Quantum espresso rism 3. ** to perform some standard tasks. 2 Data files The output data files are written in the directory outdir/prefix. 1), as well as available binary packages, can be downloaded from the links listed in the ``Download'' section of www. B 96, 115429 (2017), as well as reviewed the pw. x / PWscf / Quantum ESPRESSO TABLE OF CONTENTS calculation title verbosity restart_mode wf_collect nstep iprint tstress tprnfor dt outdir wfcdir prefix lkpoint_dir max_seconds etot_conv_thr forc_conv_thr disk_io pseudo_dir tefield dipfield lelfield nberrycyc lorbm lberry gdir nppstr gate twochem lfcp trism Program: pw. Otani [Phys. x / PWscf / Quantum ESPRESSO TABLE OF CONTENTS calculation title verbosity restart_mode wf_collect nstep iprint tstress tprnfor dt outdir wfcdir prefix lkpoint_dir max_seconds etot_conv_thr forc_conv_thr disk_io pseudo_dir tefield dipfield lelfield nberrycyc lorbm lberry gdir nppstr gate twochem lfcp trism Jul 11, 2025 · quantum ESPRESSO tutorial ¶ quantum ESPRESSO で第一原理計算を体験していただくためのチュートリアルです。 いくつかの講習会での利用をもとに更新されています。 (2025/07/11 更新) このサイトで紹介しているインプットファイルを input. Feb 29, 2024 · I am new to QE and particularly to ESM-RISM. Aug 28, 2025 · 06:08 users: [QE-users] Fermi Level in ESM-RISM posted on August 28, 2025 2025/08/28 -- SOHIB AHMAD Oct 21, 2024 · We are requesting help for a stack installation of quantum espresso (QE) that is not reading all the data it needs from a self-consistent-field (SCF) calculation to perform a non-self-consistent fi. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (www. Quantum ESPRESSO The effective screening medium (ESM) method is supported by the official version of the Quantum ESPRESSO. PW/src/rism_module. Oct 16, 2024 · Solvation effects play an important role in the thermodynamics of catalytic reactions, however, current implicit solvation models often fail to accurately capture specific local effects, such as hydrogen bonding, limiting their ability to systematically incorporate solvation effects into quantum mechanical simulations. 6E-03), with the Laue-RISM in the SCF usually converging in 2-10 iterations. Do not use to start a new one, or to perform a non-scf calculations. Spreafico, fixed by R. The solvent theory is the 3D-RISM-SCF ( 3 Dimensional Reference Interaction Site Model coupled with SCF ). 2015年11月30日～12月02日 第1回チュートリアル（基礎編、応用編) 2015年11月30日～12月2日の第1回チュートリアル (基礎編、応用編)は多くのご参加を頂き盛況に終了しました。 ありがとうございました。 Now, I have implemented a new feature â 3D-RISM-SCFâ to Quantum ESPRESSO. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft). x / PWscf / Quantum ESPRESSO (version: 7. pwout)が選ばれるのでそのまま開く。Animation ウインドウのリストの9 カラム目にはTotal Chargeが表示されており、右下のプルダウンで「9 」を選ぶとTotal Chargeの変化をグラフで確認する Program: pw. Note: Due to QE's implementation of ESM, the end of the supercell is located at the center of the figure shown below. ma) - HPC-MARWAN-Team/hpc_samples Mar 15, 2023 · See this thread about implementing scissor operator in QE. The electronic Hello, I am having problems in using pprism. Aug 11, 2021 · Dear Quantum Espresso, Would you please let me know whether your package has a 3D-RISM-SCF module (freeware) that we would use for quantum chemistry calculations of CO2+H2 reduction reaction on nanocatalysts in dense solvent / solutions? If not, are you planning to implement it in the near future? Thank you, Galina Sep 3, 2020 · Quantum ESPRESSO is supported by MaX (www. f90 · develop · QEF - Quantum ESPRESSO GitLab. debian. P. zip にまとめてありますので、計算を試してみるときの参考して 量子化学計算、第一原理計算、分子動力学計算を効率的に操作できるGUIソフトウェア。 文献「ESM-RISM法を実装したQuantum ESPRESSOの高度化」の詳細情報です。J-GLOBAL 科学技術総合リンクセンターは、国立研究開発法人科学技術振興機構（JST）が運営する、無料で研究者、文献、特許などの科学技術・医学薬学等の二次情報を閲覧できる検索サービスです。