[QE-users] 回复: degauss and smearing

You can google "smearing temperature in metal" for getting more detailed information. e.g., http://cmt.dur.ac.uk/sjc/Castep_Lectures2/lecture16.PDF note that there are serval seaming functions that can be used, so that to ask a specific number without choosing a functions is meaningless. e.g.,

[QE-users] 回复: Degauss vlaue

This is a parameter you need to converge for metal. you need to converge both k point grid and smearing temperature. Cheers, Sky -- Jianqiang (Sky) ZHOU European Theoretical Spectroscopy Facility

[QE-users] 回复: Plasmons

I doubt if you can obtain this from QE or not. The plot is essentially the -Im\epsilon_Q{\omega}^{-1}. You can have a look at the Yambo tutail for computing this object from QE DFT calculations. http://www.yambo-code.org/index.php YAMBO code - The Yambo

[QE-users] 回复: Format of filp output file in bands.x

This might help for building up supercells: https://burai.readthedocs.io/en/latest/ BURAI ― BURAI 1.3 documentation This system is developed as JavaFX application, and requires Java Runtime Environment (JRE). burai.readthedocs.io

[QE-users] 答复: 答复: WEST CODE 3.0

69 33 44 85 发件人: users 代表 Zhou Jianqiang 发送时间: 2019年2月28日 15:54 收件人: Lucas Nicolás Lodeiro Moraga; Quantum Espresso users Forum 主题: [QE-users] 答复: WEST CODE 3.0 Hi Lucas, Normally GW is done on top of KS-LDA. You want to do GW on top of hybrid functionals

[QE-users] 答复: WEST CODE 3.0

Hi Lucas, Normally GW is done on top of KS-LDA. You want to do GW on top of hybrid functionals whose validity needs to be carefully checked, because of double counting in the two approximations. I am not aware of the WEST code maybe their GW implementation already takes into account the

[QE-users] 答复: Problem when running pw.x relax calculation on supercomputer

It is simply because you do not have the required library in the cluster where you submit the job. This should be solved by your system manager of the cluster. It can be simply solved by giving correctly the compiler and libraries in your submission script. Cheers, Sky

[Pw_forum] 答复: 答复: 答复: PW input ibrav = 0

udopotentials made for different functionals and it is wrong. Il 26 feb 2018 10:29 PM, Zhou Jianqiang <jqzhou_...@hotmail.com> ha scritto: Thank you very much! By changing the order, the code finally run

[Pw_forum] 答复: 答复: PW input ibrav = 0

EBKAC. Take a consistent choice of pseudopotentials and you will not have this problem anymore. -- Lorenzo Paulatto Written on a virtual keyboard with real fingers On Feb 26, 2018 17:45, "Zhou Jianqiang" <jqzhou_...@hotmail.com<mailto:jqzhou_...@hotmail.com>> wrote: Dea

[Pw_forum] PW input ibrav = 0

Dear Developers, I have a problem when setting ibrav = 0. I did two tests and the only differences between the two are: 1. ibrav= 4, celldm(1)=6.6893, celldm(3)=1.697, 2. ibrav = 0, A = 3.53600 , CELL_PARAMETERS {alat} 0.866025403784439 -0.500