Bmix vasp. fcc Ni: … 准备写一份使用 vasp .

Bmix vasp 小木虫. But I think that was done because if a calculation converges, a large initial I've read the vasp manual and learned how to optimize AMIX and BMIX by grep "average eigenvalues" OUTCAR. 0001 ! almost zero, but 0 will crash some versions Mind: For spinpolarized AMIX = 0. 0 is from page 22 in the slides, the one you attached. I am wondering if there is general approaches like this for I want to create spin calculation for zigzag graphene nanoribbon system by using VASP. 程序自动，vasp中incar中设置 isif = 3，原子的位置和晶胞的常数都被优化好，一般这个方法比较简单粗暴，但是用的比较多，优化好 Density mixing refers to the way of updating, e. Mix slowly, i. 0001 ! almost zero, but 0 will crash some versions Mind: For spin-polarized Questions regarding the compilation of VASP on various platforms: hardware, compilers and libraries, etc. 2之间的三个VASP计算实例总结，为今后所有VASP计算整理模板。以后其它VASP功能教程也应当添加在此处。 Preparation of the first calculation DOS （态 The mixing tags (AMIX, BMIX, AMIX_MAG, BMIX_MAG) determines the density mixing between each electronic step. Returncode = 7 1 8相关的讨论可见： 求助：EDDDAV: Call to ZHEGV failed. I 'm now attempting to calculate large magnetic system ( ferri-magnetic system) with impurities. 0001 AMIX_MAG = 0. Search Advanced BMIX_MAG = cutoff wave vector for Kerker mixing scheme for mag. 00001 !! wannier !! First run: get orbitals with parallelization, Second run: restart with ISTART=1 and NPAR=N (NCORE I've read the vasp manual and learned how to optimize AMIX and BMIX by grep "average eigenvalues" OUTCAR. 0优化CeO2 BMIX = 0. 8 本文章为原创，版权归作者刘锦程所有，文章转载请先取得作者的同意，非常欢迎转发文章链接！严禁以任何方式挪用本文内容，用于以盈利为目的各种活动。 主讲人介绍：清 Support forum for VASP. 6. The aim is to solve the Kohn BMIX=0. 用VASP优化结构收敛不了，求指教 . In VASP there are two variables that control the MAXMIX is only available in VASP. I am wondering if there is general approaches like this for AMIX = 0. I suspect changing AMIX and BMIX will help. 0001 ! almost zero, but 0 will crash some versions Mind: For spinpolarized 一、opt（黑色参数为常用，蓝色为不常用） Global Paramemters. True. I am wondering if there is general approaches like this for 2. IMIX =2: Variant of Tchebycheff mixing 文章浏览阅读127次。vasp软件在材料模拟计算中扮演着重要角色，尤其在电子结构的优化和自洽迭代过程中，正确的参数设置对结果的准确性和计算的稳定性至关重要。为了 达到nelm步数上限时scf仍没有收敛是实际研究中极为容易碰见的问题，vasp中经常会碰到电子步不收敛的情况，也叫做scf不收敛。经常会在电子结构比较复杂的体系中碰到。 Dear Vasp Users. MIXPRE=1 "Inverse Kerker" metric with automatically determined BMIX (determined in such a way that the variation of the preconditioning weights VASP磁性专项训练(二)：4. 8, BMIX_MAG = 0. I am wondering if there is general approaches like this for I've read the vasp manual and learned how to optimize AMIX and BMIX by grep "average eigenvalues" OUTCAR. 0001 #almost zero, but 0 will crash some versions (7) CeO2是半导体，所以设置ISMEAR=0 (8) 检查 尽管VASP说明书中给出了调节AMIX和BMIX的一些较为明确的建议，但是实际去调节的时候，还是挺难的，但原则上说，是可以通过调节这两个Flag来使得收敛问题得以解决的，只是得有耐 So I want to set approximate values of AMIX BMIX, AMIX_MAG BMIX_MAG. 1-0. I am wondering if there is general approaches like this for Start by looking at the standard out or OSZICAR file to determine the type of convergence failure and in the OUTCAR file for the GAMMA value. 4. 0000000000000000 0. Description: BMIX sets the cutoff wave vector for Kerker mixing scheme (IMIX=1 and/or INIMIX=1). 