A Standard Solid State Pseudopotentials (SSSP) library optimized for precision and efficiency

Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here, we propose a universal standard protocol to verify publicly available pseudopotential libraries, based on several independent criteria including verification against all-electron equations of state and plane-wave convergence tests for phonon frequencies, band structure, cohesive energy and pressure. Adopting these criteria we obtain two optimal pseudopotential sets, namely the Standard Solid State Pseudopotential (SSSP) efficiency and precision libraries, tailored for high-throughput materials screening and high-precision materials modelling. As of today, the SSSP precision library is the most accurate open-source pseudopotential library available. This archive entry contains the database of calculations (phonons, cohesive energy, equation of state, band structure, pressure, etc.) together with the provenance of all data and calculations as stored by AiiDA.

*** UPDATE November 2020 ***
The AiiDA export files contained in the sssp.tar archive have been modified and migrated to version format 0.9 in order to be imported in AiiDA 1.2.0 and later versions. The modifications are detailed in the README.md file in the sssp.tar archive.
The AiiDA export files contained in the sssp_bands.tar archive have been migrated to version format 0.9 as well.

*** UPDATE April 2021 - Version 1.1.1 ***
The PBEsol pseudopotential files contained unescaped "&" characters. In this update, the files concerned have been fixed escaping the "&" characters contained in PP_INPUTFILE blocks.

*** UPDATE May 2021 - Version 1.1.2 ***
For compatibility issues, the mesh_size in the header of the pseudopotential files has been changed to be the same as the mesh value. These issues affected the pseudopotential files for the lanthanides.
Note that, starting from this version, for each minor version only the files of the corresponding latest patch version are provided. The files of the previous patch versions (i.e. 1.1, 1.1.1) can be retrieved from the previous versions of this record.
Note also that the AiiDA export archives of the different SSSP configurations are not provided any more. In order to use the SSSP configurations in AiiDA, it is recommended instead to install them through the aiida-pseudo package (https://aiida-pseudo.readthedocs.io/en/latest/).
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*** UPDATE Nov 2022 - Version 1.2 ***
The PBE pseudopotentials for the Lanthanides (precision and efficiency) are regenerated with ATOMPAW-4.2.0.2. This 1) provides orbital labels for all the pseudo-wavefunctions (required by +U calculations), and 2) alleviates convergence issues related to negative pseudo-charge densities in ultrasoft/PAW potentials (La/Ce pseudopotentials are generated with adapted inputs courtesy of Simon Pintarelli (https://github.com/simonpintarelli/mineralscloud_paw_rccore)).
In the SSSP precision PBE library, the choices for 14 pseudopotentials (Na, Cu, Cs, Ca, Ba, As, Te, I, Hg, Ne, Ar, Kr, Xe, Rn) are updated after taking into consideration the equation-of-state results for oxides (X2O, X2O3, X2O5, XO, XO2, XO3) and uninaries (BCC, FCC, SC, Diamond) compared to the all-electron solution from WIEN2K.
The SSSP efficiency and SSSP precision pseudopotentials for Cu both are replaced by the pseudopotential from the pslibrary 1.0.0 low acc as proposed in v1.2.0 beta.
The SSSP precision pseudopotential for Ba is replaced by the pseudopotential from pseudo-dojo library name as Ba.nc.z_10.oncvpsp4.dojo.v4-sp.upf.
For elements Na, Cs, Ca, As, Te, Hg, I, Ne, Ar, Kr, Xe, and Rn, the SSSP precision pseudopotentials are replaced by the pseudopotentials with different recommended choices without changing.

The AiiDA export files are contained in the sssp-infos.aiida archive has been modified from sssp.tar and migrated to storage schema version "main_0001" in order to be imported in AiiDA 2.0.2 and later versions. The modifications are detailed in the README.md file in the sssp-infos.aiida archive.
The AiiDA export files are contained in the sssp-bands.aiida archive has been migrated to storage schema version "main_0001" as well.

*** UPDATE Mar 2023 - Version 1.2.1 ***
The precision libraries for Iridium (Ir) have been updated with the latest pseudopotential from Pslibrary accuracy 1.0.0 US. It should be noted that the original Ir pseudopotential from the GBRV library contains a ghost state at 10eV. Despite this, the efficiency libraries continue to utilize the GBRV pseudopotential, therefore users relying on this pseudopotential should exercise caution.

