应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜    

小木虫论坛-学术科研互动平台 » 计算模拟区 » 分子模拟 » MS » 优化结构出错，没提示在哪错的，求助！
北京石油化工学院2026年研究生招生接收调剂公告
51/1返回列表
查看: 1862  |  回复: 6
只看楼主 @他人 存档 新回复提醒 (忽略) 收藏    在APP中查看
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

shangxh

新虫 (正式写手)

[求助] 优化结构出错，没提示在哪错的，求助！

%chk=2-opt.chk
%mem=4gb
%nproc=4
#p b3lyp/genecp opt iop(6/7=3) test

opt

0 1

分子坐标

C H O N F P 0
6-31G*
****
Ir 0
lanl2dz
****

Ir 0
lanl2dz

下面是输出文件：

Leave Link  401 at Thu Nov  3 23:14:57 2011, MaxMem=  536870912 cpu:     122.0
(Enter /plate/wu_user1/g09//g09/l502.exe)
Closed shell SCF:
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.
Using DIIS extrapolation, IDIIS=  1040.
Integral symmetry usage will be decided dynamically.
       796159 words used for storage of precomputed grid.
IEnd=     3540294 IEndB=     3540294 NGot=   536870912 MDV=   534252611
LenX=   534252611 LenY=   533347259
Fock matrices will be formed incrementally for  20 cycles.

Cycle   1  Pass 1  IDiag  1:
FoFCou: FMM=T IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=       0 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           0 NGrid=           0.
Symmetry not used in FoFCou.
FMM levels:  10  Number of levels for PrismC:   9
Defaulting to unpruned grid for atomic number  77.
Defaulting to unpruned grid for atomic number  77.
Defaulting to unpruned grid for atomic number  77.
Defaulting to unpruned grid for atomic number  77.
E= -3270.70123557633   
DIIS: error= 4.86D-02 at cycle   1 NSaved=   1.
NSaved= 1 IEnMin= 1 EnMin= -3270.70123557633     IErMin= 1 ErrMin= 4.86D-02
ErrMax= 4.86D-02 EMaxC= 1.00D-01 BMatC= 2.39D+00 BMatP= 2.39D+00
IDIUse=3 WtCom= 5.14D-01 WtEn= 4.86D-01
Coeff-Com:  0.100D+01
Coeff-En:   0.100D+01
Coeff:      0.100D+01
Gap=     0.657 Goal=   None    Shift=    0.000
GapD=    0.657 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=1.06D-02 MaxDP=8.24D-01              OVMax= 5.30D-01

Cycle   2  Pass 1  IDiag  1:
RMSU=  3.75D-03    CP:  1.00D+00
E= -3270.28870575328     Delta-E=        0.412529823046 Rises=F Damp=T
DIIS: error= 2.71D-02 at cycle   2 NSaved=   2.
NSaved= 2 IEnMin= 1 EnMin= -3270.70123557633     IErMin= 2 ErrMin= 2.71D-02
ErrMax= 2.71D-02 EMaxC= 1.00D-01 BMatC= 8.97D-01 BMatP= 2.39D+00
IDIUse=3 WtCom= 7.29D-01 WtEn= 2.71D-01
Coeff-Com:  0.336D+00 0.664D+00
Coeff-En:   0.557D+00 0.443D+00
Coeff:      0.396D+00 0.604D+00
Gap=     0.035 Goal=   None    Shift=    0.000
RMSDP=5.87D-03 MaxDP=5.83D-01 DE= 4.13D-01 OVMax= 9.98D-01

Cycle   3  Pass 1  IDiag  1:
RMSU=  2.39D-03    CP:  9.55D-01  1.03D-01
E= -3265.06044041376     Delta-E=        5.228265339529 Rises=F Damp=F
DIIS: error= 4.90D-02 at cycle   3 NSaved=   3.
NSaved= 3 IEnMin= 1 EnMin= -3270.70123557633     IErMin= 2 ErrMin= 2.71D-02
ErrMax= 4.90D-02 EMaxC= 1.00D-01 BMatC= 5.46D+00 BMatP= 8.97D-01
IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
EnCoef did    11 forward-backward iterations
Coeff-En:   0.371D+00 0.500D+00 0.129D+00
Coeff:      0.371D+00 0.500D+00 0.129D+00
Gap=    -0.021 Goal=   None    Shift=    0.000
RMSDP=3.23D-03 MaxDP=5.68D-01 DE= 5.23D+00 OVMax= 5.00D-01