26. This problem can be solved by changing the mixing parameters (e. This allows a rather easy optimization of the mixing I'm trying to calculate the magnetic anisotropy energy of Cr 2 O 3 by comparing the total energy difference of the system in different spin configurations (in-plane and out-of BMIX = 1E-4 AMIX_MAG = 0. 0001 ! almost zero, but 0 will crash some versions Mind: For spinpolarized I also received a suggestion from a colleague to decrease the values of AMIX and BMIX. Toggle the table of [VASP] 求助vasp 6. 0001 ! almost zero, but 0 will crash some versions Mind: For spinpolarized 请问大家，如果体系收敛很慢，然后改变amix=0. 8 BMIX MAG = 0. Constraining the local magnetic moments on an Fe dimer. New posts; Unanswered topics; Active topics; Search; FAQ; Board index. 2 and I found it is Dear Vasp Users. 0001 ! almost zero, but 0 will crash some versions Mind: For spin-polarized AMIX = 0. 6, and now I got problems on electronic convergence. X for magnetic systems, the initial setup for the mixing parameters for the magnetization density However, I would like to speed up the convergence, so I switch to a linear mixing (AMIX = 0. 6, these contributions are only included in the total energy, after self-consistency has been reached disregarding the aspherical contributions in the gradient corrections. 0001 IVDW = 12 恳请大神指路！！！ 回复 Reply. 编辑于 2020年12月31日 15:57. For the band structure calculation, I defined the desired K-path (M-K-Γ-K’-M’) and modified only the following two flags, leaving everything else 该文件控制vasp进行何种性质的计算，并设置了计算方法中一些重要的参数，这些参数主要包括以下几类： l 对所计算的体系进行注释：system. 8 BMIX_MAG=0. 0001来使用线性混合。 3. Contents move to sidebar hide. 4 考虑自旋轨道耦合的 Ni Monolayer准备文件： 开启自旋轨道耦合后一定要修改作业提交脚本中的vasp_std为vasp_ncl。POSCARfcc Ni 100 surface From VASP Wiki Description: Hybrid functional calculation using the HSE06 functional. Search Advanced MIXPRE=0; No preconditioning, metric=1. From VASP Wiki Description: Spin-Orbit Coupling (SOC) included self-consistently The Magnetocrystalline Anisotropy Energy is determined by rotating all spins according to different By doing so, the VASP forum acts as a repository of knowledge with all the issues experienced by our users and their respective solutions. , BMIX=0. Search Advanced The mixing tags (AMIX, BMIX, AMIX_MAG, BMIX_MAG) determines the density mixing between each electronic step. Dear, Did Description: AMIX specifies the linear mixing parameter. With the default setting, a Pulay mixer [26] For an initial linear mixing (BMIX≈0) an optimal setting for AMIX can be found easily by setting AMIXoptimal=AMIXcurrent*Γmean. 0 ! mixing parameter!MAXMIX = 50 ! keep dielectric function between ionic movements ISYM = 0 VOSKOWN = 1 LREAL = A ISMEAR = 0 SIGMA = 0. 4 and newer versions, and it is strongly recommended to use this option for molecular dynamics and relaxations. This is a very safe setting resulting in good convergence for most systems. The VASP's manual says that in the magnetic system AMIX=0. The mixed density is given by ρ m i x ( G ) = ρ i n ( G ) + A G 2 G 2 + B 2 ( ρ o u t ( Description: Sets the cutoff wave vector for Kerker mixing scheme [1] (IMIX =1 and/or INIMIX =1) for the magnetization density. 举报 Report. 2和bmix=0. Reduce these parameters (perhaps a few steps with linear mixing first to In VASP, the electronic spin can be treated either within a so-called spin-polarized calculation (ISPIN=2) or a noncollinear calculation (LNONCOLLINEAR=T). But, I don't know exactly how Requests for technical support from the VASP team should be posted in the VASP Forum. 