尽管密度泛函理论（Density Functional Theory）已取得巨大成功并广受关注，但系统性的验证与确认研究在数量和范围上仍十分有限。本文提出一套通用标准协议，可基于多项独立准则对公开可用的赝势库进行验证，这些准则包括针对全电子状态方程的验证，以及针对声子频率、能带结构、内聚能与压强的平面波收敛性测试。依托上述准则，我们得到两套最优赝势集：标准固态赝势（Standard Solid State Pseudopotential, SSSP）效率库与精度库，分别适配高通量材料筛选与高精度材料建模。截至目前，SSSP精度库已是当前可用的最精确开源赝势库。本存档条目包含相关计算数据库（涵盖声子、内聚能、状态方程、能带结构、压强等），以及由AiiDA存储的所有数据与计算的溯源信息。

*** 2020年11月更新 ***
sssp.tar存档中包含的AiiDA导出文件已进行修改并迁移至0.9版本格式，以便在AiiDA 1.2.0及更高版本中导入。具体修改细节详见sssp.tar存档中的README.md文件。
sssp_bands.tar存档中包含的AiiDA导出文件也已迁移至0.9版本格式。

*** 2021年4月更新 - 版本1.1.1 ***
PBEsol赝势文件中包含未转义的"&"字符。本次更新已对相关文件进行修复，将PP_INPUTFILE块中的"&"字符完成转义。

*** 2021年5月更新 - 版本1.1.2 ***
出于兼容性问题，赝势文件头部的mesh_size参数已修改为与mesh值保持一致。此类问题曾影响镧系元素的赝势文件。
请注意，自本版本起，每个小版本仅提供对应最新补丁版本的文件。此前补丁版本（即1.1、1.1.1）的文件可从本记录的历史版本中获取。
此外，不同SSSP配置的AiiDA导出存档已不再提供。若需在AiiDA中使用SSSP配置，建议通过aiida-pseudo包进行安装（https://aiida-pseudo.readthedocs.io/en/latest/）。

*** 2022年11月更新 - 版本1.2 ***
镧系元素（精度与效率版本）的PBE赝势已通过ATOMPAW-4.2.0.2重新生成。此次更新实现两点改进：1）为所有赝波函数提供轨道标签（满足+U计算需求）；2）缓解了超软/PAW势中负赝电荷密度相关的收敛问题（La/Ce赝势采用Simon Pintarelli提供的适配输入生成，详见https://github.com/simonpintarelli/mineralscloud_paw_rccore）。
在SSSP精度PBE库中，14种元素（Na、Cu、Cs、Ca、Ba、As、Te、I、Hg、Ne、Ar、Kr、Xe、Rn）的赝势选择已更新，更新依据为氧化物（X₂O、X₂O₃、X₂O₅、XO、XO₂、XO₃）与单质（BCC、FCC、SC、金刚石结构）的状态方程结果，并与WIEN2K的全电子解进行了对比。
Cu的SSSP效率库与精度库赝势均替换为pslibrary 1.0.0低精度版本的赝势，该替换方案已于v1.2.0 beta版本中提出。
Ba的SSSP精度库赝势替换为pseudo-dojo库中的Ba.nc.z_10.oncvpsp4.dojo.v4-sp.upf赝势。
对于Na、Cs、Ca、As、Te、Hg、I、Ne、Ar、Kr、Xe及Rn元素，SSSP精度库赝势已替换为不同的推荐选择，但未改变原有参数。
原sssp.tar存档中的AiiDA导出文件已修改为sssp-infos.aiida存档，并迁移至存储架构版本“main_0001”，以便在AiiDA 2.0.2及更高版本中导入。具体修改细节详见sssp-infos.aiida存档中的README.md文件。
sssp-bands.aiida存档中包含的AiiDA导出文件也已迁移至“main_0001”存储架构版本。

*** 2023年3月更新 - 版本1.2.1 ***
铱（Ir）的精度库已更新为来自Pslibrary accuracy 1.0.0 US的最新赝势。需注意，GBRV库中的原始Ir赝势在10eV处存在鬼态。尽管如此，效率库仍沿用GBRV赝势，因此依赖该赝势的用户需谨慎使用。

搜集汇总

背景与挑战

背景概述

该数据集是一个标准固态赝势（SSSP）库，包含多个版本的赝势文件，针对精度和效率进行了优化，适用于高精度材料建模和高通量材料筛选。数据集还提供了计算数据库和详细的更新记录。