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...
Opium - pseudopotential generation projecthttp://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。 yyyu200 人中龙凤 11 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...
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...
Opium - pseudopotential generation projecthttp://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。 yyyu200 人中龙凤 11 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...
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...
We perform electronic structure calculations with Quantum Espresso54, using norm-conserving pseudopotentials55 that include in the valence the 2s and 2p states of O, the 3s and 3p states of P, and the 3s, 3p, and 4s states of K. We find a stable classical ferroelectric structure of space...
turbo_eels code of TDDFPT module now works with ultrasoft pseudopotentials and spin-orbit coupling ...
Opium - pseudopotential generation projecthttp://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。 yyyu200 人中龙凤 11 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...
density-functional-theoryquantum-espressopseudopotentialsnorm-conversing UpdatedJan 21, 2020 Python Quantum Visualization Interacting Toolkit for Ab-initio Simulations javafxquantum-espressographical-user-interfaceab-initio-simulations UpdatedDec 7, 2020
miniapp for computing band structures usin Cohen-Bergestress pseudopotentials and Quantum ESPRESSO libraries C0000UpdatedJan 5, 2024 postqePublic Python16LGPL-2.11010UpdatedAug 10, 2023 qe_test_openaccPublic Fortran2GPL-2.0020UpdatedMar 15, 2023 ...