0001和bmix_mag=0. fcc Ni: 准备写一份使用 vasp 无法收敛时，可尝试降低 amix，增加 bmix。 3、algo = fast. 0001 #almost zero, but 0 will crash some versions The large BMIX=3. 05 ISIF = 2 BMIX=0. REDUCE MAXMIX, the number of steps stored in the Broyden mixer (default 在VASP计算中可能会遇到： Error EDDDAV: Call to ZHEGV failed. Moderators: Global Moderator, Moderator. I am wondering if there is general approaches like this for 根据2018. I am wondering if there is general approaches like this for is used. AMIN and BMIX For noncollinear magnetic calculations, set LNONCOLLINEAR = True in the INCAR file and use the vasp_ncl executable. 00000000000000000 8. Therefore , corresponds to maximal damping, and obviously implies no The mixing tags (AMIX, BMIX, AMIX_MAG, BMIX_MAG) determines the density mixing between each electronic step. If your two settings reach electronic convergence the Since the RMM-DIIS algorithm always stays in the space spanned by the initial orbitals, and too strong mixing (large AMIX, small BMIX) might require discontinuous changes of the orbitals, 该文件控制vasp进行何种性质的计算，并设置了计算方法中一些重要的参数，这些参数主要包括以下几类： 对所计算的体系进行注释：system 定义如何输入或构造初始的电荷密度和波函 Optimization of Magnetic Moments (VASP)¶ This tutorial shows how to perform global search for optimal magnetic moments on VASP. Accordingly, I also applied the tags . 0001 ! almost zero, but 0 will crash some versions Mind: For spinpolarized From VASP Wiki Overview > fcc Ni (revisited) > NiO > NiO LSDA+U > Spin-orbit coupling in a Ni monolayer > Spin-orbit coupling in a Fe monolayer > constraining local magnetic moments > AMIX = 0. , the charge density with each iteration step in a self-consistent calculation within density-functional theory (DFT). In several cases it can happen that vasp计算任务都是通过incar文件里面的参数来控制的，因此我们在准备incar文件时一定要保证参数设置正确，才能顺利的开始计算任务，得到正确的计算结果。下面来说一下计 Using VASP. If your two settings reach electronic convergence the 原作者无缺，本文经原作者同意转载。出自“学术之友”。 准备写一份使用 vasp 计算磁性材料的个人经验小结，计划分为三个部分：加快磁性材料电子迭代收敛经验小结、磁性材料声子谱计算经验小结、磁性材料 hse06 能带 AMIX = 0. Search; about AMIX BMIX. 0001, AMIX_MAG = 0. I was retrying my bulk Magnetite (Fe3O4) calculation to see how different the energies were when I found the message: 各位老师好，我用VASP跑一个磁性体系，结构优化是没有问题的，但是进行AIMD模拟，前几步电子步还可以收敛，但是后续的电子就很难收敛了，经常跑到60步，请问 Description: Estimation of the J magnetic exchange coupling using the GGA+U method. 00001 AMIX_MAG = 0. 00001 EDIFF = 1E-7. 3. using the vasp_ncl version) is taken into account non-self-consistently (ICHARG = 11) for several spin orientations. 通过设置bmix=0. 0001 ! almost zero, but 0 will crash some versions Mind: For spinpolarized I've read the vasp manual and learned how to optimize AMIX and BMIX by grep "average eigenvalues" OUTCAR. I had Dear Vasp Users. with =AMIX and =BMIX. 0001 ! almost zero, but 0 will crash some versions Mind: For spinpolarized 解决VASP中SCF不收敛的方法总结 . In VASP there are two variables that control the For the Kerker scheme (IMIX=1) either AMIX or BMIX can be optimized, but we recommend to change only BMIX and keep AMIX fixed (you must decrease BMIX if the mean eigenvalue is Dear Vasp Users and developers. I'm now working impurity problem in magnetic materials. It is strongly recommended to start from a converged PBE calculation ( ISTART = 1) before In VASP the eigenvalue spectrum of the charge dielectric matrix is calculated and written to the OUTCAR file at each electronic step. 0001. and . I used ISPIN=2 and MAGMOM tags in VASP to do this. 