标题: CP-VASP进行体系的结构优化的报错问题 [打印本页] 作者Author: 难上加难. 时间: 4 hour ago 标题: CP-VASP进行体系的结构优化的报错问题 各位老师同学们！我目前在学习liuyuanyue老师恒电势cp-vasp的使用，在进行某恒电势下体系的结构优化时出现了如下两个报错，上网查资料都没有找到原因，希望有这方面研究的老师同学指点一下，感谢！
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看日志提示我猜测这个报错会不会是编译cp-vasp的过程中有差错造成的，而不是我本身的INCAR设置问题？
②第二个报错是在计算完成后的vasp.err文件中出现xml error: not all tags are closed in the xml file，这个是什么意思呢，但是在OUTCAR文件中却显示reached required accuracy ，针对这一报错，是否不用在意，因为显示已经收敛。
如下附上我的INCAR文件：
ISTART = 0 (Read existing wavefunction, if there)
ICHARG= 2
ISPIN = 2 (Non-Spin polarised DFT)
PREC = Normal
IVDW=11
ALGO=N
NELM=200
EDIFF=1E-5
ENCUT = 520 (Cut-off energy for plane wave basis set, in eV)
LWAVE = .FALSE. (Write WAVECAR or not)
LCHARG = .FALSE. (Write CHGCAR or not)
Lattice Relaxation
NSW = 500 (number of ionic steps)
ISMEAR = 0 (gaussian smearing method )
SIGMA = 0.05 (please check the width of the smearing)
IBRION = 2 (Algorithm: 0-MD, 1-Quasi-New, 2-CG)
ISIF = 2 (optimize atomic coordinates and lattice parameters)
EDIFFG = -0.05 (Ionic convergence, eV/A)
#CP-VASP
LCEP=.T.
NESCHEME=2
NEADJUST=5
TARGETMU= -4.3 #For the Standard Hydrogen electrode (SHE),-4.6–eU
FERMICONVERGE=0.01
#VASPsol++ Solvent Model - This corresponds to water
LSOL = .TRUE.
ISOL = 2
C_MOLAR = 1.0
R_ION = 4.0