24小时热门版块排行榜

返回列表

当前主题已经存档。

xiaofen

铜虫 (小有名气)

应助: 0 (幼儿园)
金币: 143.3
帖子: 62
在线: 2.2小时
虫号: 732667
注册: 2009-03-27

[交流] 【求助】自洽场迭代Warning

在做BSSE能量校正时，输入的关键词为
%Chk=gouxing1-BH3NH3g.chk
%Mem=2000MB
%nprocs=8
#p  UB3LYP/Gen Massage
scf(conver=5,maxcycle=1000)  Nosymm
   Pseudo=Cards
  在自洽场迭代过程中有：
Warning:  off-atom basis functions, so minimal bfn integration tests in XC quadrature. 但能继续算。

如
Cycle  49  Pass 1  IDiag  1:
RMSU=  8.59D-05 CP:  9.98D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                  CP:  2.10D+00  3.00D+00  3.00D+00  1.16D+00
Warning:  off-atom basis functions, so minimal bfn integration tests in XC quadrature.
E= -4392.86135812366    Delta-E=    -0.000005117234 Rises=F Damp=F
DIIS: error= 1.17D-04 at cycle  49 NSaved=  20.
NSaved=20 IEnMin=20 EnMin= -4392.86135812366    IErMin=16 ErrMin= 6.09D-05
ErrMax= 1.17D-04 EMaxC= 1.00D-01 BMatC= 6.46D-06 BMatP= 6.06D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.319D-02 0.162D-02 0.224D-02-0.776D-02 0.698D-02-0.200D-01
Coeff-Com:  0.145D-01 0.246D-01 0.403D-01 0.375D-01-0.843D-02-0.947D-01
Coeff-Com:  0.742D-02-0.419D+00 0.322D+00-0.175D+00 0.465D+00 0.766D+00
Coeff-Com: -0.353D+00 0.393D+00
Coeff:    -0.319D-02 0.162D-02 0.224D-02-0.776D-02 0.698D-02-0.200D-01
Coeff:    0.145D-01 0.246D-01 0.403D-01 0.375D-01-0.843D-02-0.947D-01
Coeff:    0.742D-02-0.419D+00 0.322D+00-0.175D+00 0.465D+00 0.766D+00
Coeff:    -0.353D+00 0.393D+00
Gap=    0.014 Goal= None Shift= 0.000
Gap=    0.014 Goal= None Shift= 0.000
RMSDP=3.41D-04 MaxDP=2.71D-02 DE=-5.12D-06 OVMax= 3.57D-03

Cycle  50  Pass 1  IDiag  1:

请高手指点是怎么回事呢？先谢谢啦！

[ Last edited by xiaofen on 2010-1-22 at 20:46 ]

回复此楼

» 猜你喜欢

1楼 2010-01-22 20:43:31

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

相关版块跳转我要订阅楼主 xiaofen 的主题更新

返回列表