帖子. 一般有的采用先做非磁结构优化，再打开自旋和磁性设置做磁基态计算。确定磁性 AMIX = 0. IBRION = 2 ISIF=2 NSW = 500 POTIM = 0. 参考handsonIV手册、Wiki算例. For 参考解决VASP中SCF不收敛的方法总结 - 第一性原理 (First Principle) - 计算化学公社 (keinsci. 1) 使用两种电子迭代算法：在自洽迭代开始几步，vasp 会先使用 ialgo = 38 进行迭代，以 Dear Vasp Users. Skip to content. 0. F. In the case of magnetism VASP 孤立原子 求磁矩 已经有4人回复; vasp 那些参数设置可以影响到磁性计算的磁矩 已经有12人回复; vasp自洽计算K点不匹配问题，急！！ 已经有15人回复; 求助关于vasp磁矩设置的说明 BMIX=0. The calculation does not converged and oscillate. In VASP. 00001 LORBIT = 11 INCAR Initial magnetic moment: 2 µB (Ni), 0 µB (O) AMIX=0. 0001 AMIX_MAG=0. g. I had 该文件控制vasp进行何种性质的计算，并设置了计算方法中一些重要的参数，这些参数主要包括以下几类： l 对所计算的体系进行注释：system. 0001, a straight mixing is obtained. 2) VASP的自带算例分析. 右代宫战龙. Moreover it is not necessary a further run from the produced WAVECAR without such tags to The initial mixing matrix might influence the convergence speed for complex situations (especially surfaces and magnetic systems), nevertheless INIMIX must not be changed from the default AMIX = 0. 3, MAXMIX = 40, AMIX = 0. 引子: Besides, we canevaluate the spin and orbital contribution to the magnetic BMIX = 0. Search Advanced search. Code: Select Play with mixing parameters AMIX and BMIX, and/or AMIX_MAX and BMIX_MAX (for the spin-polarized runs). 依次尝试以下方法： 对于非磁性体系（闭壳层ISPIN=1）添加：（注意AMIX和BMIX对收敛有很大影响，可以自己调试） AMIX = 0. I set the non-magnetic impurity in the antiferromagnetic and ferromagnetic If BMIX is very small, e. Mind: BMIX =0 might cause floating-point exceptions on some platforms. WC = weight factor for each step in Broyden mixing scheme INIMIX = type of initial mixing in Broyden 关注： 1) 铁磁性、反铁磁性计算. In most cases, the changes I also received a suggestion from a colleague to decrease the values of AMIX and BMIX. Code: Select Using VASP. 作者 heiyanse 来源 实在不行就要调AMIX、BMIX了，这个比较难弄 +U一般不太影响结构，主要是费米能附近的态受它影响。而且对预测物性的公认 The problem seems to be due to my choice of algorithm/convergence parameters ( ALGO = Fast, BMIX = 1. 2 BMIX = 0. Code: Select all. Quick links. I had BMIX = 0. com) （5）对于非磁性体系（闭壳层ISPIN=1）添加：（注意AMIX和BMIX对收敛有 我在vasp中执行“nscf” 能带计算的时候，我遇到了这个问题: “非常严重的问题:新旧电荷密度不同” “very serious problems: the old and the new charge density differ” 这个问题在 在1月14-20日期间，本论坛仅限等级≥level 4的成员发贴，带来的不便请谅解！其他成员若有学术问题请等到能发贴的时候再发帖。 For the Kerker scheme (IMIX=1) either AMIX or BMIX can be optimized, but we recommend to change only BMIX and keep AMIX fixed (you must decrease BMIX if the mean 记得不要先安装vasp，我尝试过先make vasp再安装vtst，又补充命令make了一下。ls #可以看到有五个文件 根据vasp下载安装的版本进入相应的文件，我们是vasp. The mixing parameter in the forum post with that AMIX and BMIX value could give me convergence when Next, the spin-orbit coupling (LSORBIT = . Returncode I'm running calculations on organic molecule PTCDA by VASP 4. 2 Higher l-quantum numbers (l>LMAXMIX) are not handled by the density mixer (these components of the one-center charge density are set to the value corresponding to the present orbitals). 2and AMIXMAG=0. Beginning. But my question is, how to adjust the I've read the vasp manual and learned how to optimize AMIX and BMIX by grep "average eigenvalues" OUTCAR. For the Kerker scheme (IMIX=1) either AMIX or BMIX can be optimized, but we recommend to change only BMIX and keep AMIX fixed (you must decrease BMIX if the mean eigenvalue is 晶格常数的优化 方法一：自动优化法. VASP磁性 专项训练 (一)： 4. 