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INCAR file is the central input file of VASP, which determines what to do and how to do it. The INCAR tags specified in the INCAR file select the algorithms...

values lead to a similar error as the Methfessel-Paxton scheme, but in contrast to the Methfessel-Paxton scheme one can not determine how large the error...

templates contain information such as precompiler options, compiler options, and how to link libraries. Choose the template based on the compiler, parallelization...

invariant) approach to DFT+U, introduced by Dudarev et al. LDAUTYPE=3: Linear response ansatz of Cococcioni et al. to compute U. See how to calculate U. LDAUTYPE=4:...

the PMASS tag to assign a fictitious mass to the lattice degrees of freedom. The additional tags in the column for the thermostat have to be set because...

NCORE_IN_IMAGE1 can be set to force an unequal split of the processes across the two images. The tag VCAIMAGES describes in more detail how to set up these calculations...

correspond to functionals of different families, e.g., a meta-GGA and a GGA, respectively. Regarding other tags in INCAR related to Libxc: One also has to specify...

option -Dtbdyn. To enforce constant volume throughout the calculation, ISIF has to be set to less than three. The cell shape and volume have to be preoptimized...

Bayesian regression is used (but it can be benficial for SVD). The description how to choose ML_EPS_LOW for accurate force fields is given here. On the theory...

specified with LIBXC1 corresponds to only exchange and not to exchange and correlation. A detailed explanation of how to use LIBXC1 and LIBXC2 and examples...

does not need to be changed by the user! For details on the theory of angular descriptor sparsification see here. For details on how to use the sparsification...

WRT_POTENTIAL also gives access to the ionic and Hartree potentials and offers more options. See LOCPOT to find out how to write V ionic ( r ) + V hartree...

option -Dtbdyn. To enforce constant volume throughout the calculation, ISIF has to be set to less than three. The cell shape and volume have to be preoptimized...

or that the WAVEDER file is not properly set up. The end of BSE explains how to recalculate the WAVEDER file from an existing WAVECAR file. LADDER, LOPTICS...

contributions using stochastic LTMP2 > List of tutorials On this page, we explain how to perform a calculation using the LTMP2 algorithm. Make sure you successfully...

discussed. g(Force) corresponds to g(F), g(Stress) to g(S), ortho to ort, gamma to gam. The values after gamma correspond to the second line (step: ...) previously...

the velocities and positions by adding a contribution due to restoring forces (proportional to λk): v i t + Δ t / 2 = v i t − Δ t / 2 + ( a i t − ∑ k λ...

factor to 1 if you want to enter the lattice vectors directly and avoid any additional scaling. Ion species and numbers: This section defines how many ions...

[integer] Default: ML_ISCALE_TOTEN = 2  Description: This tag specifies how to scale the energy data in the machine learning force field method. The following...

memory to distribute the orbitals (the factor 2 is due to double precision). If want to use 64 cores with 4 GB per core and 64 MPI ranks, you have to set...

constraint, which restricts movements to a hyper-plane perpendicular to the current tangent. This characteristic can lead to convergence issues with the conjugate-gradient...

function for a selected core electron is calculated and written to the OUTCAR file or not. How to calculate XAS spectra from core-hole calculations is explained...

or that the WAVEDER file is not properly set up. The end of BSE explains how to recalculate the WAVEDER file from an existing WAVECAR file. LHARTREE, LOPTICS...

calculations. The easiest way to run this example is to execute: ./doall.sh In any case, one can consider the doall.sh script to be an overview of the steps...

correction is crucial to obtaining a flat field-free region in the potential (c.f. next point). In addition to these tags, set the LVHAR=T to output only the...

contributions using stochastic LTMP2 > List of tutorials This tutorial introduces how to calculate the ground state energy using second order Møller-Plesset perturbation...

Overview > XANES in Diamond > List of tutorials This tutorial explains how to calculate the X-ray absorption spectrum (XAS) of a given compound in particular...

wave functions. If ISTART is internally reset due to an invalid WAVECAR file, ICHARG will be set to ICHARG=2. ICHARG=1 Read the charge density from CHGCAR...

{r} _{h})\phi _{c}(\mathbf {r} _{e})} . In order to visualize such a function in 3D space, we need to "fix" one of the coordinates: the position of the...

allows to specify the values of the parameters of the functional implemented in Libxc that is called with LIBXC2. A detailed explanation on how to use LIBXC1_Pn...

values specified with XC_C has to be equal to the number of functional components set with XC (NXC). Examples of how to use XC_C are provided at XC. XC...

INIWAV = 0 | 1  Description: INIWAV specifies how to set up the initial orbitals in case ISTART=0. INIWAV=0 Take 'jellium orbitals', i.e., fill the Kohn-Sham–orbital...

NpH ensemble To run an NpH molecular-dynamics simulation MDALGO = 3 has to be used. The LANGEVIN_GAMMA and LANGEVIN_GAMMA_L have to be zero to disable any...

Input > Preparing a Super Cell >Output > List of tutorials This tutorial shows how to get POSCAR files containing a super cell from an initially smaller cell...

choice of path connecting (1) with (2) is irrelevant. The information needed to determine the blue moon ensemble averages within a Constrained molecular dynamics...

that run CPU-side it can be beneficial to allow for the use of multiple OpenMP threads per MPI rank: To see how to build VASP with OpenACC- and OpenMP-support...

operators. PREC tag specifies how precise the real-space projectors should be and sets the variables ROPT accordingly to the following values: For LREAL=Auto...

used, it is necessary to use significantly larger values around 0.02-0.06 for ML_CTIFOR. The related tag ML_SCLC_CTIFOR determines how many local reference...

accurate results, NBANDSV often needs to be increased, whereas for large systems one is often forced to reduce both values to much smaller numbers. Sometimes...

accurate results, NBANDSV often needs to be increased, whereas for large systems one is often forced to reduce both values to much smaller numbers. Sometimes...

a look at the known issues and/or post a question on the VASP Forum. Back to the top...

ionic configuration is written to the XDATCAR-file. It is recommended to leave NBLOCK to 1, since the computational overhead to determine the DOS and pair...

PHON_NWRITE = [integer]  Description: PHON_NWRITE determines how much output is written to the OUTCAR file when computing the phonon dispersion LPHON_DISPERSION=...

density according to the determined space group The forces on the ions according to the determined space group. The stress tensor according to the determined...

VASP.5.1): frozen phonon approach to calculate the zone-center vibrational frequencies of a system. NFREE determines how many displacements are used for...

Description: NBMOD controls how bands are selected when computing partial charge densities. NBMOD is used with other tags to define mode of band selection...

absorption spectra (XAS) using the super-cell core-hole method. A description of how to set up super-cell core-hole calculations is given here. A tutorial for the...

| 3 | 4 Default: NWRITE = 2  Description: This tag determines how much will be written to the file OUTCAR ('verbosity tag'). The options for NWRITE are...

the performance by up to a factor four compared to the default, and it also significantly improves the stability of the code due to reduced memory requirements...

it is sometimes possible to set ENCUTGW to values between 150 to 200 eV, and even 100 eV can yield gaps that are accurate to within a few tens of an eV...