quantum_espresso吧 关注：682贴子：2,247
QE 官网给了一个较为完整的赝势数据库（http://www.quantum-espresso.org/pseudopotentials/）,QE赝势的格式为UPF（Unified Pseudopotential Format） UPF的内容格式参见 http://www.quantum-espresso.org/pseudopotentials/unified-pseudopotential-format/
GBRV pseudopotential (v1.5)
http://www.physics.rutgers.edu/gbrv/
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), for more information.
http://pan.baidu.com/s/1hqGq5Cg
http://pan.baidu.com/s/1gd1z1N9
http://www.physics.rutgers.edu/gbrv/
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), for more information.
http://pan.baidu.com/s/1hqGq5Cg
http://pan.baidu.com/s/1gd1z1N9
Opium - pseudopotential generation project
http://opium.sourceforge.net/
包括标量相对论和非相对论性模守恒赝势。By the way, opium是"鸦片"的意思. 需要安装后自己生成赝势。
http://opium.sourceforge.net/
包括标量相对论和非相对论性模守恒赝势。By the way, opium是"鸦片"的意思. 需要安装后自己生成赝势。
赝势的准确度是和全电子势做比较的， Center for Molecular Modeling CMM, Ghent Universit, Belgium 做过一个专门的测试 https://molmod.ugent.be/deltacodesdft ，比较了多种软件及赝势与wien2k的全电子势计算结果的root-mean-square Δ-value，SSSP赝势在所有的赝势库中排名第一，和全电子势的误差达到了0.3meV/atom。即使是PSLibrary 1.0.0的误差和VASP相比也相差无几。QE（PWscf）长期以来的赝势问题得到一定的解决，当然在使用这些赝势之前小心cutoff的选择。
JTH PAW atomic datasets table
Current version of the library : JTH - v0.2
Quality indicator (comparison to all-electron data): Δ-value=0.5 meV, Δ1-value=1.3 meV
Download the entire dataset table: LDA, PBE
http://www.abinit.org/downloads/PAW2
Current version of the library : JTH - v0.2
Quality indicator (comparison to all-electron data): Δ-value=0.5 meV, Δ1-value=1.3 meV
Download the entire dataset table: LDA, PBE
http://www.abinit.org/downloads/PAW2
The fhi98PP pseudopotential programThe package fhi98PP [1] in the present update of 27-06-03 allows one to
- Generate norm-conserving pseudopotentials of the Hammann [2] and Troullier-Martins [3] types, employing common parameterizations of the local-density approximation and generalized gradient approximations for exchange and correlation.
- Check the transferability of one's pseudopotentials, in particular to search for unphysical ghost states
of their fully separable (Kleinman-Bylander) representation [4].
- Spin-polarized atoms can be calculated, and pseudopotentials for exact Kohn-Sham exchange calculations can be produced. These features are at a developmental stage and require care.
A database of generic input data files for most elements is part of this package. General background about pseudopotentials and practical considerations for generating them may be found in [1]. A hands-on tutorial and worked-out examples are available as well.
Unix c-shell scripts serve as command-line interfaces to facilitate the above tasks. Their pseudopotential output is compatible with the input format of the fhimd program [5] and can be readily adjusted to fit other codes. For visual inspection of results, these scripts provide graphics files to be viewed with the public domain plotting toolXMGRACE.
References
M. Fuchs, M. Scheffler, Comput. Phys. Commun., Comput. Phys. Commun. 119, 67-98 (1999),
"Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems
using density-functional theory
D. R. Hamann, Phys. Rev. B 40, 2980 (1989).
N. Troullier, J. L. Martins, Phys. Rev. B 43, 1993 (1991).
X. Gonze, R. Stumpf, M. Scheffler, Phys. Rev. B 44, 8503 (1991).
M. Bockstedte, A. Kley, J. Neugebauer, M. Scheffler, Comput. Phys. Commun., 107, 187 (1997)
http://th.fhi-berlin.mpg.de/th/fhi98md/fhi98PP/
http://www.abinit.org/downloads/psp-links/gga_fhi
- Generate norm-conserving pseudopotentials of the Hammann [2] and Troullier-Martins [3] types, employing common parameterizations of the local-density approximation and generalized gradient approximations for exchange and correlation.
- Check the transferability of one's pseudopotentials, in particular to search for unphysical ghost states
of their fully separable (Kleinman-Bylander) representation [4].
- Spin-polarized atoms can be calculated, and pseudopotentials for exact Kohn-Sham exchange calculations can be produced. These features are at a developmental stage and require care.
A database of generic input data files for most elements is part of this package. General background about pseudopotentials and practical considerations for generating them may be found in [1]. A hands-on tutorial and worked-out examples are available as well.
Unix c-shell scripts serve as command-line interfaces to facilitate the above tasks. Their pseudopotential output is compatible with the input format of the fhimd program [5] and can be readily adjusted to fit other codes. For visual inspection of results, these scripts provide graphics files to be viewed with the public domain plotting toolXMGRACE.