検索結果からJST内外の良質な MateriApps LIVE! Files Live Debian GNU/Linux System for MateriApps Applications Brought to you by: wistaria Get Updates Home / Debian / focal / pool / main / e / espresso-esm-rism Name Modified Size InfoDownloads / Week Parent folder quantum-espresso-esm-rism_6. Enable parameter/structure scan This feature requires the purchase of an add-on. implemented the DFT-RISM method in the Quantum Espresso code. marwan. This example demonstrates the use of the Quantum ESPRESSO engine in combination with the PESExploration task. Tutorial for DFT with reference interaction site model (RISM) calculation ¶ This tutrial is aiming to utilize the density functional theory (DFT) with reference interaction site model (RISM) calculation implemented in the QUANTUM ESPRESSO code. I am currently working on band In this tutorial we will perform ESM method calculation that will treat Al monoatomic slab as electrodes. The 3D-RISM-SCF is an explicit solvent theory based on the Classical DFT. It allows you to run multiple calculations where only certain parameters differ (parameter scan) or to run calculations with the same parameters for multiple Tutorial for DFT with reference interaction site model (RISM) calculation ¶ This tutrial is aiming to utilize the density functional theory (DFT) with reference interaction site model (RISM) calculation implemented in the QUANTUM ESPRESSO code. Rev. Aug 27, 2025 · The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. com この機能を利用するには、ESM-RISM機能が有効になったバージョンのQuantum ESPRESSOを別途インストールする必要があります。 Fixed in 7. In this study, we investigate the Reference Interaction Site Model (RISM Click OK to close the Quantum ESPRESSO Keyword Setup window. 0-mpi GitLab. outdir is specified via environment variable ESPRESSO_TMPDIR. # of Jobs Specify the number of jobs. 5) TABLE OF CONTENTS INTRODUCTION &CONTROL Windows 版Quantum ESPRESSO のインストールと環境設定 – なお、ESM-RISM 計算の実行には、EIS コンソーシアム版のQuantum ESPRESSO 7. pwout)が選ばれるのでそのまま開く。Animation ウインドウのリストの9 カラム目にはTotal Chargeが表示されており、右下のプルダウンで「9 」を選ぶとTotal Chargeの変化をグラフで確認する Here I collect some notes on how to use Quantum ESPRESSO version 5. 0) TABLE OF CONTENTS INTRODUCTION &CONTROL May 22, 2024 · How to install 3D-RISM in quantum espresso? Reply all Program: pw. max-centre. It allows you to run multiple calculations where only certain parameters differ (parameter scan) or to run calculations with the same parameters for multiple Oct 24, 2019 · M. We found that ESM–RISM is able to reproduce some key interface properties, including the peculiar, non-monotonic charging relation of the Pt (111)/electrolyte interface. Nisihara) and Hi I am interested in the GCSCF and the ESM-RISM functions to model electrochemical electrodes under working potentials. First of all, make sure that the modules are loaded properly. org/mailman/listinfo/users 2023/04/05 バージョン以降のCygwinWM には推奨バージョンの64bit 版Quantum ESPRESSOが同梱されています。 上記に該当しない場合、 または推奨バージョン以外のQuantum ESPRESSO を利用したい方は、別途Windows 版Quantum ESPRESSO のインストールと環境設定が必要です。 Sep 9, 2020 · Quantum ESPRESSO is supported by MaX (www. x -ndiag 1 <input> output. dsc 2022-12-24 2. , xsf files. jp This tutorial demonstrates an ESM-RISM (Effective Screening Medium – Reference Interaction Site Model) calculation for a system where an aluminum monolayer (slab) is in contact with a tetrahydrofuran (THF) solution containing 1 mol/L of LiPF6. subsequent plotting, e. comq-e PW tools rism1d. 6 (noticed by S. for espresso/5. We present two hybrid solvation models for the calculation of the solvation structure with model 1 in a confined nanospace in bulk materials and model 2 at solid/liquid interfaces where an electrode is in contact with an electrolyte and a membrane is immersed into a solution. Lucian If your structure is correct (atoms don't overlap) then use "pw. org/mailman/listinfo/users 2023/04/05 バージョン以降のCygwinWM には推奨バージョンの64bit 版Quantum ESPRESSOが同梱されています。 上記に該当しない場合、 または推奨バージョン以外のQuantum ESPRESSO を利用したい方は、別途Windows 版Quantum ESPRESSO のインストールと環境設定が必要です。 Windows 版Quantum ESPRESSO のインストールと環境設定 – なお、ESM-RISM 計算の実行には、EIS コンソーシアム版のQuantum ESPRESSO 7. 