标题: 求助，GaN结构优化out of memory error [打印本页] 作者Author: miao12 时间: 2024-1-30 02:47 标题: 求助，GaN结构优化out of memory error 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