24小时热门版块排行榜

>论坛更新日志 (1791)
>虫友互识 (103)
>考博 (52)
>基金申请 (42)
>找工作 (33)
>硕博家园 (30)
>论文投稿 (27)
>博后之家 (21)
>公派出国 (21)
>导师招生 (20)
>教师之家 (18)
>考研 (16)
>休闲灌水 (13)
>论文道贺祈福 (11)
>文献求助 (6)
>石油化工 (5)

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

伽德罗楠

新虫 (正式写手)

应助: 0 (幼儿园)
金币: 58.4
散金: 251
红花: 3
帖子: 361
在线: 89.5小时
虫号: 3817514
注册: 2015-04-18
专业: 电化学分析

[求助] 求助，高斯总出现问题，头要炸了！已有2人参与

这是我的全部金币了。。求帮忙。。

错误：
1.The electronic state of the initial guess is 1-A.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on          energy=1.00D-06.
No special actions if energy rises.
EnCoef did    3 forward-backward iterations
EnCoef did    2 forward-backward iterations
EnCoef did    5 forward-backward iterations
EnCoef did    4 forward-backward iterations
EnCoef did    1 forward-backward iterations
EnCoef did    8 forward-backward iterations
EnCoef did 15 forward-backward iterations
EnCoef did    4 forward-backward iterations
EnCoef did    5 forward-backward iterations
EnCoef did    2 forward-backward iterations
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(RB3LYP) =  -2536.58688553    A.U. after  129 cycles
         Convg  = 0.2669D-05          -V/T =  2.0161
Convergence failure -- run terminated.
Error termination via Lnk1e in /home/g09/g09/l502.exe at Sun May 14 13:08:34 2017.
Job cpu time:  3 days  8 hours 33 minutes 42.5 seconds.
File lengths (MBytes):  RWF= 726 Int=    0 D2E=    0 Chk=    22 Scr=

另外大神们说的SCF=QC在哪里设置？是在服务器里面设置吗？

2.The electronic state of the initial guess is 1-A'.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on          energy=1.00D-06.
No special actions if energy rises.
EnCoef did    4 forward-backward iterations
EnCoef did 14 forward-backward iterations
EnCoef did    7 forward-backward iterations
EnCoef did    5 forward-backward iterations
EnCoef did    4 forward-backward iterations
EnCoef did    9 forward-backward iterations
EnCoef did    7 forward-backward iterations
EnCoef did 15 forward-backward iterations
EnCoef did 15 forward-backward iterations
EnCoef did    8 forward-backward iterations
EnCoef did    6 forward-backward iterations
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Density matrix is not changing but DIIS error= 2.25D-06 CofLast= 1.61D-02.
Density matrix is not changing but DIIS error= 2.25D-06 CofLast=-1.11D-02.
Restarting incremental Fock formation.
Density matrix is not changing but DIIS error= 2.17D-06 CofLast= 8.56D-03.
Density matrix is not changing but DIIS error= 2.18D-06 CofLast= 2.66D-03.
Density matrix is not changing but DIIS error= 2.18D-06 CofLast= 1.27D-03.
Restarting incremental Fock formation.
Density matrix is not changing but DIIS error= 2.35D-06 CofLast=-3.69D-03.

这个DIIS error怎么解决，求助各位大神！