728x90 소프트웨어 (계산용 프로그램)/Quantum Espresso4 [Quantum Espresso] installing Xcrysden in Windows 10 0. Requirement Unlike normal programs in windows, the Xcysden program for Windows can be only opened through Cygwin. Cygwin is a program that provides Unix/Linux-like-environments in Windows OS. Even though Cygwin is not Linux OS, by using this, users can handle commands and programs used in Linux with Cygwin in Windows. Anyway, in order to use Xcysden in Windows OS, you need to download followi.. 2022. 3. 4. [Quantum Espresso] Water molecule Reference: https://www.youtube.com/watch?v=qth17pYTnw4&list=PLGntAYRT8AVmQMyurFoncyOdHljqeGU_R&index=5 1. Purpose of calculation Calculation of the bond length and bond angle of H20 molecule 2. Code 1) Input file: H2O.in &control calculation = 'relax' prefix = 'h2o' pseudo_dir = '/opt/q-e-qe-6.7.0/SSSP_precision_pseudos/' etot_conv_thr = 1.0e-5 forc_conv_thr = 1.0e-4 / &system ibrav = 1, celldm(.. 2021. 4. 5. [Quantum Espresso] H2 molecule Reference: https://www.youtube.com/watch?v=OU9i_zeapCU&list=PLGntAYRT8AVmQMyurFoncyOdHljqeGU_R&index=4 이 글은 위 레퍼렌스를 정리한 글입니다. 1. Purpose of the projects (1) Calculation of the bond length of H2 molecule (2) Calculation of the dissociation energy of H2 molecule 2. Bond length and dissociation energy from the reference Bond length (1) 0.74 Å (2) 1.3984 Bohr Dissociation Energy (1) 423 KJ/mol (2) 4.. 2021. 4. 5. [Quantum ESPRESSO] How to Install QE in Ubuntu Quantum ESPRESSO is a well-known open-source program for Density Functional Theory (DFT) calculation. Since recently, I thought I had to study DFT, so I would like to organize the contents I studied little by little on a blog. Before that, I summarize how to install Quantum ESPRESSO below. How to install Quantum Espresso in the Linux There are three ways to install Quantum Espresso in Ubuntu; (1.. 2020. 9. 18. 이전 1 다음 728x90
