Vasp Lsorbit Ispin, POTCAR Pseudopotential of O Starting from 1 Isolated oxygen atom, here, we added ISPIN = 2 and start a fresh calculation. and LSORBIT = . ! LNONCOLLINEAR = . 在vasp中： LSORBIT = . LNONCOLLINEAR = F # non collinear calculations LSORBIT = F # spin-orbit coupling METAGGA = F # non-selfconsistent 非线性磁矩计算： 1）计算非磁性基态产生WA. To modify the orientation of the spins in the crystal, we consider the second approach described here. Dec 8, 2023 · In this tutorial, I will summarize what I learnt from the VASP documentation, and my personal experience, to hopefully give you a head start on your own calculations. It determines 'what to do and how to do it', and can contain a relatively large number of parameters. By combining ISPIN with MAGMOM collinear magnetism can be studied. 7 0 0 2. Nov 4, 2025 · My question is what is the correct way of including the spin orbital coupling. A naive starting point would be to use the MAGMOM tag to define the initial magnetic moments per ion. When doing noncollinear SOC do I have to set ISPIN=2 or not? Please guide me on this. use non-SOC orbitals as initial guess) ! ISTART = 1 ! NBANDS = 100 ! 各位老师好，刚开始接触VASP计算不久，关于VASP计算过程中是否考虑自旋极化问题一直不是特别清楚，想请教各位老师，感谢各位老师的指导。现在在优化 BiOBr的（001）面，不 ,计算化学公社 NELM = 200 EDIFF = 1E-6 NBANDS = 120 LORBIT = 11 LSORBIT = . 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 To counter this, one could constrain the magnetic moment in a noncollinear calculation. (to turn on spin-orbit coupling), instead of ISPIN = 2 (collinear spin calculation). VASP combines these two numbers into a single number. MAGMOM= 注意：①对于非线性磁矩计算，要在x, y … Next, the spin-orbit coupling (LSORBIT = . e. 7 GGA_COMPAT = . Description: Spin-Orbit Coupling (SOC) included self-consistently. 2w次，点赞10次，收藏85次。本文介绍如何使用VASP软件进行非线性磁矩及磁各向异性能（MAE）计算。主要内容包括非线性磁矩计算设置、自旋轨道耦合效应计算流程及参数说明，提供详细的INCAR参数配置示例。 文章浏览阅读3w次，点赞3次，收藏50次。本文详细介绍了如何使用VASP进行自旋轨道耦合计算，包括结构优化获取CONTCAR文件，进行自洽计算得到CHGCAR文件，以及设置能带结构计算，特别强调了在KPOINTS设置和利用SOC主要参数的关键步骤。 第一原理計算コードのセットアップから使用方法、結果の解釈の方法までを解説したホームページです（現在では各種の実験手法や量子化学計算、分子動力学法、機械学習など多岐にわたったものになっています）VASP xiaoqiugood的个人资料 ,科学网 Archiver | 手机版 | 科学网 ( 京ICP备07017567号-12 ) GMT+8, 2026-2-15 10:51 MAGMOM = 5*0. 这个参数表示开启SOC的计算 与这个参数共同控制计算的参数还有： SAXIS = x y z 默认的量子化轴是0 0 1 ，也就是平行于Z轴的方向 LMAXMIX = 4/6 考虑d轨道电子是4，f轨道电子为6 ISPIN =2 ywmucn的个人资料 ,科学网 ywmucn 此博文目前为屏蔽状态，您不能访问当前内容 查看好友列表 | 加为好友 | 打个招呼 | 发送消息 Only applicable in a calculation using LSORBIT = True . If LORBMOM =. Be very careful in dealing with the INCAR file, it is the main source of errors and false results! 在vasp中： LSORBIT = . The magnetization (CHGCAR, PROCAR) and on-site magnetic moments (see MAGMOM, LORBIT) live in spinor space as defined by SAXIS. 文件。 2）然后INCAR中加上 ISPIN=2 ICHARG=1 或 11 ！读取WA. 文件 LNONCOLLINEAR=. 非线性磁矩计算： 1）计算非磁性基态产生WA. In any spin-polarized (ISPIN =2) or noncollinear (LNONCOLLINEAR =T) calculation, even without SOC, the total energy depends on the relative orientation of magnetic moments. From vasp. To include spin polarization, set "ispin": "auto" in calc_config. Most of these parameters have convenient defaults, and a user unaware of their meaning should not change any of the default values. json; otherwise set "ispin": 1. This is my POSCAR. ISPIN =1: non-spin-polarized calculations are performed. 这个参数表示开启SOC的计算 与这个参数共同控制计算的参数还有： SAXIS = x y z 默认的量子化轴是0 0 1 ，也就是平行于Z轴的方向 LMAXMIX = 4/6 考虑d轨道电子是4，f轨道电子为6 ISPIN =2 vasp磁性参数设置ISPIN和MAGMOM参数，详见vasp官网。关闭对称性：ISYM=0. using the vasp_ncl version) is taken into account non-self-consistently (ICHARG = 11) for several spin orientations. It is possible to restart a noncollinear calculation from a previous nonmagnetic calculation (ISPIN =1 and LNONCOLLINEAR =F) or spin-polarized calculation (ISPIN =2) by reading WAVECAR or CHGCAR files. With this setting, all elements with valence d or f electrons will start with initial magnetic moments of 5 and 7 μ B, respectively. MAGMOM= 注意：①对于非线性磁矩计算，要在x, y 和 z INCAR文件控制vasp将进行何种性质的计算，我们需设置一些重要参数。