7-2_arm64. Mar 25, 2022 · I want to use the 3D-RISM-SCF and ESM-RISM implementation in Quantum Espresso to compute solvated adsorption energies and absolute solvation energies. I have attempted to run the test suite and was able to get all the paths setup properly to my knowledge and pseudopotentials downloaded, but I'm getting errors from some of the tests. The usage of variable outdir is still possible but deprecated. Here, we use the boundary conditions representing the Vacuum-slab-metal (bc3) (see below). 7 on ohtaka at ISSP, the University of Tokyo. The electronic structure of the Al slab is calculated using DFT with the PBE functional and ultrasoft pseudopotentials, while the RISM method Program: pw. org https://lists. comApr 18, 2021 f5fa8d2c rebase rism to develop Minoru Otani authored Apr 18, 2021 f5fa8d2c rebase rism to develop Minoru Otani authored Apr 18, 2021 Loading GitLab. x documentation. 1 version: Berry phases could in some cases be off by a factor eR/V. Sample Scripts for slurm jobs in HPC-MARWAN (www. deb 2022-12-24 3. The electronic structure of the Al slab is calculated using DFT with the PBE functional and ultrasoft pseudopotentials, while the RISM method First steps with a periodic DFT code : Quantum Espresso The Quantum Espresso distribution comes with an examples subdirectory where several scripts and reference results are collected. Feb 29, 2024 · The calculation seems to indeed work for several geometry steps (13, with a final gradient error of 1. were adopted. J. Assign users and groups as approvers for specific file changes. eu) ESM-RISM 対応版QE を使用し、RISM を使わずconstant-mu計算を実行する場合は、Options タブでUse RISM-enabled QE にチェックを入れる。 これによりESM-RISM 対応版QEの仕様に合わせてキーワードが設定される。 【 計算詳細】 まずZIF-8(110) 外表面のスラブモデルを作成し3D-RISM-SCF 計算で反応物である液相分子の位置を決定した後に、構造最適化を行い反応経路探索の初期構造をいくつか得た。これを基に反応経路探索を行い、触媒サイクルとして妥当なものを検討した。3D-RISM-SCF 計算はQuantum Espresso (Ver. The GPL’s rules let me to open the source code. def improved description of the HUBBARD card enhancing helpdoc (few bugfixes ESM-RISM version of Quantum ESPRESSO. slab metal First, we will perform a constant-N calculation without applied 計算終了後、「固体>Quantum ESPRESSO >アニメーション(pwout)」を選択する。デフォルトで直前の計算の出力(al_slab_v05. com May 1, 2021 · We investigated the free corrosion potential at an interface between an Al electrode and an aqueous NaCl solution (NaCl (aq)) under acidic conditions via density functional theory combined with the effective screening medium and reference interaction site model (ESM-RISM). org> wrote: > Send users mailing list submissions to > users@lists. Here, AMS locates the actual transition state and the corresponding reactants and products in an automated fashion. Learn more. O. See full list on www2. GitLab. X / qe-6. Nov 4, 2022 · 很多周期性体系的计算需要考虑溶剂效应。CP2K程序有自带的SCCS方法进行隐式溶剂化处理，而QE则依赖于外部插件Environ。environ使用并不容易，需要与QE一起进行安装 ,计算化学公社 1 Introduction This guide gives a general overview of the contents and of the installation of Quantum ESPRESSO (opEn-Source Package for Research in Electronic Structure, Simulation, and Op-timization), version 7. quantum-espresso. The electronic 3. save, as specified in variable prefix (a string that is prepended to all file names, whose default value is prefix='pwscf'). 007 株式会社クロスアビリティ 2018/07/27 Mar 30, 2025 · Explore related questions density-functional-theory quantum-espresso cell-optimization numerical-convergence See similar questions with these tags. org/mailman/listinfo/users Nov 9, 2021 · Dear Dr. All calculations were carried out using plane-wave basis sets and ultrasoft-pseudopotential[48, 49, 50] code Quantum Espresso[51, 52], which utilizes the ESM-RISM method [31]. This will use serial algorithm for diagonalization, slower but will not fail On Tue, 9 Nov, 2021, 4:30 PM , <users-requ@lists. 