VASP自旋轨道耦合计算错误汇总(4)

2)set ADDGRID=.True.in INCAR(only for vasp releases发布管理、释放、豁免4.4.5and newer)

对策：grep ADDGRID OUTCAR空

grep IBRION OUTCAR

IBRION=2ionic relax:0-MD1-quasi-New2-CG

设置ADDGRID=.True.In INCAR

设置IBRION=1in INCAR

错误：

internal ERROR RSPHER:running out of buffer00

1310

nonlr.F:Out of buffer RSPHER

得到的CONTCAR是空的！

结构优化出现错误：

Internal内部的、内在的ERROR RSPHER:running out of buffer缓冲00

1310

nonlr.F:Out of buffer RSPHER

解决：将NPAR=1修改成4（或者2），问题得以解决。

分两步（scf非磁线性计算，bands读取CHGCAR、WAVECAR做非线性自旋轨道耦合计算），能带计算出错：ERROR:while reading WAVECAR,plane wave coefficients系数changed5728628837

Solution:You have to continue with the converged收敛CHGCAR,because most probably,you will increase增加/change改变the k-mesh to get a denser密集的、浓厚的k-grid to calculate the DOS accurately.Then,WAVECAR will not be read correctly because the wavefunction-coefficients波函数-系数are stored存储k-point wise明智的concerning涉及the READ error of CHGCAR:please check whether the FFT meshes have changed.please make sure that

1)the CHGCAR really is in the working directory目录at runtime运行时间

2)the fft meshes of CHGCAR are compatible兼容的

The main points is in this sentence"plane wave coefficients changed",I think the ISMEAR you used in scf and noscf process is different,therefore,the plane wave coefficients changed in these two process is not identical完全相同的.You can find the values of NGXF,NGYF and NGZF in the CHGCAR or OUTCAR of the scf,and then add these three parameters in the INCAR of the nonscf.OK,the problem is resolved.

在静态计算的CHGCAR或者OUTCAR中找到NGXF,NGYF和NGZF，将这些参数加到非静态计算的INCAR中：grep NGXF OUTCAR

dimension x,y,z NGXF=64NGYF=64NGZF=840

support grid NGXF=64NGYF=64NGZF=840

NGXF,Y,Z is equivalent to a cutoff of25.43,25.43,25.05a.u.

对策：在能带计算INCAR中加入NGXF=64NGYF=64NGZF=840

修改之后，bands中出现错误：

ERROR:non collinear calculations require that VASP is compiled without the flag-DNGXhalf and-DNGZhalf

解决：待解决!

网上经验：

non collinear calculations require that VASP is compiled without the flag-DNGXhalf and-DNGZhalf.

一、请加入SOC

1）INCAR中加入

LNONCOLLINEAR=.True.

LSORBIT=.True.

LORBMOM=.True.

ISYM=-1（？不对，ISYM取值0,1,2,3）

【SAXIS=自旋轴方向；MAGMOM=每个原子的初始磁矩值】

2)不要忘记

to include SOC,please

1)add the following lines to INCAR

LNONCOLLINEAR=.True.

LSORBIT=.True.

SAXIS=#please give the spin quantization axis here,like001for the z-axis)

MAGMOM=#please give a triplet of numbers for each atom here,and please have a look at the manual(chapter non-collinear calculations and spin-orbit tag)on how the direction of the magnetic moments has to be defined with respect to the spin-quantization axis)

LORBMOM=.True.

ISYM=-1

2）不要忘记如果你用的vasp不包含任何预编译程序命令-DNGXhalf,-DNGZhalf,-DwNGXhalf,-DwNGZhalf，你必须重新编译vasp，因为这些参数通常对于非线性磁性计算是必要的，在DOSCAR中的第二块数据包含了E和4列s,p,d，如下：rho,m_x,m_y,m_z，

2)don't forget that you may have to re-compile vasp without any of the precompiler(CPP)flags set:-DNGXhalf,-DNGZhalf, -DwNGXhalf,-DwNGZhalf,as necessary for non-collinear runs in general for non-collinear magnetism,the second block of data in DOSCAR contains E,and4columns for each,s,p,d,giving:

rho,m_x,m_y,m_z

with m....magnetisation，it makes absolutely NO SENSE to set ISPIN=2(up and down)for non-clollinear runs,therfore this tag is ignored when it s read from INCAR.

Symbol Description

ΓCenter of the Brillouin zone

Simple cube

M Center of an edge

R Corner point

X Center of a face

Face-centered cubic

K Middle of an edge joining two hexagonal faces

L Center of a hexagonal face

U Middle of an edge joining a hexagonal and a square face

W Corner point

X Center of a square face

Body-centered cubic

H Corner point joining four edges

N Center of a face

P Corner point joining three edges

Hexagonal

A Center of a hexagonal face

H Corner point

K Middle of an edge joining two rectangular faces

L Middle of an edge joining a hexagonal and a rectangular face

M Center of a rectangular face

1)it does not look to me as if the magnetic convergence is particularly bad.(please dont compare the moments stemming from

the augmentation to the total moments).

have you decreased AMIX,BMIX,AMIX_MAG and BMIX_MAG for this run?

2)the mixing parameters must not have any influence on the converged total energies.

3)if your system has a magnetic moment,you have to set ISPIN.

unless you set LNONCOLLINEAR explicitely,collinear magnetism is assumed by default,there is nothing to be specified in extra(except from starting with FM or AFM configuration by choosing the MAGMOMs accordingly)

4)please in any case check if the convergence of ALL ionic steps is bad.(consider that it may be possible that you relaxed into an unreasonable geometry which does not converge electronically).

without knowing further details,I would recommend to try the following:

please keep the low mixing parameters check if the k-mesh is converged try if a different BZ-integration(ISMEAR=1)and slightly larger smearing(SIGMA)helps set LMAXMIX=6if your system contains d-elements

ISYM-tag and SYMPREC-tag

ISYM=0|1|2|3

Default1

switch symmetry on(1,2or3)or off(0).

For ISYM=2a more efficient,memory conserving symmetrisation of the charge density is used.This reduces memory requirements in particular for the parallel version.ISYM=2is the default if PAW data sets are used.

ISYM=1is the default if VASP runs …… 此处隐藏：5374字，全部文档内容请下载后查看。喜欢就下载吧 ……