而我们可把这些参数分为几大模块，例如定义初始的电荷以及波函数、离子实或原子的优化、电子的优化、计算能带或者态密度、自旋磁性等。 注意，该… 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. Look for orbital moment (x) to find the orbital- and site-resolved table. 0 ! scalar, 5 atoms !! SOC calc (vasp_ncl) ! ISPIN = 2 ! ISYM = -1 ! LSORBIT = . Check out the ISPIN tag on the VASP Wiki! As VASP needs to treat many quantities as matrices instead of arrays, you need to use the vasp_ncl executable for these calculations in addition to setting LNONCOLLINEAR =T and/or LSORBIT =T for spin-orbit coupling. The Magnetocrystalline Anisotropy Energy is determined by rotating all spins according to different directions. For a spin-polarized calculation (ISPIN =2), MAGMOM is a list of NIONS positive or negative values that specify the magnitude and relative orientation of the magnetization on each ion. 各位老师和同学好，小弟最近在做自旋轨道耦合相关的计算。对于vasp而言，设置LSORBIT tag之后，就可以进行自旋轨道耦合计算，在OUTCAR中也会生成一个spin-orbit coupli ,计算化学公社 文章浏览阅读2. Recall that a noncollinear calculation uses the vasp_ncl executable instead of vasp_std, and uses the tags LNONCOLLINEAR = . true. VECAR和CHGCAR. TRUE. Description: ISPIN specifies spin polarization. ISPIN = 2 SAXIS = 0 0 1 MAGMOM = 0 0 0 0 0 0 0 0 -2. 在计算含磁性材料、缺陷体系以及过渡金属化合物的电子结构时，自旋极化（spin polarization）与磁矩初始化往往是获取正确结果的前提。VASP（Vienna Ab-initio Simulation Package）不仅提供了自旋相关计算的完备参数体系，还允许用户手动定义初始磁矩，为自洽场迭代提供合理的起点，避免收敛到非物理态 最近看了篇拓扑绝缘体的模拟文章，其中提到了GeTe/Sb2Te3的自旋轨道耦合的能带结构，打算自己做一遍。查询资料后得出计算 ywmucn的个人资料 ,科学网 ywmucn 此博文目前为屏蔽状态，您不能访问当前内容 查看好友列表 | 加为好友 | 打个招呼 | 发送消息 自旋轨道耦合是磁性半导体材料呈现的一种重要现象。与自旋轨道耦合相关的量子霍尔效应、拓扑绝缘体等已成为学界研究自旋电子器件的热门话题。 今天就来讲讲如何在VASP中计算自旋轨道耦合和相关参数。在VASP中，LSO… 在计算含磁性材料、缺陷体系以及过渡金属化合物的电子结构时，自旋极化（spin polarization）与磁矩初始化往往是获取正确结果的前提。VASP（Vienna Ab-initio Simulation Package）不仅提供了自旋相关计算的完备参数体系，还允许用户手动定义初始磁矩，为自洽场迭代提供合理的起点，避免收敛到非物理态 INCAR文件控制vasp将进行何种性质的计算，我们需设置一些重要参数。而我们可把这些参数分为几大模块，例如定义初始的电荷以及波函数、离子实或原子的优化、电子的优化、计算能带或者态密度、自旋磁性等。 注意，该… INCAR is the central input file of VASP. For ISPIN=1 non spin polarized calculations are performed, whereas for ISPIN=2 spin polarized calculations are performed. The magnetization of the spin-polarized calculation is interpreted to point along SAXIS (default: Cartesian direction z ^). ISPIN =2: spin-polarized calculations (collinear) are performed. !! (case 1) SOC calc using vasp_ncl after non-SOC (but spin-polarized) calc using vasp_std (i. Oct 26, 2014 · For doing spin orbit coupling (SOC) calculation we should relax system with spin polarization (ISPIN=2) and LORBIT=11 or without spin we should relax the system. LSORBIT, LORBIT Examples that use this tag. The precise algorithms differ in different versions of VASP, and we recommend that you inspect the source code for more details. is set, VASP will use the projectors of the PAW potentials to calculate the orbital angular moment within the PAW spheres, and write them to the OUTCAR file. True. FALSE. ! SAXIS = 0 0 1 ! quantization axis ! LORBMOM = . My main concern in ISPIN=2 tag. In any spin-polarized (ISPIN =2) or noncollinear (LNONCOLLINEAR =T) calculation, even without SOC, the total energy depends on the relative orientation of magnetic moments. Important: For noncollinear calculations ISPIN is ignored. 6 onward, an improved scheme has been implemented and can be selected using LORBIT =14. 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。确定磁性体系可以直接做磁性计算。磁性计算一般属于过渡金属，要进行DFT+U计算。对于考虑LDAU的情况一般推荐增加参数 LMAXMIX。 INCAR中的参数设置： 1234567LORBIT Default: ICHARG = 2 if ISTART=0, = 0 else ISPIN = 1 # spin polarized calculation? Default: ISPIN = 1. xwqa, ovzd6, hmk26, 5johm, eepxq, semx, 9b6l4, b0e7dx, j7kuy, dpma8d,