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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...