Cycle   4  Pass 1  IDiag  1:
RMSU=  1.33D-03    CP:  9.72D-01  3.42D-01  3.25D-01
E= -3272.58974476742     Delta-E=       -7.529304353660 Rises=F Damp=F
DIIS: error= 2.44D-02 at cycle   4 NSaved=   4.
NSaved= 4 IEnMin= 4 EnMin= -3272.58974476742     IErMin= 4 ErrMin= 2.44D-02
ErrMax= 2.44D-02 EMaxC= 1.00D-01 BMatC= 4.73D-01 BMatP= 8.97D-01
IDIUse=3 WtCom= 7.56D-01 WtEn= 2.44D-01
EnCoef did     4 forward-backward iterations
Coeff-Com:  0.242D+00 0.158D+00 0.636D-01 0.536D+00
Coeff-En:   0.163D+00 0.000D+00 0.106D-02 0.836D+00
Coeff:      0.223D+00 0.120D+00 0.484D-01 0.609D+00
Gap=     0.176 Goal=   None    Shift=    0.000
RMSDP=1.75D-03 MaxDP=2.58D-01 DE=-7.53D+00 OVMax= 2.66D-01

Cycle   5  Pass 1  IDiag  1:
RMSU=  6.88D-04    CP:  9.69D-01  1.11D-01  2.75D-01  5.97D-01
E= -3272.80991397267     Delta-E=       -0.220169205251 Rises=F Damp=F
DIIS: error= 2.42D-02 at cycle   5 NSaved=   5.
NSaved= 5 IEnMin= 5 EnMin= -3272.80991397267     IErMin= 5 ErrMin= 2.42D-02
ErrMax= 2.42D-02 EMaxC= 1.00D-01 BMatC= 2.53D-01 BMatP= 4.73D-01
IDIUse=3 WtCom= 7.58D-01 WtEn= 2.42D-01
Coeff-Com:  0.111D+00 0.316D-01 0.794D-02 0.451D+00 0.398D+00
Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.375D+00 0.625D+00
Coeff:      0.838D-01 0.240D-01 0.602D-02 0.433D+00 0.453D+00
Gap=     0.149 Goal=   None    Shift=    0.000
RMSDP=8.63D-04 MaxDP=1.55D-01 DE=-2.20D-01 OVMax= 1.30D-01

Cycle   6  Pass 1  IDiag  1:
RMSU=  2.30D-04    CP:  9.71D-01  1.89D-01  2.76D-01  7.67D-01  3.81D-01
E= -3273.02802818495     Delta-E=       -0.218114212277 Rises=F Damp=F
DIIS: error= 4.58D-03 at cycle   6 NSaved=   6.
NSaved= 6 IEnMin= 6 EnMin= -3273.02802818495     IErMin= 6 ErrMin= 4.58D-03
ErrMax= 4.58D-03 EMaxC= 1.00D-01 BMatC= 2.08D-02 BMatP= 2.53D-01
IDIUse=3 WtCom= 9.54D-01 WtEn= 4.58D-02
Coeff-Com: -0.407D-02 0.550D-02 0.315D-02 0.964D-01 0.260D+00 0.639D+00
Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.885D-01 0.912D+00
Coeff:     -0.388D-02 0.524D-02 0.300D-02 0.920D-01 0.252D+00 0.651D+00
Gap=     0.139 Goal=   None    Shift=    0.000
RMSDP=2.62D-04 MaxDP=2.96D-02 DE=-2.18D-01 OVMax= 2.62D-02

Cycle   7  Pass 1  IDiag  1:
RMSU=  1.12D-04    CP:  9.71D-01  1.79D-01  2.85D-01  7.58D-01  5.33D-01
                    CP:  5.88D-01
E= -3273.04352236981     Delta-E=       -0.015494184861 Rises=F Damp=F
DIIS: error= 1.32D-03 at cycle   7 NSaved=   7.
NSaved= 7 IEnMin= 7 EnMin= -3273.04352236981     IErMin= 7 ErrMin= 1.32D-03
ErrMax= 1.32D-03 EMaxC= 1.00D-01 BMatC= 4.19D-03 BMatP= 2.08D-02
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.32D-02
Coeff-Com: -0.184D-01 0.600D-02 0.229D-02-0.115D-01 0.104D+00 0.426D+00
Coeff-Com:  0.492D+00
Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.156D+00
Coeff-En:   0.844D+00
Coeff:     -0.182D-01 0.592D-02 0.226D-02-0.114D-01 0.102D+00 0.423D+00
Coeff:      0.496D+00
Gap=     0.136 Goal=   None    Shift=    0.000
RMSDP=1.11D-04 MaxDP=6.39D-03 DE=-1.55D-02 OVMax= 1.33D-02