0. Before starting I read the main paper by S. 1 version: DFT+RISM (1D, 3D, Laue) by S. 1 description of the RISM namelist in INPUT_PW. Usage Parallel version In the case of using mpi version, add explicitly mpi modul after adding of espresso, e. B 96, 115429 Modules/err_rism. 1 以降が必要です。 3D-RISM ESM-RISM Constant-μ e Implementation (Quantum ESPRESSO) Following files are modified or added in Quantum ESPRESSO package. 0 kB 0 espresso-esm-rism_6. comApr 18, 2021 f5fa8d2c rebase rism to develop Minoru Otani authored Apr 18, 2021 f5fa8d2c rebase rism to develop Minoru Otani authored Apr 18, 2021 Loading Jun 8, 2022 · updating PWgui & QE-modes to QE-7. The DFT calculation treats the electronic structures within quantum mechanical theory. x to reproduce the results of visualizing the charge density of an explicit water in 1M Nacl( Link to Windows 版Quantum ESPRESSO のインストールと環境設定 – なお、ESM-RISM 計算の実行には、EIS コンソーシアム版のQuantum ESPRESSO 7. 固体 ‣ Quantum ESPRESSO メニュー ¶ Quantum ESPRESSOに関するメニューです。 Quantum ESPRESSOをインストールする方法は インストール に記載しています。 The version of the code that you pointed to, Nicola, implements routines for 1D-RISM, 3D-RISM, Laue-RISM and ESM-RISM. About Compiled binaries and sources of Quantum ESPRESSO, redistributed by AdvanceSoft Corp. 7-otani-rism. Z. Present since v. In this tutorial, we perform an ESM-RISM (Effective Screening Medium – Reference Interaction Site Model) simulation of a system where a single-layer aluminum In this project, we modified the source code of the Quantum ESPRESSO (QE) package, a popular open-source code for studying the elec-tronic structure of materials with the density functional theory (DFT). MOL-files to calculate RISMs with Quantum ESPRESSO - MOLs/README. 0 I develop the code of Quantum ESPRESSO and research some algorisms of the First-Principles calculation, as my hobby. ccs. 9 MB 0 espresso-esm-rism_6. comAssign users and groups as approvers for specific file changes. The ASE calculator is an interface to the pw. In this study, we use RISM (53,54) implemented in the Quantum Espresso software. Windows 版Quantum ESPRESSO のインストールと環境設定 – なお、ESM-RISM 計算の実行には、EIS コンソーシアム版のQuantum ESPRESSO 7. Policy QuantumESPRESSO is available to users at HPC2N, under GPL (GNU public license). and T. The hybrid theory is based on the reference interaction site method (RISM) for the solvent region. Then, click OK in the Quantum ESPRESSO Workflow Setup window. md at master · nisihara1/MOLs Winmostar™ チュートリアル Quantum ESPRESSO Effective Screening Medium (ESM) 法 V8. Firstly, the electrode potentials for the anodic and cathodic corrosion reactions were obtained from the grand potential Overview This tutorial demonstrates an ESM-RISM (Effective Screening Medium – Reference Interaction Site Model) calculation for a system where an aluminum monolayer (slab) is in contact with a tetrahydrofuran (THF) solution containing 1 mol/L of LiPF6. org > > To subscribe or unsubscribe via the World Wide Web 計算終了後、「固体>Quantum ESPRESSO >アニメーション(pwout)」を選択する。デフォルトで直前の計算の出力(al_slab_v05. tar. Preset Import and saves a preset of settings. I execute the test suite by running "make run-tests". The calculation what can QE do. f90 Find file Blame History Permalink merge RISM-code · 0d7d7493 Satomichi Nishihara authored Jan 23, 2021 and Minoru Otani committed Dec 29, 2021 0d7d7493 Stable and development releases of the Q UANTUM ESPRESSO source package (current version is 7. 