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...
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...
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...
#导入赝势数据(aiida)max@37440764beb9:~$ verdi data upf uploadfamily sssp_pseudos'SSSP''SSSP pseudopotential library'Success:UPFfiles found:85.New files uploaded:74 配置主机和 QE 配置本地主机 使用以下配置文件 computer.yml 和命令verdi computer setup --config computer.yml一键配置本地主机,并...
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...
A library of ultrasoft and PAW pseudopotentials 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 ...
轨道都是f。所以选择赝势的时候也要选择含有相应轨道的赝势，比如在pslibrary中的PAW，元素Eu有两种“Eu...
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 ...