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- 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...15 KB (2,316 words) - 14:02, 8 February 2024
- 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...2 KB (195 words) - 14:25, 8 April 2022
- 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...17 KB (1,043 words) - 12:12, 18 October 2023
- 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...10 KB (1,491 words) - 14:38, 20 February 2024
- 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...8 KB (965 words) - 13:41, 7 February 2024
- contributions using stochastic LTMP2 > List of tutorials This tutorial introduces how to calculate the ground state energy using second order Møller-Plesset perturbation...5 KB (503 words) - 10:20, 19 July 2022
- 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...574 bytes (72 words) - 09:05, 21 February 2024
- {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...3 KB (453 words) - 10:52, 19 March 2024
- 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...868 bytes (78 words) - 14:37, 17 February 2023
- 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...1 KB (88 words) - 10:51, 19 March 2024
- 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...911 bytes (68 words) - 14:23, 8 April 2022
- 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...4 KB (414 words) - 15:17, 30 December 2023
- 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...3 KB (307 words) - 10:38, 21 November 2023
- 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...650 bytes (81 words) - 09:47, 6 April 2022
- Blue-moon ensemble (section How to)choice of path connecting (1) with (2) is irrelevant. The information needed to determine the blue moon ensemble averages within a Constrained molecular dynamics...5 KB (846 words) - 08:18, 19 July 2022
- 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...7 KB (1,054 words) - 08:55, 21 February 2024
- 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...6 KB (662 words) - 13:12, 20 October 2023
- 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...2 KB (218 words) - 06:46, 13 October 2023
- 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...2 KB (276 words) - 09:17, 24 June 2022
- 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...2 KB (273 words) - 11:24, 24 June 2022