Cycle   8  Pass 1  IDiag  1:
RMSU=  3.96D-05    CP:  9.70D-01  1.76D-01  2.88D-01  7.58D-01  5.29D-01
                    CP:  7.53D-01  5.18D-01
E= -3273.04734192268     Delta-E=       -0.003819552878 Rises=F Damp=F
DIIS: error= 4.17D-04 at cycle   8 NSaved=   8.
NSaved= 8 IEnMin= 8 EnMin= -3273.04734192268     IErMin= 8 ErrMin= 4.17D-04
ErrMax= 4.17D-04 EMaxC= 1.00D-01 BMatC= 3.18D-04 BMatP= 4.19D-03
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.17D-03
Coeff-Com: -0.991D-02 0.403D-02 0.817D-03-0.154D-01 0.395D-01 0.187D+00
Coeff-Com:  0.289D+00 0.505D+00
Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En:   0.405D-02 0.996D+00
Coeff:     -0.987D-02 0.401D-02 0.814D-03-0.153D-01 0.393D-01 0.186D+00
Coeff:      0.287D+00 0.507D+00
Gap=     0.136 Goal=   None    Shift=    0.000
RMSDP=2.99D-05 MaxDP=1.72D-03 DE=-3.82D-03 OVMax= 4.23D-03

Cycle   9  Pass 1  IDiag  1:
RMSU=  1.20D-05    CP:  9.70D-01  1.77D-01  2.87D-01  7.57D-01  5.30D-01
                    CP:  7.60D-01  5.97D-01  6.38D-01
E= -3273.04765214842     Delta-E=       -0.000310225734 Rises=F Damp=F
DIIS: error= 1.21D-04 at cycle   9 NSaved=   9.
NSaved= 9 IEnMin= 9 EnMin= -3273.04765214842     IErMin= 9 ErrMin= 1.21D-04
ErrMax= 1.21D-04 EMaxC= 1.00D-01 BMatC= 2.53D-05 BMatP= 3.18D-04
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03
Coeff-Com: -0.278D-02 0.103D-02 0.244D-03-0.668D-02 0.816D-02 0.430D-01
Coeff-Com:  0.894D-01 0.265D+00 0.603D+00
Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En:   0.000D+00 0.000D+00 0.100D+01
Coeff:     -0.278D-02 0.103D-02 0.244D-03-0.668D-02 0.815D-02 0.430D-01
Coeff:      0.893D-01 0.265D+00 0.603D+00
Gap=     0.136 Goal=   None    Shift=    0.000
RMSDP=8.88D-06 MaxDP=4.52D-04 DE=-3.10D-04 OVMax= 1.28D-03

Cycle  10  Pass 1  IDiag  1:
RMSU=  4.72D-06    CP:  9.70D-01  1.76D-01  2.87D-01  7.57D-01  5.31D-01
                    CP:  7.63D-01  5.99D-01  7.03D-01  7.70D-01
E= -3273.04767528988     Delta-E=       -0.000023141463 Rises=F Damp=F
DIIS: error= 4.63D-05 at cycle  10 NSaved=  10.
NSaved=10 IEnMin=10 EnMin= -3273.04767528988     IErMin=10 ErrMin= 4.63D-05
ErrMax= 4.63D-05 EMaxC= 1.00D-01 BMatC= 5.17D-06 BMatP= 2.53D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.343D-03-0.145D-03 0.698D-04-0.224D-02-0.128D-03 0.127D-02
Coeff-Com:  0.187D-01 0.101D+00 0.361D+00 0.521D+00
Coeff:     -0.343D-03-0.145D-03 0.698D-04-0.224D-02-0.128D-03 0.127D-02
Coeff:      0.187D-01 0.101D+00 0.361D+00 0.521D+00
Gap=     0.136 Goal=   None    Shift=    0.000
RMSDP=3.65D-06 MaxDP=2.24D-04 DE=-2.31D-05 OVMax= 4.39D-04

Cycle  11  Pass 1  IDiag  1:
RMSU=  1.65D-06    CP:  9.70D-01  1.76D-01  2.87D-01  7.57D-01  5.31D-01
                    CP:  7.63D-01  6.05D-01  7.14D-01  8.34D-01  6.66D-01
回复此楼

» 收录本帖的淘帖专辑推荐

高斯计算相关

» 猜你喜欢

» 本主题相关商家推荐: (我也要在这里推广)