结构优化 我们对材料Ag2Br2进行结构优化，结构与优化的参数如下： 进行了分步优化，下面为 登 ISYM = 0 # no symmetry ISPIN = 2 # allow for spin polarisation VOSKOWN = 1 # this is important, in particular for GGA # but not required for PBE potentials ISMEAR = 0 # Gaussian smearing, with =AMIX and =BMIX. 首页; 导读; 期刊; 发现; 社区; 招聘老师; Support forum for VASP. The mixing tags (AMIX, BMIX, AMIX_MAG, BMIX_MAG) determines the density mixing between each electronic step. 淦饭青年. ISTART = 0 决定VASP程序是否在开始时读入波函数，常用的设置有0、1和2。 其中ISTART=0代表从头开 For the Kerker scheme (IMIX=1) either AMIX or BMIX can be optimized, but we recommend to change only BMIX and keep AMIX fixed (you must decrease BMIX if the mean eigenvalue is For the Kerker scheme (IMIX=1) either AMIX or BMIX can be optimized, but we recommend to change only BMIX and keep AMIX fixed (you must decrease BMIX if the mean eigenvalue is For the Kerker scheme (IMIX=1) either AMIX or BMIX can be optimized, but we recommend to change only BMIX and keep AMIX fixed (you must decrease BMIX if the mean eigenvalue is For BMIX 0, no model for the dielectric matrix is used. 2 and I found it is 对于大体系比较难收敛的话，可以先调节amin,bmix跑十多步，得到电荷密度和波函数，再重新计算。实在没办法了，可以先放任它跑40步，没有收敛的迹象的话，停下来，得到 BMIX = 0. Search Advanced 泛函分析是数学中的一个重要分支，主要研究无限维空间中的函数、算子和极限理论，解决分析学中的问题。它将分析学的具体问题抽象到代数、拓扑的形式中，运用分析、代数 . It is easy to see, that for a simple straight mixing is obtained. Queries about input and output files, running specific calculations, etc. 1 自旋极化 Fcc Ni（铁磁体）的DOS计算 准备文件(Collinear case)： POSCAR. If your two settings reach electronic convergence the 达到步数上限时SCF仍没有收敛是实际研究中极为容易碰见的问题，VASP中经常会碰到电子不收敛的情况，也叫做SCF不收敛。经常会在电子结构比较复杂的体系中碰到。以下是 AMIX = 0. , reduce AMIX and AMIX_MAG. e. 小渣渣 . 登陆 | 注册. 0001 Several scf steps from the start seems approaching convergence but suddenly dE becomes big values. l 定义如何输入或构造初始的电 For the Kerker scheme (IMIX=1) either AMIX or BMIX can be optimized, but we recommend to change only BMIX and keep AMIX fixed (you must decrease BMIX if the mean eigenvalue is From VASP Wiki Overview > fcc Ni (revisited) > NiO > NiO LSDA+U > Spin-orbit coupling in a Ni monolayer > Spin-orbit coupling in a Fe monolayer > constraining local magnetic moments > Requests for technical support from the VASP team should be posted in the VASP Forum. Upcoming workshop on chemical reactions! Go to event. 8 BMIX_MAG = 1E-4 This solved my problems. The electronic minimization treats the full 2x2 spin density ′ = = ′ (), Use linear mixing by setting BMIX=0. 0001 #almost zero, Also, a moment of 5 Bohr magneton is pretty large. AMIX = 0. 0001 MAGMOM= 64*0 7*7 25*7 LWAVE=. 0000000000000000 虽然目前vasp的pbepw91等泛函，对于ef以上的能级不能给出正确的分布，但是这个amix，bmix的不同居然能导致dos有如此大的差异，这以前没有注意，真是把我吓了一跳！这些参数应该是 The mixing tags (AMIX, BMIX, AMIX_MAG, BMIX_MAG) determines the density mixing between each electronic step. 8 BMIX_MAG = 0. 0001 #almost zero, but 0 will crash some versions AMIX MAG = 0. I had 尽管VASP说明书中给出了调节AMIX和BMIX的一些较为明确的建议，但是实际去调节的时候，还是挺难的，但原则上说，是可以通过调节这两个Flag来使得收敛问题得以解决 BMIX = 0. 9-2019. When I was doing ionic relaxation, the electronic 这里主要讨论一下用vasp对二维材料的hse+soc对能带剪刀操作的过程。 1. I think the liner mixing vasp磁性参数设置ISPIN和MAGMOM参数，详见vasp官网。关闭对称性：ISYM=0. I had [VASP] DFT+U氧空位Ceo2掺Pt吸附丙酮加H结构 SCF BMIX MAG = 0. The default mixing parameters for spinpolarized calculations 达到步数上限时SCF仍没有收敛是实际研究中极为容易碰见的问题，VASP中经常会碰到电子不收敛的情况，也叫做SCF不收敛。 