Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format - pipidog/ONCVPSP
Plane wave codes in use in the nuclear materials community include VASP15 with ultrasoft pseudopotentials and PAW formalism, Quantum-Espresso16 with norm-conserving and ultrasoft pseudopotentials and PAW formalism, and ABINIT17 with norm-conserving pseudopotentials and PAW formalism. Note that for a ...
We study the electronic dispersion for a graphene sheet and also a (5,5) single wall carbon nanotube (SWCNT) by using the PWscf code from the 'Quantum Espresso' package. Two different types of pseudopotentials, 'norm conserving' and 'ultra soft', have been employed and the results are ...
We consider up to eight (depending on the element) publicly available PSP libraries for the PBE functional3 and test them with the PWscf and Phonon codes of the Quantum ESPRESSO (QE) distribution4 in an automated fashion within the framework of the AiiDA5 infrastructure for reproducible computatio...
Vanderbilt: a collection of ultrasoft pseudopotentials generated by Vanderbilt group. GBRVby Kevin F. Garrity, Joseph W. Bennett, Karin M. Rabe, and David Vanderbilt: presently the most popular ultrasoft pseudpotentials in Quantum ESPRESSO user community. ...
For more information, check the ATOMIC_SPECIES section in the specification of the STRU file. Here we list some common sources of the pseudopotential files: Quantum ESPRESSO. SG15-ONCV. DOJO. BLPS.Previous Next © Copyright 2022, ABACUS. Revision 57c903ae. Built with Sphinx using a theme...
推出了GBRV pseudopotential site,这样用abinit和quantum espresso的同学们对担心赝势质量问题有所改善了,周期表中的绝大部分的赝势都有了。 http://www.physics.rutgers.edu/gbrv/ 该网站上提供了lda, pbe, pbesol交换关联的超软赝势。 返回小木虫查看更多分享...
Quantum ESPRESSO towards performance portability: GPU offload with OpenMP Proc. Comput. Sci. (2024) W.P.Huhnet al. GPU acceleration of all-electron electronic structure theory using localized numeric atom-centered basis functions Comput. Phys. Commun. ...
在模拟应变时,可以通过改变晶格参数来实现,然后计算对应力的响应。 而Quantum Espresso是另一个开源的DFT软件包,包含一系列模块,如pwscf(平面波超软赝势)、ph(声子谱)、cp(分子动力学)等,适用于不同类型的计算任务。与VASP类似,它也支持应变计 上传者:abments时间:2025-02-27...
We support four different formats of the pseudopotential files: UPF, UPF2, VWR, and BLPS. For more information, check the ATOMIC_SPECIES section in the specification of the STRU file. Here we list some common sources of the pseudopotential files: Quantum ESPRESSO. SG15-ONCV. DOJO. BLPS....