References
M. Fuchs, M. Scheffler, Comput. Phys. Commun., Comput. Phys. Commun. 119, 67-98 (1999),
"Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems
using density-functional theory
D. R. Hamann, Phys. Rev. B 40, 2980 (1989).
N. Troullier, J. L. Martins, Phys. Rev. B 43, 1993 (1991).
X. Gonze, R. Stumpf, M. Scheffler, Phys. Rev. B 44, 8503 (1991).
M. Bockstedte, A. Kley, J. Neugebauer, M. Scheffler, Comput. Phys. Commun., 107, 187 (1997)
http://th.fhi-berlin.mpg.de/th/fhi98md/fhi98PP/
http://www.abinit.org/downloads/psp-links/gga_fhi
Goedecker-Teter-Hutter (GTH) pseudopotentials
References
S. Goedecker, M. Teter, and J. Hutter, Separable dual-space Gaussian pseudopotentials, Phys. Rev. B 54, 1703-1710 (1996)
C. Hartwigsen, S. Goedecker, and J. Hutter, Relativistic separable dual-space Gaussian pseudopotentials from H to Rn, Phys. Rev. B 58, 3641-3662 (1998)
M. Krack, Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals, Theor. Chem. Acc. 114, 145-152 (2005)
http://cp2k.web.psi.ch/potentials/
References
S. Goedecker, M. Teter, and J. Hutter, Separable dual-space Gaussian pseudopotentials, Phys. Rev. B 54, 1703-1710 (1996)
C. Hartwigsen, S. Goedecker, and J. Hutter, Relativistic separable dual-space Gaussian pseudopotentials from H to Rn, Phys. Rev. B 58, 3641-3662 (1998)
M. Krack, Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals, Theor. Chem. Acc. 114, 145-152 (2005)
http://cp2k.web.psi.ch/potentials/
(GPAW) Atomic PAW Setups
A setup is to the PAW method what a pseudo-potential is to the pseudo-potential method. All available setups are contained in this tar-file: gpaw-setups-0.9.11271.tar.gz. There are setups for the LDA, PBE, revPBE, RPBE and GLLBSC functionals. Install them as described in the Installation of PAW datasets. The setups are stored as compressed XML specification for atomic PAW datasets files.
https://wiki.fysik.dtu.dk/gpaw/setups/setups.html
A setup is to the PAW method what a pseudo-potential is to the pseudo-potential method. All available setups are contained in this tar-file: gpaw-setups-0.9.11271.tar.gz. There are setups for the LDA, PBE, revPBE, RPBE and GLLBSC functionals. Install them as described in the Installation of PAW datasets. The setups are stored as compressed XML specification for atomic PAW datasets files.
https://wiki.fysik.dtu.dk/gpaw/setups/setups.html
usp2upf
Authors Nicholas Hine
Description The usp2upf utility is a pseudopotential converter that converts pseudopotentials generated by the CASTEP on-the-fly pseudopotential generator in the .usp format to .upf files to be read by the Quantum Espresso package Quantum Espresso.
Last updated 5th Mar 2009
Download usp2upf.tar.gz (13K)
http://www2.tcm.phy.cam.ac.uk/onetep/Main/Utilities
Authors Nicholas Hine
Description The usp2upf utility is a pseudopotential converter that converts pseudopotentials generated by the CASTEP on-the-fly pseudopotential generator in the .usp format to .upf files to be read by the Quantum Espresso package Quantum Espresso.
Last updated 5th Mar 2009
Download usp2upf.tar.gz (13K)
http://www2.tcm.phy.cam.ac.uk/onetep/Main/Utilities
ATOMPAW
General information:This code, originally written by N. A. W. Holzwarth, A. R. Tackett, and G. E. Matthews, is described in the publication A Projector Augmented Wave (PAW) code for electronic structure calculations, Part I: atompaw for generating atom-centered functions Computer Physics Communications 135 329-347 (2001) -- (local copy) -- With the help of several collaborators at Wake Forest University as well as several international collaborators, the code has been continually updated and adapted for use with various electronic structure codes includingabinit, quantum-espresso, socorro, and pwpaw.
http://users.wfu.edu/natalie/papers/pwpaw/man.html
General information:This code, originally written by N. A. W. Holzwarth, A. R. Tackett, and G. E. Matthews, is described in the publication A Projector Augmented Wave (PAW) code for electronic structure calculations, Part I: atompaw for generating atom-centered functions Computer Physics Communications 135 329-347 (2001) -- (local copy) -- With the help of several collaborators at Wake Forest University as well as several international collaborators, the code has been continually updated and adapted for use with various electronic structure codes includingabinit, quantum-espresso, socorro, and pwpaw.
http://users.wfu.edu/natalie/papers/pwpaw/man.html
SG15 ONCV Potentials 提供了UPF的一组模守恒赝势
The SG15 Optimized Norm-Conserving Vanderbilt (ONCV) pseudopotentials were generated using the code ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann. The code is available at
http://www.mat-simresearch.com and the procedure is described in
D. R. Hamann, Phys. Rev. B 88, 085117 (2013) http://link.aps.org/doi/10.1103/PhysRevB.88.085117
The parameters of the SG15 potentials were optimized to reproduce the results of all-electron calculations with high accuracy, using the procedure described in
M. Schlipf and F. Gygi, Computer Physics Communications 196, 36 (2015). http://dx.doi.org/10.1016/j.cpc.2015.05.011.
http://www.quantum-simulation.org/potentials/sg15_oncv/
The SG15 Optimized Norm-Conserving Vanderbilt (ONCV) pseudopotentials were generated using the code ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann. The code is available at
http://www.mat-simresearch.com and the procedure is described in
D. R. Hamann, Phys. Rev. B 88, 085117 (2013) http://link.aps.org/doi/10.1103/PhysRevB.88.085117
The parameters of the SG15 potentials were optimized to reproduce the results of all-electron calculations with high accuracy, using the procedure described in
M. Schlipf and F. Gygi, Computer Physics Communications 196, 36 (2015). http://dx.doi.org/10.1016/j.cpc.2015.05.011.
http://www.quantum-simulation.org/potentials/sg15_oncv/
