Vienna, October 29, This document can be retrieved from: aracer.mobi aracer.mobi Please check section 1 for . Tutorial,firststeps. Aug 22, Tutorial 1. Atoms, molecules, and bulk systems. Computational Materials Physics, Faculty of Physics, University Vienna,. Vienna, Austria. Tutorial 2. A bit of surface science. Computational Materials Physics, Faculty of Physics, University Vienna,. Vienna, Austria.
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VASP Tutorial: Atoms, molecules, and bulk systems. University of Vienna,. Faculty of Physics and Center for Computational Materials Science,. Vienna, Austria. Manual aracer.mobi For all elements VASP provides PP files in different flavors. – US-PP .. 11_01_pdf. VASP is a complex package for performing ab-initio quantum-mechanical molecular dynamics (MD) simulations using pseudopotentials or the.
Aflow contains high-throughput, cluster-expansion, electronic structure, and vibrational optimization code. The article describing the aflowlib. Curtarolo, W. Setyawan, S. Wang, J. Xue, K. Yang, R. Taylor, L. Nelson, G. Hart, S.
Sanvito, M. Buongiorno-Nardelli, N. Mingo, and O. ORG: a distributed materials properties repository from high-throughput ab initio calculations, Comp.
The article describing the aflow software is here: S. Indeed, you have not yet specified the correct path to your PPs.
To do so, click on the Manage pseudopotential directories This opens a new dialog For each type of PP and exchange-correlation functional e. Do not try typing in the path; instead, use the Change This will append the conventional sub-directory names to the reference directory. If your sub-directories are named differently, you will still need to select them individually, however, the reference directory will then be used as a starting point.
When you click OK, your directory choices are stored for future use in the file PPdirconfig. The Pseudopotential version line on the Setup tab should now change, reflecting the available choices for the pseudopotential. To make sure you have specified the correct directories for each type of PP, you can go over the different exchange-correlation XC functionals and the PP types, and make sure none of them displays the no pseudopotential found message on the Pseudopotential version line.
Only the basic XC types need to be checked, i. You will see a number of tabs which control different aspects of a VASP simulation. In the following you will learn about each tab in a little more detail. To perform a spin-polarized calculation, select the proper exchange-correlation functional from the drop box e. The choice will be reflected by the state of the "Spin polarized" checkbox. Tip Including spin-orbit interaction results in a much more intensive computation, in part due to limitations of VASP.
For a scalar-relativistic calculation, keep the "Spin-orbit coupling" checkbox unchecked. If any of these elements has more than one variant of a pseudopotential e.
If you have selected an XC functional that uses on-site terms e. The number of divisions along each unit vector can be chosen independently, or you can use the buttons on the right to quickly make the mesh more dense or sparse.
You can manually set the energy cutoff for the plane-wave basis set e. In the Convergence box you select the minimum and maximum number of electronic iterations, and the energy change between iterations that will be used as the stopping criterion.
Note It is not possible to fix the cell shape and relax both volume and internal positions in a single VASP run. Sanvito, M. Buongiorno-Nardelli, N. Mingo, and O. ORG: a distributed materials properties repository from high-throughput ab initio calculations, Comp. The article describing the aflow software is here: S. Setyawan, G. Hart, M. Jahnatek, R. Chepulskii, R. Taylor, S. Yang, O. Levy, M. Mehl, H. Stokes, D. Demchenko, and D.