http://mcloud-doc.lonxun.com/wiki/ 2026-04-19T10:45:12+00:00 http://mcloud-doc.lonxun.com/wiki/ http://mcloud-doc.lonxun.com/wiki/_media/logo.png text/html 2024-02-01T10:01:02+00:00 Anonymous (anonymous@undisclosed.example.com) http://mcloud-doc.lonxun.com/wiki/pwmat/changes?rev=1706781662&do=diff Input Files As a minimal setup, PWmat requires the user to prepare the following input files: etot.input, atom.config, pseudopotential file (for example: Si.SG15.PBE.UPF). If present (in the directory where the calculation runs) the following output files of previous runs may be read as restart information text/html 2024-02-02T02:22:22+00:00 Anonymous (anonymous@undisclosed.example.com) http://mcloud-doc.lonxun.com/wiki/pwmat/download?rev=1706840542&do=diff Download You can download PWmat from LongXun offcial website. Currently, we only provide the executable binary files, which are compiled according to different mpi and cuda versions. Before download, it is necessary to confirm the mpi and cuda versions on your machines. text/html 2024-02-01T10:01:43+00:00 Anonymous (anonymous@undisclosed.example.com) http://mcloud-doc.lonxun.com/wiki/pwmat/faq?rev=1706781703&do=diff Output Files The main output file of PWmat is the REPORT. The RELAXSTEPS file contains the total energies of the electronic and ionic SCF steps, and it is useful for the monitoring of the calculations. Here is a comprehensive list of all important output files: text/html 2024-02-02T02:22:40+00:00 Anonymous (anonymous@undisclosed.example.com) http://mcloud-doc.lonxun.com/wiki/pwmat/install?rev=1706840560&do=diff Installation After downloading the corresponding installation package, you can install it in the following way: a. mpi --> Open MPI 2.1.0, cuda --> 8.0: $ unzip cuda-8.0-beta.zip $ sh install.beta.run $ bash b. mpi --> Open MPI 2.1.0, cuda text/html 2024-02-01T09:59:26+00:00 Anonymous (anonymous@undisclosed.example.com) http://mcloud-doc.lonxun.com/wiki/pwmat/manual?rev=1706781566&do=diff Manual The manual of PWmat is available on the LongXun offical website, please check it! text/html 2024-01-16T02:50:59+00:00 Anonymous (anonymous@undisclosed.example.com) http://mcloud-doc.lonxun.com/wiki/pwmat/pwmat_cpu?rev=1705373459&do=diff linux 下 pwmat cpu版本 " 关于 server_ip 的配置" 如果是单节点运行, 可以直接配置 127.0.0.1 如果是集群, 要在计算节点上可以 ping 通这个 ip text/html 2024-02-07T01:58:45+00:00 Anonymous (anonymous@undisclosed.example.com) http://mcloud-doc.lonxun.com/wiki/pwmat/sidebar?rev=1707271125&do=diff PWmat * 下载 * 安装 * 用户手册 * Input Files * Output Files Examples * SCF calculation * DOS calculation * Bandsctructure calculation * HSE SCF calculation * HSE bandsctructure calculation * Crystal Structure Optimization (only relax atomic position) * Crystal Structure Optimization (both atomic position and cell shape) * HSE Relaxation calculation * Charge system relaxation calculation * Ab Initio Molecular Dynamics * Spin-polarized calculation * Spin-orbit coupling… text/html 2024-02-02T01:46:33+00:00 Anonymous (anonymous@undisclosed.example.com) http://mcloud-doc.lonxun.com/wiki/pwmat/start?rev=1706838393&do=diff 产品手册 Q-CAD is a Material Design R&D integration platform developed by 龙讯.