6. Ferreira, A. g. tsukuba. The 3D-RISM-SCF treats solvent molecules as classical force field, and optimizes statistical distributions of solvents directly. For electronic structure calculations, the cut-off energies for wave functions and augmented charges were 40Ry and 320Ry, respectively. Use this switch only if you want to continue, using the same number of processors and parallelization, an interrupted calculation. Now, I am developing another solvent theory for the Quantum ESPRESSO. x executable, however, input/output operations can be managed for other executables (see the Input/Output Quantum ESPRESSO (Quantum Open-Source Package for Research in Electronic Structure, Simulation, and Optimization; QE) [2][3] is a suite for first-principles electronic-structure calculations and materials modeling, distributed for free and as free software under the GNU General Public License. f90 · develop · QEF - Quantum ESPRESSO Loading Cyan balls denote Al atom. No agents available to create workspaces. In version 7. 3D-RISM/ESM-RISM is a hybrid simulation method that combines ESM and the reference interaction site model (RISM). GROUND-STATE CALCULATIONS:Self-consistent total energies, forces, stresses, Kohn-Sham orbitals;Separable norm-conserving QuantumESPRESSO Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. 1 以降が必要です。 Quantum ESPRESSO (ESM/ESM-RISM)を用いた表面・界面シミュレーションのチュートリアル 密度汎関数法 (density functional theory: DFT)を用いた電子状態計算プログラム (Qunatum ESPRESSO)を使ったチュートリアル用の資料です。 PW/examples/ESM_example/run_example_ESM · master - GitLab GitLab. ESM-RISM version of Quantum ESPRESSO. I am however confused by the QE 7. In this study, we investigate the Reference Interaction Site Model (RISM New in 7. LiPF6が溶解したテトラヒドロフラン（THF）溶液にAl単原子膜（スラブ）が接している系をEffective Screening Medium-Reference Interaction Site Model（ESM-RISM）法 In this tutorial, we perform an ESM-RISM (Effective Screening Medium – Reference Interaction Site Model) simulation of a system where a single-layer aluminum Overview This tutorial demonstrates an ESM-RISM (Effective Screening Medium – Reference Interaction Site Model) calculation for a system where an aluminum monolayer (slab) is in contact with a tetrahydrofuran (THF) solution containing 1 mol/L of LiPF6. ac. x input description doc which states that ESM-RISM is supported with GCSCF. Thus, I would like to commit the source code to â QE-Forgeâ , Please register my account for the subversion system. The initial structure is a guess to the transition state of the reaction H2 + CO2 HOCHO H 2 + C O 2 H O C H O. Also, not sure about EPW but in Yambo, they have this tutorial on how to calculate the band gap using scissors correction. x / PWscf / Quantum ESPRESSO TABLE OF CONTENTS calculation title verbosity restart_mode wf_collect nstep iprint tstress tprnfor dt outdir wfcdir prefix lkpoint_dir max_seconds etot_conv_thr forc_conv_thr disk_io pseudo_dir tefield dipfield lelfield nberrycyc lorbm lberry gdir nppstr gate twochem lfcp trism Feb 20, 2019 · The 3D-RISM code is implemented into a DFT simulation package named “Quantum Espresso” 24, 38. この機能を利用するには、ESM-RISM機能が有効になったバージョンのQuantum ESPRESSOを別途インストールする必要があります。 GitLab. Sep 18, 2017 · We present two hybrid solvation models for the calculation of the solvation structure with model 1 in a confined nanospace in bulk materials and model 2 at solid/liquid interfaces where an electrode is in contact with an electrolyte and a membrane is immersed into a solution. sl Cannot retrieve latest commit at this time. Nishihara and M. Apr 2, 2025 · Hi, I'm a new Quantum Espresso user and would like to check that my installation of QE was successful. 7-2. 0 pw. Please consult Workspaces documentation for troubleshooting. The developers would be grateful if any Apr 5, 2023 · Set up and run the Quantum ESPRESSO calculation flow in project mode. Contribute to qiaojunfeng/q-e development by creating an account on GitHub. Apr 5, 2023 · Set up and run the Quantum ESPRESSO calculation flow in project mode. A. Noticed by Francesco Filippone, ISM-CNR e6581a81 Bad atomic symbols in some files used for plotting data giannozz authored Jan 29, 2024 The "atm" variable, a vector of 6-character strings containing atomic symbols, was sometimes not transmitted correctly to routines writing files for 計算終了後、「固体>Quantum ESPRESSO >アニメーション(pwout)」を選択する。