24小时热门版块排行榜

返回列表

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

cenwanglai

荣誉版主 (知名作家)

老和山猥琐派九段

1ST强帖: 5
应助: 46 (小学生)
贵宾: 8.842
金币: 7440.4
散金: 9654
红花: 118
沙发: 23
帖子: 5306
在线: 1961.4小时
虫号: 537452
注册: 2008-04-01
性别: GG
专业: 理论和计算化学
管辖: 仿真模拟

[交流] 【求助成功】为什么total drift没有达到EDIFFG的要求,却说reached required accuracy? 已有8人参与

EDIFFG=-0.001,呵呵,比较猛吧.
OUTCAR后面报告"reached required accuracy-stoping structural energy minimisation".

但是TOTAL-FORCE和total drift都没有达到EDIFFG的要求.PREC=Accurate,关闭实空间后,每个原子每个方向上的力和total drift还是没有达到要求,计算就退出来了,运行离子步小于NSW.

这是什么原因呢?编译错了吗?

POSITION                                     TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
   2.20903    0.00000    6.13890       0.000000    0.000000    0.055890
   0.00000    0.00000    0.00000       0.000000    0.000000    0.401501
   1.10452    1.91308    3.08095       0.000000    0.000000    -0.139539
   2.20903    0.00000    1.56202       0.000000    0.000000    0.013240
   0.00000    0.00000    4.65030       0.000000    0.000000    0.044110
   1.10452    1.91308    7.62370       0.000000    0.000000    0.036490
   5.52258    -1.91308    6.13890       0.000000    0.000000    0.055890
   3.31355    -1.91308    0.00000       0.000000    0.000000    0.401501
   4.41806    0.00000    3.08095       0.000000    0.000000    -0.139539
   5.52258    -1.91308    1.56202       0.000000    0.000000    0.013240
   3.31355    -1.91308    4.65030       0.000000    0.000000    0.044110
   4.41806    0.00000    7.62370       0.000000    0.000000    0.036490
   2.20903    3.82615    6.13890       0.000000    0.000000    0.055890
   0.00000    3.82615    0.00000       0.000000    0.000000    0.401501
   1.10452    5.73923    3.08095       0.000000    0.000000    -0.139539
   2.20903    3.82615    1.56202       0.000000    0.000000    0.013240
   0.00000    3.82615    4.65030       0.000000    0.000000    0.044110
   1.10452    5.73923    7.62370       0.000000    0.000000    0.036490
   5.52258    1.91308    6.13890       0.000000    0.000000    0.055890
   3.31355    1.91308    0.00000       0.000000    0.000000    0.401501
   4.41806    3.82615    3.08095       0.000000    0.000000    -0.139539
   5.52258    1.91308    1.56202       0.000000    0.000000    0.013240
   3.31355    1.91308    4.65030       0.000000    0.000000    0.044110
   4.41806    3.82615    7.62370       0.000000    0.000000    0.036490
   0.00000    0.00000    6.92021       0.000000    0.000000    -0.138665
   2.20903    0.00000    3.86577       0.000000    0.000000    -0.147815
   1.10452    1.91308    0.78101       0.000000    0.000000    -0.125211
   3.31355    -1.91308    6.92021       0.000000    0.000000    -0.138665
   5.52258    -1.91308    3.86577       0.000000    0.000000    -0.147815
   4.41806    0.00000    0.78101       0.000000    0.000000    -0.125211
   0.00000    3.82615    6.92021       0.000000    0.000000    -0.138665
   2.20903    3.82615    3.86577       0.000000    0.000000    -0.147815
   1.10452    5.73923    0.78101       0.000000    0.000000    -0.125211
   3.31355    1.91308    6.92021       0.000000    0.000000    -0.138665
   5.52258    1.91308    3.86577       0.000000    0.000000    -0.147815
   4.41806    3.82615    0.78101       0.000000    0.000000    -0.125211
-----------------------------------------------------------------------------------
total drift:                               0.000296    -0.000609    -0.021872

INCAR:

ENCUT = 400
EDIFF = 1E-4
EDIFFG = -0.001
IBRION = 2
ISMEAR = 0
SIGMA = 0.05
NSW = 10
ALGO = Fast
#LREAR = Auto
POTIM = 0.2

呵呵,经过一段时间观察发现:EDIFFG<0是对自由原子(T T T)受力来做判断的,对固定原子(F F F)不做为判断依据.只要自由原子达到力的收敛标准就可以了.

[ Last edited by cenwanglai on 2010-5-21 at 13:37 ]

回复此楼