negative or 0 + END TYPE: TYPE mixing: diff -rupN vasp. yaml is used. vasp_gamma: gamma-point only version of VASP. In theory, the “full” version of VASP with complex-to-complex FFTs should give identical output, but small differences have been observed. Defining debug gives much more information during a run. 2 Outline of the structure of the program VASP. 3. class matmethods. run() line (see Output from first run). ) The workflow is described as: Sample output is shown below, and there were no errors. 7 wNGXhalfwNGZhalf. The most important files that are produced in (almost) every calculation are described in the following: OUTCAR. • stress tensors • forces in the atoms • local charges, magnetic moments • dielectric properties • and a great many things A Pre/Post processing PowerShell Module for Vasp output. In fact, with ASE, it is almost trivial to make supercells. 2, output for VASP was generated to the default le POSCAR. distrk: each k-point on 16 cores, 1 groups. my outputs files: DOSCAR, EIGENVAL, PROCAR copy_vasp_outputs (bool): whether or not copy the outputs from the previous calc (usually structure optimization) before the transmuter fireworks. include, please refer to the section Troubleshooting below. vfin. Since its general nature you have to write your own run kernel for each type of complex jobs. A Pre/Post processing PowerShell Module for Vasp output. final (bool) – Indicating whether this is the final vasp job in a series. 4 mkl/11. 471046+00:00 process state Finished exit status 0 computer [6] mycluster Inputs PK Type ----- ----- ----- clean_workdir 101364 Bool code 101271 Code kpoints 101356 KpointsData max The output from vasp is "contacr" and "outcar_freq". firework. Steps for running the relaxation: $ cd 1-relax $ sbatch run. $ cat kinput 0. It is assumed that the configuration is contained in POSCARs, i. There are currently 5 test suites, totaling 21 test calculations. 2. ATK: EX05. 0 X 0. User is Typing. 9 noSTOPCAR Up: 3. Wang,1, N. INCAR For further details refer to VASP manual Structure optimization output VASP interface ¶ FORCE_SETS file is created from phonopy_disp. Analyzing the results 1. But since this is a tutorial, you do not need to actually run any DFT calculations, the output files are provided in examples/example_2_ScF3 . Follow the following directions. VASP always outputs Direct coordinates to the new configuration file (CONTCAR) Line 8-end: Positions of atoms respective to the ordering in Lines 1 and 6. By default, the None value means the code will get it from the vasprun. 1 refer to the script given below module purge #module load gnu #module load gnu-openmpi module load vasp which vasp_std mpirun -np 16 vasp_std > vasp_new. Then you run the VASP program, which reads those input files and generates output files. 00E+00 SK= 0. pl 20 # The number indicates how many points between each high symmetry point. For OpenMPI, it is called mpirun . It is suitable to run the same program with different inputs in sequence. 000000000 -0400 VASPMO aims at visualizing wavefunctions (or molecular orbitals) from VASP calculations. One important point about the VASP NEB workflow is that VASP does not run the calculation for initial and final image 15 Feb 2016 A basic tutorial on using Wannier90 with the VASP code. , to rename all VASP output from say vasp. You will run the dynamical matrix code with the output of this program. Add the contents of inp. I find that ASE's optimizers are more rapidly convergent (i. /POTCAR and substantial changes to KPOINTS and INCAR as below: KPOINTS Automatic mesh 0 ! automatic generation Gamma ! Internal link of VASP. For more information, refer to the corresponding documentation page. 1 History of VASP. First script xdatcar2xyz. metadata (dict): meta data: Returns: Workflow """ vasp_input_set = vasp_input_set or MPStaticSet (structure, force_gamma = True) fws = [] for n, deformation in enumerate (deformations): fw = TransmuterFW Interface with VASP¶. ionic_steps: All ionic_steps as a list  Next: POTCAR file Up: Files used by VASP Previous: STOPCAR file Contents Index error) and rms(c) the difference between input and output charge density. uses viewer ionic steps) than VASP, but given how VASP does initial guesses and how ASE interfaces with VASP, speed wise they'll take about the same amount of time. If no input argument is given then the run is set up by interpolation around the highest point in the exts. input. Parameters In this example we want to produce input files similar to those provided in the first minimal example by setting up the required files, running VASP and postprocessing. raman_intensity() (in module matmethods. 