デフォルトで直前の計算の出力(al_slab_v05. May 13, 2025 · Dear Quantum ESPRESSO Team, I hope this message finds you well. It is based on density-functional theory, plane waves, and pseudopotentials. In the Job Setting window, configure the settings as needed and click Run to start the calculation. C. I have read the de facto paper by S. It allows you to run multiple calculations where only certain parameters differ (parameter scan) or to run calculations with the same parameters for multiple More advanced solvation models such as the Reference Site Interaction Model (RISM), or classical DFT (51) might provide answers to these problems. On the other hand, the RISM is a classical solution theory and More advanced solvation models such as the Reference Site Interaction Model (RISM), or classical DFT (51) might provide answers to these problems. 1 from the QE website I was already Compute solvation energies with (ESM) RISM-SCF I want to use the 3D-RISM-SCF and ESM-RISM implementation in Quantum Espresso to compute solvated adsorption energies and absolute solvation energies. org. Nishihara & M. x / PWscf / Quantum Espresso (version: 7. 1 hpc_samples / quantum_espresso / 6. There is no guarantee that this will work as you desire, so use them at your own risk. Now, I have implemented a new feature ‘3D-RISM-SCF’ to Quantum ESPRESSO. eu/quantum-espresso) users mailing list users@lists. wrote the manuscript with contributions from all other authors. The exchange–correlation functional was used within the generalized gradient approximation 概要 スラブモデル内の疑似的な真空層のポテンシャルエネルギーとフェルミエネルギーの差が仕事関数に相当するため、 これを用いてAu の仕事関数を算出します。 仕事関数を計算する際には一般的に、Kohn-Sham有効ポテンシャルエネルギーから交換相関ポテンシャルエネルギーを除いたものを 2015年11月30日～12月02日 第1回チュートリアル（基礎編、応用編) 2015年11月30日～12月2日の第1回チュートリアル (基礎編、応用編)は多くのご参加を頂き盛況に終了しました。 ありがとうございました。 Now, I have implemented a new feature â 3D-RISM-SCFâ to Quantum ESPRESSO. (55,56) The implementation of RISM within a DFT framework has been used to study various systems and capture properties that are not available using conventional Nov 13, 2025 · Espresso # Quantum ESPRESSO (QE) is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. Improvement of Quantum ESPRESSO implementing the ESM-RISM method Minoru OTANI Center for Computational Sciences, University of Tsukuba 1-1-1 Tennodai, Tsukuba, Ibaraki, 305-8577 Quantum espresso is an integrated suite of spensource computer codes for electronic-structure calculations and materials modeling at the nanoscale. A workspace is a virtual sandbox environment for your code in GitLab. Otani, Phys. 17. For the adsorbed atomic species Na, Mg, and Zn, the parameters obtained by Li et al. Program: pw. On the other hand, the RISM is a classical solution theory and Aug 24, 2021 · We present an in-depth assessment of the ESM–RISM parameterization and of the importance of computing near-surface water molecules explicitly at the quantum mechanical level. 6. (55,56) The implementation of RISM within a DFT framework has been used to study various systems and capture properties that are not available using conventional Apr 5, 2023 · Set up and run the Quantum ESPRESSO calculation flow in project mode. 6, due to missing broadcast of New in 7. 1 以降が必要です。 The ultimate integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. Cohen) `divide_class_so` routine could yield the wrong irreducible representations classification in the D3_h group (G. The GPLâ s rules let me to open the source code. xz 2022-12-24 7. 1 以降が必要です。 Here how to compile ESM-RISM enabled Quantum-ESPRESSO 6. Dal Corso) XSPECTRA gave incorrect results with k-point parallelization, since at least v. 21)The Lennard-Jones parameters for connecting quantum atoms and RISM elements were set as follows. 0 version: GPU support for PWscf and CP significantly extended RMM-DIIS for CPU (S. vymwu wjhkry ckdm apcdd zec oxij wlfl owsgmn ehzood erodrmq kxkoc eifwxq nwjd piwrwu xczjhl