Search results

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...

exactly to the zero frequency values ω→0 determined by the method selected using LOPTICS=.TRUE.. This offers a convenient way to determine how many empty...

all-to-all communications are required to orthogonalize the bands. On massively parallel systems and modern multi-core machines we strongly urge to set...

text+0x112c): undefined reference to `dgegv_' The recommended solution to this problem is to add following line to the makefile.include CPP_OPTIONS += -DLAPACK36...

time various parallelization setups need to perform these few iterations. Try to get as close as possible to the actual system. Specifically, use the same...

style data lines; plot 'PCDAT.150fs'; pause -1" or to a file (in the remainder we just show how to plot to a file): gnuplot -e "set terminal jpeg; set xlabel...

Substitution CH3Cl - BM > List of tutorials The main task of this example is to learn how to monitor distances on the example of a nucleophile substitution of a...

and/or objects to be linked against, in the usual way: LLIBS=[-L/path/to/installation/lib -llibrary] [/path/to/file/library.a] [/path/to/file/object.o]...

page provides an introduction to the topic. It links to tag and file documentation, further theory pages, and how-to pages to describe common workflows. If...

{\displaystyle W(\omega \to 0)} from a preceding GW calculation. Thus, in order to perform TDHF or BSE calculations, one has to provide the ground-state...

molecular dynamics > Further things to try  > List of tutorials How does the energy change when one decreases SIGMA to 0.001 in the INCAR file starting from...

brief tutorial on how to run a calculation and how to run post-treatment tools during the VASP training school in Rennes. First thing to do: launch terminal:...

c_{\nu lm}^{iJ'}} is equivalent to having element agnostic intermediate coefficients. When using this descriptor everything up to the calculation of the descriptors...

missing. To achieve extremely robust force fields, it is recommended to run NSW=100000 steps in this mode to slightly above the highest temperature to be considered...

brief tutorial on how to run a calculation and how to run post-treatment tools during the VASP training school in Rennes. First thing to do: launch terminal:...

Pack 1 1 1 0 0 0 How many zero frequency modes should be observed and why? Try to use the linear response code (IBRION=8 and EDIFF=1E-8) to obtain reference...

force field method. To achieve optimal training it is important to normalize the available data. Furthermore, sometimes it may be desired to emphasize some...

Description: The flag determines how many QP energies are calculated and updated in GW type calculations. This value usually needs to be increased somewhat for...

effort to obtain working VASP binaries with only little changes required to the provided makefile.include templates in the arch directory. In order to verify...

charge density according to the determined symmetry of the cell. Check the OUTCAR file, to see what symmetry VASP is using. To lower the symmetry, simply...

an averaged DOS and an averaged integrated DOS is written to the file. For a description of how the averaging is done see the tags NBLOCK, KBLOCK, EMIN,...

surface. To select a specific charge state, I have increased the number of electrons by one compared to the neutral system. Now, I have no clue how to evalute...

\mathbf {G} \to 0} ). In the short range, that is for large wave vectors, always the full nonlocal exchange is used. The HFSCREEN determines how quickly the...

restarting a magnetic calculation, MAGMOM is only used to determine the symmetry of the system and not to set the on-site magnetic moment. Therefore, if you...

recipe is to replace the 1/r Coulomb kernel with a truncated Coulomb kernel that is strictly zero beyond a certain cutoff radius. If HFRCUT is set to -1, the...

same compute node and hence have access to the same physical memory. Whether to use shared memory or not has to be decided when compiling the code. It is...

integrand for a given coupling constant at every molecular dynamics step. How to choose the ensemble size and carry out the integration is described in the...

SYMPREC determines to which accuracy the positions in the POSCAR file must be specified (as of VASP.4.4.4). SYMPREC determines how accurately the positions...

following subsections is to be able to predict errors of the force field on a newly sampled structure without the necessity to perform an ab initio calculation...

independently in the subdirectories 01 and 02. The tag NCORE_IN_IMAGE1 defines how many of cores are used for the first image (01). The remainder of the cores...

behind molecular dynamics we refer the reader to Molecular dynamics calculations, which describes how to run standard molecular dynamics simulations. Every...

is similar to the wannier90 disentanglement window. In order to obtain a good Wannierization, a certain level of freedom should be given to the localized...

you want to know how to put in an equation in LaTeX style then have a look at the source of an equation array. By the way this is how to refer to all tags...

additional functions are added to the sparse representation of the kernel (local-reference configurations). ML_SCLC_CTIFOR determines how many local-reference configurations...

calculation, a calculation to obtain a number of virtual orbitals, and the actual GW calculation itself. In this example we will also see how the results of the...

within the cutoff sphere for the first species to approximately 700, and that for the second species to 1500. ABS|ROPT| < 0.1 : "precision"-mode: In this...

{\displaystyle W(\omega \to 0)} from a preceding GW calculation. Thus, in order to perform a TDHF calculation, one only needs to provide the ground-state...

small and simple as possible. It is helpful to create a minimal reproducible example when reporting an issue to a colleague, supervisor, or on the VASP forum...

space do not map this star onto itself, erroneous results can be obtained. To check for such operations, set LNMR_SYM_RED=.TRUE.. VASP then disregards such...

the errors introduced by the basis set incompleteness are averaged out. How to calculate the Pulay stress The Pulay stress shows only a weak dependency...

subdirectories 01, 02, 03, and NTEMPER must be identical. Failure to observe this rule can lead to unexpected behavior. IMAGES, LTEMPER Examples that use this...

tested up to date. Therefore, if you have problems with IALGO=48 try first to switch to IALGO=38. However, in some cases the performance gains due to IALGO=48...

{\displaystyle c_{n00}^{i}} , which are used in practice to describe the atomic environment; refer to the theory of machine-learned force fields for details...

contribution to the shifts (via the aforementioned Eq. 47). It only slightly affects the other contributions to the shifts (Eqs. 38 and 40). It is advised to set...

sampling). To make the computations feasible requires special treatment of the Coulomb singularity. List of available hybrid functionals and how to specify...

The header contains the information about the number of k-points, bands and how many ions are considered. The next line prints the k-point with the three...

determines how orbitals and/or charge densities are extrapolated from one ionic configuration to the next configuration. Usually the file TMPCAR is used to store...

information onto the PRJCAR and vasprun.xml files. Knkσk′ provides a measure of how strongly the orbital Ψ {\displaystyle \Psi } nkσ contributes at the point...

for ALGO=CRPA[R] and ALGO=2E4W and is ignored otherwise. The tag affects how NTARGET_STATES is interpreted. For instance DMFT_BASIS = BLOCH NTARGET_STATES...

exchange-correlation functionals Libxc it is possible to modify the parameters if one does not want to use the default values. If a functional from Libxc...

prefix ML_. In general, to enable any MLFF feature the following INCAR tag needs to be set: ML_LMLFF = .TRUE. If this tag is not set to .TRUE. other MLFF-related...