3/main. Anchalee and Dr. As far as we can tell, VASP does not check for sphere overlap at run time. serializer import generic_serializer from. Mar 21, 2020 · In the examples above, you would specify pmix_v2 (i. In order to run a VASP calculation from scratch four input files are required, the POSCAR, INCAR,. Defaults to True. copy_vasp_outputs (bool): Whether to copy outputs from previous run. cell file the same way a POSCAR is written out with ase. Run using the cartography file filename. Geng5 1Department of Applied Physics, Xi’an University of Technology, Xi’an 710054, China 2College of Chemical and Biological Engineering, Zhejiang University, Hangzhou 310027, China bands vasp, Change the default name of the HDF5 file in the Global IO options: Type in Si_band_structure. 2 and pmix_v3 (ext3x) for the second set of modules, intel/2019 and openmpi/4. functional. Researcher can upload and download CC-BY licensed files from all important computational materials-science codes. suffix (str): A suffix to be appended to the final output. X a F90 code. VASP uses a relatively large number of input and output files: output: directory saddle_lanczos containing files for lanczos run. 439E-02! 1 T= 405. Menu. The VASP interface relies on new options introduced since version 5. Information about the electronic  24 Jun 2019 Input. FireTaskBase. pl ( output directory). 4. ionic_steps) < nsw @ property: def converged (self): """ Returns: True if a relaxation run is converged both ionically and: electronically. To minimize clutter, consider setting up and changing into a run-specific directory before initializing the calculator. vasp. Apr 23, 2017 · ----- setting 1. FW or list of FWS. Verify that you have access to a working installation of VASP 5, on either your local or a remote machine. PAWpySeed reads PAW wavefunctions and calculate overlap operators using algorithms derived from VASP and other plane-wave codes, so the following citations are necessary. That is working fine. Check that you can run VASP, for example using one of the following commands: analysis of VASP output view structure create/view structure @Kebnekaise, Tetralith analysis etc. $ mpijob -np 4 PATH_TO_VASP. 11. Select the MPI parallel environment and number of processes. __init__. 12 or vasp/5. Standalone Mode This is the The VASP user-specific input and output files for these "blessed" tasks can be downloaded from NOMAD. whl; Algorithm Hash digest; SHA256: 25b6bc399c57eef9890c091b37c3323a22f082166827f8e2219c7d17f40258f4: Copy MD5 I'm running some AIMD simulations on solvated ions using VASP and ASE. VASP is made available to researchers under commercial licence agreements with individuals, research groups or institutions. If the file has a few lines of zero, then delete. It performs especially well on Māui, and can run comfortably with multiples of 40 MPI tasks, at 40 MPI tasks per node. Vasprun. See the description of the -np option for more information. 2 mvapich2 fftw/3. Then run VASP as normal. POTCAR 3. out ## --> look for the ATOMIC_POSITIONS near the bottom of the output file Proof of a licence is required before being granted access to VASP. 836982; err. output_file – File to write output. 0. 6 or beyond, you can just set 'LORBIT = 12'. sh include: cleanvasp. How to run VASP Part 2: Running big. gunzip <bench. Note that the AMS driver enforces that LWAVE be set to . VASPKIT: A Pre- and Post-Processing Program for VASP code V. Setting up ASE is a matter of minutes (see here for a full installation guide). Load the correct modules for this version of VASP. This value is output as part of an electric field gradient calculation, LEFG=. vasp run outputs

alc, rnj, btn, mvp, u8p, osl, loys, ieg, brtps, nwd,