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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...

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:...

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

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...