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标题: vasp计算未报错却直接停止OUTCAR中也无提示 [打印本页]

作者
Author: 凪白 时间: 2022-2-20 22:44
标题: vasp计算未报错却直接停止OUTCAR中也无提示
vasp计算未报错却直接停止。【设置EDIFF=1E5, EDIFFG=-0.05】（如图1）感觉不像算完的样子，烦请各位指导一下，感激不尽。
OUTCAR的最后几行如图2所示；

INCAR具体如下

ISTART =  0          (Read existing wavefunction; if there)
ISPIN =  2          (Spin polarised DFT)
ICHARG =  2       (Non-self-consistent: GGA/LDA band structures)
LREAL  = Auto       (Projection operators: automatic)
ENCUT  =  500       (Cut-off energy for plane wave basis set, in eV)
PREC =  A    (Precision level)
LWAVE  = .T.       (Write WAVECAR or not)
LCHARG = .T.       (Write CHGCAR or not)
ADDGRID= .TRUE.       (Increase grid; helps GGA convergence)
# LVTOT  = .TRUE.    (Write total electrostatic potential into LOCPOT or not)
# LVHAR  = .TRUE.    (Write ionic + Hartree electrostatic potential into LOCPOT or not)
# NELECT =          (No. of electrons: charged cells; be careful)
# LPLANE = .TRUE.    (Real space distribution; supercells)
NPAR = 4          (Max is no. nodes; don't set for hybrids)
#NCORE = 4
# NWRITE = 2          (Medium-level output)
# KPAR = 2          (Divides k-grid into separate groups)
# NGX = 500       (FFT grid mesh density for nice charge/potential plots)
# NGY = 500       (FFT grid mesh density for nice charge/potential plots)
# NGZ = 500       (FFT grid mesh density for nice charge/potential plots)

ISIF =  3          (Stress/relaxation: 2-Ions, 3-Shape/Ions/V, 4-Shape/Ions)
Electronic Relaxation
ISMEAR =  0          (Gaussian smearing; metals:1)
SIGMA  =  0.05       (Smearing value in eV; metals:0.2)
NELM =  150          (Max electronic SCF steps)
#NELMIN =  6          (Min electronic SCF steps)
EDIFF  =  1E-05       (SCF energy convergence; in eV)
# GGA  =  PS          (PBEsol exchange-correlation)

Ionic Relaxation
NSW = 150       (Max electronic SCF steps)
IBRION = 2          (Algorithm: 0-MD; 1-Quasi-New; 2-CG)
#POTIM = 0.1
#ISIF =  2          (Stress/relaxation: 2-Ions, 3-Shape/Ions/V, 4-Shape/Ions)
EDIFFG = -0.05       (Ionic convergence; eV/AA)
# ISM =  2          (Symmetry: 0=none; 2=GGA; 3=hybrids)
ALGO = N
#IVDW = 11
#LMAXMIX = 4
DFT+U Calculation
LDAU = .TRUE.       (Activate DFT+U)
LDATYPE=  2          (Dudarev; only U-J matters)
LDAUL  =  -1  2 -1       (Orbitals for each species)
LDAUU  =  0  4.7  0    (U for each species)
LDAUJ  =  0  0  0    (J for each species)
LMAXMIX=  4          (Mixing cut-off; 4-d, 6-f)

作者
Author: 静哥哥 时间: 2022-2-21 08:04
你好，可以参考我前面发的帖子，有可能是内存溢出。参考http://bbs.keinsci.com/thread-16082-1-1.html
帖子中，“安装mpi2015解决内存溢出”一节给出一个解决方法
感谢@wypkdhd老师

作者
Author: 凪白 时间: 2022-2-21 14:23

静哥哥发表于 2022-2-21 08:04
你好，可以参考我前面发的帖子，有可能是内存溢出。参考http://bbs.keinsci.com/thread-16082-1-1.html
帖 ...

非常感谢，已经解决了，可以正常计算了

作者
Author: 静哥哥 时间: 2022-2-23 08:14

凪白发表于 2022-2-21 14:23
非常感谢，已经解决了，可以正常计算了

能解决就好，我也是新手，多多交流

作者
Author: Mok 时间: 2022-6-30 20:29
最近计算的时候也遇到了一样的问题，请问你是怎么解决的呢？

作者
Author: 凪白 时间: 2022-7-3 10:19

Mok 发表于 2022-6-30 20:29
最近计算的时候也遇到了一样的问题，请问你是怎么解决的呢？

上文有提到“重装mpi2015”即可

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