» 本主题相关价值贴推荐，对您同样有帮助:
明月
1楼 2011-11-04 09:44:29
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

gazelle0214

银虫 (小有名气)

【答案】应助回帖

★
ghcacj(金币+1): 谢谢 2011-11-04 22:03:36
你这个作业中断，是机器中断作业才停的。你可以重新提交作业再试试。
赞一下(1人) 回复此楼
3楼2011-11-04 11:12:41
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
查看全部 7 个回答

caijj09

木虫 (职业作家)
这是用MS模拟的吗？
赞一下 回复此楼
自强不息
2楼2011-11-04 11:08:15
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

shangxh

新虫 (正式写手)
是机器和g09不兼容的问题，用g03就可以了
赞一下 回复此楼
明月
4楼2011-11-04 13:45:29
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

frank797

铜虫 (正式写手)

【答案】应助回帖

感谢参与，应助指数 +1
Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 3.15D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
HarFok:  IExCor= 402 AccDes= 0.00D+00 IRadAn=         5 IDoV=1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
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.
"rout2-int1-opt.log" 2264L, 145234C                     
这个该怎么办呢？
赞一下 回复此楼
努力锻造能写会道的自己！
5楼2012-03-19 16:47:59
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
查看全部 7 个回答
普通表情 龙 兔 虎 猫
最具人气热帖推荐 [查看全部] 作者 回/看 最后发表
[考研] 310求调剂 +5 争取九点睡 2026-03-30 5/250 2026-03-30 07:47 by JourneyLucky
[考研] 材料与化工272求调剂 +17 阿斯蒂芬2004 2026-03-28 17/850 2026-03-30 07:45 by 替代品000
[考博] 26申博自荐 +6 whh869393 2026-03-24 6/300 2026-03-29 21:05 by nxgogo
[考研] 311求调剂 +6 冬十三 2026-03-24 6/300 2026-03-29 20:45 by 无际的草原
[考研] 一志愿211，335分，0856，求调剂院校和导师 +5 倾____萧 2026-03-27 6/300 2026-03-29 16:35 by 唐沐儿
[考研] 一志愿双一流机械285分求调剂 +4 幸运的三木 2026-03-29 5/250 2026-03-29 14:49 by Miko19
[考研] 材料学硕333求调剂 +11 北道巷 2026-03-24 11/550 2026-03-29 08:31 by fmesaito
[考研] 本科双非材料，跨考一志愿华电085801电气，283求调剂，任何专业都可以 +6 芝士雪baoo 2026-03-28 8/400 2026-03-29 08:16 by 松花缸1201
[考研] 一志愿北化085600材料专硕275|有文章专利｜求调剂 +7 Micky11223 2026-03-25 7/350 2026-03-28 18:34 by 无际的草原
[考研] 085405 考的11408求各位老师带走 +3 Qiu学ing 2026-03-28 3/150 2026-03-28 09:19 by 乐呵呵的追梦人
[考研] 331环境科学与工程求调剂 +3 熠然好运气 2026-03-27 3/150 2026-03-28 04:11 by fmesaito
[考研] 材料求调剂 +5 .m.. 2026-03-25 5/250 2026-03-27 11:08 by 不吃魚的貓
[考研] 276求调剂。有半年电池和半年高分子实习经历 +10 材料学257求调剂 2026-03-23 11/550 2026-03-27 10:13 by YCIT- LHL
[考研] 生物学 296 求调剂 +4 朵朵- 2026-03-26 6/300 2026-03-26 19:01 by 不吃魚的貓
[考研] 一志愿南航 335分 | 0856材料化工 | GPA 4.07 | 有科研经历 +6 cccchenso 2026-03-23 6/300 2026-03-25 22:25 by 544594351
[考研] 0854人工智能方向招收调剂 +4 章小鱼567 2026-03-24 4/200 2026-03-25 13:29 by 2177681040
[考研] 293求调剂 +7 加一一九 2026-03-24 7/350 2026-03-25 12:02 by userper
[考研] 材料调剂 +3 iwinso 2026-03-23 3/150 2026-03-25 11:29 by greychen00
[考研] 一志愿南航材料专317分求调剂 +5 炸呀炸呀炸薯条 2026-03-23 5/250 2026-03-24 16:52 by 星空星月
[考研] 333求调剂 +3 ALULU4408 2026-03-23 3/150 2026-03-23 19:04 by macy2011
信息提示
关闭
请填处理意见
关闭