ESPRESSO, developed by Quantum ESPRESSO Foundation (QEF), is the leading high-performance, open-source quantum mechanical software package for nanoscale modeling of materials. Quantum ESPRESSO implements plane wave density-functional theory in conjunction with periodic boundary conditions and pseudopotentials...
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/ yyyu200 人中龙凤 11 GBRV pseudopotential (v1.5)http://www.ph...
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/ yyyu200 人中龙凤 11 GBRV pseudopotential (v1.5)http://www.ph...
链接如下:github.com/pipidog/ONCV 和GitHub - cndaqiang/ONCVPSP_LDA: Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format 前者是GGA泛函(具体来说是PBE),后者是LDA泛函。 命名规则 3.3.1 and 4.0.1 表示ONCVPSP版本号.xx.in => the input file for ONCVPSP generation...
Quantum ESPRESSO package for integration into Schrödinger’s Materials Science Suite qeschemaPublic CB_miniappPublic miniapp for computing band structures usin Cohen-Bergestress pseudopotentials and Quantum ESPRESSO libraries postqePublic qe_test_openaccPublic ...
density-functional-theoryquantum-espressopseudopotentials UpdatedSep 16, 2022 Shell pipidog/ONCVPSP Star75 Code Issues Pull requests Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format density-functional-theoryquantum-espressopseudopotentialsnorm-conversing ...
把wsweight.f90第55行的eps改成1.0d-5,然后重新编译phmake ph解决,参考https://lists.quantum-espresso.org/pipermail/users/2017-November/039776.html 大概是q点权重加和的问题,代码里是这么注释的,但是看不懂。 ! - if a point is inside the Wigner-Seitz cell: weight=1 ! - if a point is outside...
Quantum ESPRESSO Is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials. READ MORE news
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/ yyyu200 人中龙凤 11 GBRV pseudopotential (v1.5)http://www.ph...
for ultrasoft pseudopotentials only: you need to specify a subset of the charge density grid (variables "nr1b", "nr2b", "nr3b") conatining the augmentation charges. 使用超软赝势的情况下,需要另外指定电荷密度网格参数("nr1b", "nr2b", "nr3b")。