tag-SMASS-1

SMASS 是在vasp的DFTMD中决定着系综的类型,在手册中给出的该参数具体信息如下:

SMASS = -3 | -2 | -1 | [real] ≥ 0
Default: SMASS = -3
Description: SMASS controls the velocities during an ab-initio molecular dynamics run.
--------------------------------------------------------------------------------
SMASS=-3
For SMASS=-3 a micro canonical ensemble is simulated (constant energy molecular dynamics). The calculated Hellmann-Feynman forces serve as an acceleration acting onto the ions. The total free energy (i.e. free electronic energy + Madelung energy of ions + kinetic energy of ions) is conserved.
SMASS=-2
For SMASS=-2 the initial velocities are kept constant. This allows to calculate the energy for a set of different linear dependent positions (for instance frozen phonons, or dimers with varying bond-length).
Mind: if SMASS=-2 the actual steps taken are POTIM×(velocities-read-from-the-POSCAR-file). To avoid ambiguities, set POTIM=1.
SMASS=-1
In this case the velocities are scaled each NBLOCK step (starting at the first step i.e. MOD(NSTEP,NBLOCK)=1) to the temperature: T=TEBEG+(TEEND-TEBEG)×NSTEP/NSW,
where NSTEP is the current step (starting from 1). This allows a continuous increase or decrease of the kinetic energy. In the intermediate period a micro-canonical ensemble is simulated.
SMASS≥0
For SMASS≥0, a canonical ensemble is simulated using the algorithm of Nosé. The Nosé mass controls the frequency of the temperature oscillations during the simulation.[1][2][3] For SMASS=0, a Nosé-mass corresponding to period of 40 time steps will be chosen. The Nosé-mass should be set such that the induced temperature fluctuation show approximately the same frequencies as the typical ‘phonon‘-frequencies for the specific system. For liquids something like ‘phonon‘-frequencies might be obtained from the spectrum of the velocity auto-correlation function. If the ionic frequencies differ by an order of magnitude from the frequencies of the induced temperature fluctuations, Nosé thermostat and ionic movement might decouple leading to a non canonical ensemble. The frequency of the approximate temperature fluctuations induced by the Nosé-thermostat is written to the OUTCAR file.

在 “SMASS≥0” 这个标签中,允许小数出现,这在手册中有相应的例子:

If you are a slightly advanced user you can also use the damped MD algorithm, which is usually more efficient than the CG one:
IBRION =  1  SMASS  = 0.4          # damped MD
POTIM  = 0.4         # time step needs to chosen with care
In this case, a too large POTIM will result in divergence.

这个参数的原理在手册的6.22.5节也作了详细的解释:

If a damping factor is supplied in the INCAR file by means of the SMASS tag, a damped second order equation of motion is used for the update of the ionic degrees of freedom:

where SMASS supplies the damping factor , and POTIM controls . In fact, a simple velocity Verlet algorithm is used to integrate the equation, the discretised equation reads:

It is immediately recognized, that is equivalent to a simple steepest descent algorithm (of course without line optimization). Hence, corresponds to maximal damping, corresponds to no damping. The optimal damping factor depends on the Hessian matrix (matrix of the second derivatives of the energy with respect to the atomic positions). A reasonable first guess for is usually 0.4. Mind that our implementation is particular user-friendly, since changing usually does not require to re-adjust the time step (POTIM). To choose an optimal time step and damping factor, we recommend the following two step procedure: First fix (for instance to 1) and adjust POTIM. POTIM should be chosen as large as possible without getting divergence in the total energy. Then decrease and keep POTIM fixed. If POTIM and SMASS are chosen correctly, the damped molecular dynamics mode usually outperforms the conjugate gradient method by a factor of two.

If SMASS is not set in the INCAR file (respectively SMASS0), a velocity quench algorithm is used. In this case ions are updated according using the following algorithm: Here are the current forces, and corresponds to POTIM. This equation implies that, if the forces are antiparallel to the velocities, the velocities are quenched to zero. Otherwise the velocities are made parallel to the present forces, and they are increased by an amount that is proportional to the forces.Mind: For IBRION=3, a reasonable time step must be supplied by the POTIM parameter. Too large time steps will result in divergence, too small ones will slow down the convergence. The stable time step is usually twice the smallest line minimization step in the conjugate gradient algorithm.

