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...
将输入文件保存成relax.inp,和两个赝势文件放在同一目录,运行pw.x < relax.inp > relax.out开始计算。(并行计算,安装了openmpi则运行mpirun -np 16 pw.x < relax.inp > relax.out,其中,16是使用的核数。) 运行 awk'/Begin final coordinates/,/End final coordinates/{print $0}'relax.out ,得到以下输出...
在3.3.1节的基础上,可以计算固体的静态及光学介电常数,参考安装包中的q-e-qe-6.5PWexamplesexample10,原理和参考文献看一下其中的README,分别做两次相反方向小电场的自洽计算,得到极化的改变量,从而得到介电常数。 计算静态介电常数,只要在上面光学介电常数的基础上,允许结构做relax就可以得到。 在example10中,使...
本吧热帖: 1-Quantum Espresso ( QE, PWscf ) 安装 2-【重要】quantum_espresso吧进吧必读,新手入门指南 3-quantum espresso 4-QE (PWSCF) 计算光学性质 5-萌新求助一本QE教程 6-求助,MD绘图数据怎么得到 7-分子轨道投影到费米面 8-QE 反铁磁计算 9-求助,epw计算载流子迁
求助 计算rela..吧主大大,我的relax计算了很多步了,中间连接断了一次,请问怎么样才可以接着之前的结果算呢?我看别的地方说可以写restart_mode=restart,改好了之后再次运行显示error:band
# Copyright (C) 2016-2022 Quantum ESPRESSO # This program is free software; you can redistribute it and/or # modify it under the terms of the GNU General Public License # as published by the Free Software Foundation; either version 2 # of the License. See the file `License' in the ro...
Python script (command line executable) to take Quantum ESPRESSO pw.x vc-relax output (example: Si.Fd-3m.vc-relax.out) and generate VASP POSCAR file named [element].[symmetry group].POSCAR.VASP in file format below, converting vc-relax output alat from Bohr to Angstrom (multiply by 0.52917...
CP is included in the core Quantum ESPRESSO distribution. Instruction on how to install it can be found in the general documentation (User’s Guide) for Quantum ESPRESSO. Typing make cp from the main Quantum ESPRESSO directory or make from the CPV/ ...
预览 [Quantum ESPRESSO] 用qe计算硅的态密度时一直报错,求解决办法 aikeyin 2024-10-16 2156 aikeyin 2024-10-22 22:53 预览 [Quantum ESPRESSO] quantumATK2022软件中的job运行不出来log文件? dior_w 2024-7-1 71073 小飞侠 2024-10-22 15:17 预览 [Quantum ESPRESSO] vc-relax算到最大步还是找不...
做vc-relax的..最近在做一个材料的掺杂计算,在SN3O4里面掺NI,刚开始做vc-relax就报错了,刚开始接触这些,啥也不懂,大神们有空能帮我看看吗,万分感谢!!