计算化学公社

 找回密码 Forget password
 注册 Register
Views: 1076|回复 Reply: 0
打印 Print 上一主题 Last thread 下一主题 Next thread

[VASP] 求助,GaN结构优化out of memory error

[复制链接 Copy URL]

1

帖子

0

威望

15

eV
积分
16

Level 1 能力者

跳转到指定楼层 Go to specific reply
楼主
各位老师好,

我在计算GaN结构优化时,出现out of memory的报错,我的结构有64个原子。k点根据查到的资料和经验试过11 11 7,9 9 6,10 10 4,INCAR文件如下。我尝试过更改NCORE,但是还是报错。麻烦各位老师帮忙指导一下问题在哪里,谢谢!
SYSTEM = GaN   #

#Startparameter for this Run (values of parameters are equalt to default):
ISTART = 0      #  0=new, 1=wave, 2=same cutoff&latt (1&2 need WAVECAR file)
ICHARG = 2      #  0=charge from wave, 1=charge from CHGCAR, 2=atom superpos.
LWAVE = .FALSE. #
LCHARG=.FALSE   #
ALGO=Normal     #

# Electronic Relaxation 1
ENCUT = 520     #  planewave cutoff  Ga EMAX 134.678 N EMAX 400
NELM = 100       #  max number of electronic steps
EDIFF = 1E-6    #
EDIFFG = -0.02  #  force stopping-criterion for geometry steps
NELMIN = 6      #
PREC = Accurate #
ISPIN = 2       #
ISMEAR = 0      #
SIGMA = 0.04    #
#IVDW=1         #

# Ionic Relaxation
NSW = 1000      #  max number of geometry steps
IBRION = 2      #  ionic relax: 0-MD 1-quasi-New 2-CG
ISIF = 3        #  (2:force=y stress=y ions=y shape=n volume=n,
#ISYM = 1        #  1=use symmetry, 0 = no symmetry
POTIM = 0.2    #  initial time step for geo-opt (increase for soft sys)
#SPRING = -5     #
#IMAGES = 0      #

# Electronic Relaxation 2
#IALGO = 48      #  algorithm (8=CG for small, 48=RMM for big systems)
LREAL = A       #
LPLANE = .TRUE. #
NCORE  = 8      # up to number-of-cores-per-node  

手机版 Mobile version|北京科音自然科学研究中心 Beijing Kein Research Center for Natural Sciences|京公网安备 11010502035419号|计算化学公社 — 北京科音旗下高水平计算化学交流论坛 ( 京ICP备14038949号-1 )|网站地图

GMT+8, 2026-2-23 00:06 , Processed in 0.239404 second(s), 27 queries , Gzip On.

快速回复 返回顶部 返回列表 Return to list