参考链接:

[1] http://cms.mpi.univie.ac.at/vasp/guide/node118.html

[2] http://cms.mpi.univie.ac.at/vasp/vasp/Efficient_relaxation_from_unreasonable_starting_guess.html

[3] http://cms.mpi.univie.ac.at/vasp/vasp/IBRION_3.html

时间: 2024-10-25 04:30:30

tag-SMASS-1的相关文章

java cannot find the tag library descriptor for "http://java.sun.com/jsp/jstl/core"

出现java cannot find the tag library descriptor for "http://java.sun.com/jsp/jstl/core" 主要的愿意是因为没有jstl的jar包,如果你里面有了,那么可能是版本的问题,j2ee版本如果是1.4那么就要加jstl.jar包,如果是以上就不用加了,还有一个问题是jstl.jar包版本的问题,如果你里面是jstl1.1那么http://Java.sun.com/jsp/jstl/core就是这样,如果是1.0那

iview中使用Tag时进行数据的变化和实现将输入内容转化为标签输出数组

上代码 <!DOCTYPE html> <html> <head> <meta charset="utf-8"> <title>iview example</title> <link rel="stylesheet" type="text/css" href="http://unpkg.com/iview/dist/styles/iview.css"

vue报错/ style-loader: Adds some css to the DOM by adding a &lt;style&gt; tag

1.1.1.   vue-cli搭建的项目引入.styl/css文件报错 http://blog.csdn.net/z852064121/article/details/72660327 / style-loader: Adds some css to the DOM by adding a <style> tag webpack.base.conf.js文件下的加上黄色区域就不报错了 可以参考如下文章,http://blog.csdn.net/z852064121/article/detai

git clone远程branch和tag

接着上一个笔记讲,我们想从remote repository上获取某个branch的某个tag.这句可以理解为,以angular,我们想获得angular的angular1的v.0.1.1的版本. 1.查看远程分支git branch -r //显示内容为origin/Androidorigin/mesa-esorigin/mesa-es-dri 如git checkout origin/Android 是不会clone远程的内容(也是错误做法) ------------------------

Tag.And.Rename.v3.5.4.WinALL.Cracked-BRD

SysNucleus.USBTrace.v2.4.3.69.Incl.Keymaker.And.Patch-CORE\ SysNucleus.USBTrace.v2.4.3.69.x64.Incl.Keymaker.And.Patch-CORE\ Tag.And.Rename.v3.5.4.WinALL.Cracked-BRD\ The.Independent.January.19.2010.Retail.Ebook-ATTiCA_Internal\ TMPGEnc.Xpress.v4.7.4.

Discuz tag 标签重复显示的解决方法

最近论坛遇到个问题,Discuz tag标签出了问题,编辑一次就添加一个标签,如下图:<ignore_js_op> 删都删不掉,看着真TM不爽,于是,想到了解决办法,如下:Discuz帖子下方的tag标签重复显示,表现为相同的tag标签多次显示,帖子编辑次数越多,tag重复的次数越多.Discuz!官方直到Discuz X3.2也没有解决tag重复的问题.要解决Discuz标签重复,可以通过修改source\module\forum\forum_viewthread.php来实现.用notep

格式化输出docker registry中所有的tag以及tag链接

最近在研究kubernetes,docker仓库用到的比较多,每次查询都得curl好麻烦,所以才写了这个. #!/usr/bin/env python # -*- coding: utf-8 -*- """ author = 'Perling' time = '2016/11/10' """ import urllib2 import json registry="172.31.14.229:5000" registry_ur

Git查看、删除、重命名远程分支和tag

查看远程分支 加上-a参数可以查看远程分支,远程分支会用红色表示出来(如果你开了颜色支持的话): $ git branch -a master remote tungway v1.52 * zrong remotes/origin/master remotes/origin/tungway remotes/origin/v1.52 remotes/origin/zrong 删除远程分支和tag 在Git v1.7.0 之后,可以使用这种语法删除远程分支: $ git push origin --

JSP自定义tag

前端需要调用后端的配置,想起velocity-tools.然而jsp的话,目前只能想到tag和EL表达式了. Tag相当好写,jsp2.0提供了简化写法: 编写一个java类: public class HelloWorldTag extends SimpleTagSupport { public void doTag() throws JspException, IOException{ JspWriter out = getJspContext().getOut(); out.println

iOS开发UI篇—在ImageView中添加按钮以及Tag的参数说明

一.tag参数 一个视图通常都只有一个父视图,多个子视图,在开发中可以通过使用子视图的tag来取出对应的子视图.方法为Viewwithtag: 提示点:在xib中如果想要通过tag参数获取对应的控件(属性),不要把tag的参数设置为0,因为xib中所有的对象默认tag都为0,设置为0取不到对象. 二.ImageView中添加按钮 (1)ImageView和Button的比较 Button按钮的内部可以放置多张图片(4),而ImageView中只能放置一张图片. (2)说明: ImageView只