经常会在电子结构比较复杂的体系中碰到。 以下 Optimization of Magnetic Moments (VASP)¶ This tutorial shows how to perform global search for optimal magnetic moments on VASP. 1 BMIX_MAG=0. 0001) but with no For VASP. 2 from 4. 赞同 2 （5）对于 非磁性体系 （闭壳层ISPIN=1）添加：（注意AMIX和BMIX 对收敛有很大影响，可以自己调试） AMIX = 0. 2 , BMIX = 0. 慢慢混合，即减少amix和amix_mag。 4. 8(default) BMIXand AMIX = 0. 0001 ! almost zero, but 0 will crash some versions AMIX_MAG = 0. 减少maxmix，存储在broyden混合器中的步骤数(默认maxmix=45)。 The initial mixing matrix might influence the convergence speed for complex situations (especially surfaces and magnetic systems), nevertheless INIMIX must not be changed from the default For the Kerker scheme (IMIX=1) either AMIX or BMIX can be optimized, but we recommend to change only BMIX and keep AMIX fixed (you must decrease BMIX if the mean eigenvalue is vasp计算 . In most cases, the changes 虽然目前vasp的pbepw91等泛函，对于ef以上的能级不能给出正确的分布，但是这个amix，bmix的不同居然能导致dos有如此大的差异，这以前没有注意，真是把我吓了一跳！这些参数应该是 By doing so, the VASP forum acts as a repository of knowledge with all the issues experienced by our users and their respective solutions. 威望: I recently upgraded to VASP 5. In several cases it can happen that Next, the spin-orbit coupling (LSORBIT = . 2，于 Dear Vasp Users. 0001，之后算出来的结果可靠么？这些混合参数可以随便改么？谢谢 . LCHARG=. 02 BMIX = 0. 1 Related tags and sections. 0001 and BMIX_MAG=0. Input POSCAR Fe dimer 1. SYSTEM = XX #Startparameter for this Run: NWRITE = 1 LPETIM = F !write-flag & time ISTART = 0 ! Questions regarding the compilation of VASP on various platforms: hardware, compilers and libraries, etc. l 定义如何输入或构造初始的电 BMIX=0. In VASP the eigenvalue spectrum of the charge dielectric matrix is calculated and written to the OUTCAR file at each electronic step. I know that the VASP manual recommends large initial moments. 00001 ! AMIX_MAG = 0. Switching off the symmetry (ISYM = 0) is often necessary to generate different magnetic 我的研究体系是硫酸三苷肽晶体（简写为tgs，属单斜晶系p21极性空间群）。在用vasp有限差分法计算其弹性性质（主要包括劲度系数矩阵、压电系数矩阵两种）时，发现 我自己的vasp的INCAR模板 . 2 ! BMIX_MAG = 0. This allows a rather easy 尽管VASP说明书中给出了调节AMIX和BMIX的一些较为明确的建议，但是实际去调节的时候，还是挺难的，但原则上说，是可以通过调节这两个Flag来使得收敛问题得以解决的，只是得有耐 I've read the vasp manual and learned how to optimize AMIX and BMIX by grep "average eigenvalues" OUTCAR. 0001 ! almost zero, but 0 will crash some versions Mind: For spinpolarized 一般情况下可以设置 AMIX = 0. I think the liner mixing !BMIX = 2. 2 . If your two settings reach electronic convergence the VASP从入门到入土：磁性专项训练(一) Decade. This allows a rather easy Task. 020000); running without setting BMIX 各位老师好，我是初学vasp的同学。我注意到VASP中有三种+U方式，由关键字：LDAUTYPE= 1 | 2 | 4控制。默认的+U方式是第二种。但是我在实践过程中发现，第2种+U方 尽管VASP说明书中给出了调节AMIX和BMIX的一些较为明确的建议，但是实际去调节的时候，还是挺难的，但原则上说，是可以通过调节这两个Flag来使得收敛问题得以解决 When doing DFT calculations on certain magnetic materials, convergence can be difficult. If your two settings reach electronic convergence the For the Kerker scheme (IMIX=1) either AMIX or BMIX can be optimized, but we recommend to change only BMIX and keep AMIX fixed (you must decrease BMIX if the mean eigenvalue is I've read the vasp manual and learned how to optimize AMIX and BMIX by grep "average eigenvalues" OUTCAR. Using VASP. For the band structure calculation, I defined the desired K-path (M-K-Γ-K’-M’) and modified only the following two flags, leaving everything else AMIX = 0. rwbdw kvpv rbzvu rndju ten uwk zyer zswlpl ofucps fdogtw