关注：

1) 关注赝势文件中各参数的含义

2) 赝势的产生方式

参考链接：

http://www.vasp.at/index.php/resources

http://kitchingroup.cheme.cmu.edu/dft-book/dft.html

http://cms.mpi.univie.ac.at/vasp/vasp/Pseudopotentials_supplied_with_VASP_package.html

https://www.vasp.at/index.php/news/36-highlights/100-new-release-paw-datasets

http://www.physics.rutgers.edu/gbrv/

by Kevin F. Garrity,          Joseph W. Bennett, Karin M. Rabe, and David Vanderbilt

Updated February 3,          2014

Version 1.2 Now available.  See below and notes (pdf).

   Welcome to the        GBRV pseudopotential site.

 This site hosts the GBRV pseudopotential        library, a highly accurate and computationally inexpensive        open-source pseudopotential library which has been designed and        optimized for use in high-throughput DFT calculations and        released under the gnu public license.        

 We provide potential files for direct use with the Quantum Espresso,         Abinit, and JDFTx plane-wave        pseudopotential codes, as well as input files for the Vanderbilt         Ultrasoft        pseudopotential generator.  Please see our paper: K.F. Garrity, J.W. Bennett, K.M. Rabe and D. Vanderbilt,         Comput. Mater. Sci.81, 446 (2014) (link),         for more information.

       The GBRV pseudopotential library has been tested by comparing to        all-electron LAPW+LO calculations performed with the WIEN2k code in a variety of        chemical environments.  The GBRV potential library has been        found to produce lattice constants, bulk moduli, and magnetic        moments which are of higher overall accuracy than other        comprehensive pseudopotential libraries across a wide variety of        bonding environments.

       Please consult our paper        (local preprint) for full details on our        design criteria and testing procedure, and extra notes on the Abinit        potentials and testing data.

       While these potentials have been designed for high-throughput        calculations, they should be of general use.  Despite our        relatively thorough testing, we cannot guarantee that these          potentials will be appropriate for every application, but        we provide testing data as well as the input files for use with        the Vanderbilt Ultrasoft pseudopotential generator code, which        can be used to modify the potentials to suit your needs.         Please let us know if you improve on any of the potentials.

Kevin F.          Garrity
       Postdoctoral Associate
       Department of Physics
       Rutgers University
       kgarrity@physics.rutgers.edu

Gaussian赝势

http://blog.sina.com.cn/s/blog_553461e90101ba79.html

赝势

http://blog.sciencenet.cn/blog-567091-796833.html

http://kitchingroup.cheme.cmu.edu/dft-book/dft.html#sec-9-4-6

9.4.6 Recommended values for ENCUT and valence electrons for different POTCAR files

Recommended PAW potentials for DFT calculations using vasp.5.2

The following table reports in bold face the recommended potentials for calculations using vasp.5.2. This list of potentials is fully compatible with the Medea user interface distributed by Materials Design (http://www.materialsdesign.com/) facilitating a simple migration between the standard VASP version and the Materials Design MedeA user interface.

More details on the potentials are reported in the follow up sections. All  distributed potentials have been tested using standard DFT-"benchmark" runs (see the data_base file in the released tar files). In most cases, the potentials are literally identical to the previous releases, but all potentials have been recalculated using a new version of the PAW generation code to include additional information allowing for calculations using meta-GGA functionals. The present potentials can be used in VASP.4.6, but we strongly recommend to use them only in VASP.5.X, since some compatibility issues might emerge (specifically LDA+U results might differ substantially between vasp.5.2 and vasp.4.6 using these new potentials, since a different PAW sphere radius is used by both version for these new potentials).

The reported default cutoffs (in eV) are for the PBE potentials, and might differ slightly for LDA potentials. The corresponding distribution directory of the potential is created by adding underscores between the elemental name and the extensions ``_'', e.g Li sv becomes Li_sv.

Important Note: If dimers with short bonds are present in the compound (O, CO, N, F, P, S,  Cl), we recommend to use the _h potentials. Specifically, C_h, O_h,  N_h, F_h,  P_h, S_h,  Cl_h.

Hydrogen like potentials are supplied for a valency between 0.25 and 1.75  as listed in the table below: