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huabangou

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虫号: 665627

[交流] 【求助】请大家帮忙

下图是LaPO4的分子结构,实际上一个O原子连接一个La原子和一个P原子,P原子和La原子分别连接四个O原子.想计算激发态,但是之前的优化过程一直不成功,多是不收敛,为了让结构满足C2对称(确实是满足的,不是我乱写)我还将结构增大到12原子,24原子,25原子,31原子.也不成功,所以请大家帮忙看下.最新一次计算的输入文件:
%chk=6 atoms
%mem=200MW
%nproc=1
# b3lyp/gen opt SCF=Sleazy test

Title Card Required

0 1
La                1.05217462 1.05217462 0.00000000
P                3.75719555 1.84354445 2.12686250
O                2.27556666 1.59863176 0.88558939
O                4.52020631 1.36839968 0.88558939
O                4.23234032 1.08053369 3.36813561
O                4.00210824 3.32517334 2.34201855

La 0
sddall
****
P O 0
6-31G(d)
****

一部分输出文件如下:
Number of steps in this run=  25 maximum allowed number of steps= 100.

SCF Done:  E(RB+HF-LYP) =  -6181.00310984    A.U. after 26 cycles
         Convg  = 0.9334D-04          -V/T =  2.9921
                  Item                Value    Threshold  Converged?
Maximum Force                0.233750    0.000450    NO
RMS    Force                   0.082305    0.000300    NO
Maximum Displacement    0.243393    0.001800    NO
RMS    Displacement       0.124059    0.001200    NO
Predicted change in Energy=-7.343562D-02

SCF Done:  E(RB+HF-LYP) =  -6181.07872622    A.U. after 21 cycles
         Convg  = 0.8976D-04          -V/T =  2.9919
      Item                      Value    Threshold  Converged?
Maximum Force                0.179258    0.000450    NO
RMS    Force                   0.061192    0.000300    NO
Maximum Displacement    0.033808    0.001800    NO
RMS    Displacement       0.020207    0.001200    NO
Predicted change in Energy=-9.545140D-03

SCF Done:  E(RB+HF-LYP) =  -6181.08815180    A.U. after 18 cycles
         Convg  = 0.9978D-04          -V/T =  2.9918
      Item                         Value    Threshold  Converged?
Maximum Force                0.166192    0.000450    NO
RMS    Force                   0.058171    0.000300    NO
Maximum Displacement    0.091332    0.001800    NO
RMS    Displacement       0.038070    0.001200    NO
Predicted change in Energy=-9.489288D-03

SCF Done:  E(RB+HF-LYP) =  -6181.09850360    A.U. after 25 cycles
         Convg  = 0.6653D-04          -V/T =  2.9916
      Item                         Value    Threshold  Converged?
Maximum Force                0.100451    0.000450    NO
RMS    Force                   0.047855    0.000300    NO
Maximum Displacement    0.035654    0.001800    NO
RMS    Displacement       0.020274    0.001200    NO
Predicted change in Energy=-7.825536D-03

SCF Done:  E(RB+HF-LYP) =  -6181.10628622    A.U. after 24 cycles
         Convg  = 0.6885D-04          -V/T =  2.9916
      Item                         Value    Threshold  Converged?
Maximum Force                0.100770    0.000450    NO
RMS    Force                   0.045528    0.000300    NO
Maximum Displacement    0.136615    0.001800    NO
RMS    Displacement       0.084229    0.001200    NO
Predicted change in Energy=-2.958438D-02

SCF Done:  E(RB+HF-LYP) =  -6181.13664421    A.U. after 19 cycles
         Convg  = 0.9997D-04          -V/T =  2.9914
      Item                         Value    Threshold  Converged?
Maximum Force                0.089840    0.000450    NO
RMS    Force                   0.038207    0.000300    NO
Maximum Displacement    0.156523    0.001800    NO
RMS    Displacement       0.094181    0.001200    NO
Predicted change in Energy=-9.457670D-04

SCF Done:  E(RB+HF-LYP) =  -6181.16137997    A.U. after 20 cycles
         Convg  = 0.7623D-04          -V/T =  2.9912
      Item                            Value    Threshold  Converged?
Maximum Force                0.064915    0.000450    NO
RMS    Force                   0.031233    0.000300    NO
Maximum Displacement    0.016497    0.001800    NO
RMS    Displacement       0.006944    0.001200    NO
Predicted change in Energy=-1.064415D-03

SCF Done:  E(RB+HF-LYP) =  -6181.16314890    A.U. after 8 cycles
         Convg  = 0.5012D-04          -V/T =  2.9912
      Item                            Value    Threshold  Converged?
Maximum Force                0.064468    0.000450    NO
RMS    Force                   0.031096    0.000300    NO
Maximum Displacement    0.044788    0.001800    NO
RMS    Displacement       0.020080    0.001200    NO
Predicted change in Energy=-3.261009D-01

SCF Done:  E(RB+HF-LYP) =  -6181.16696700    A.U. after 21 cycles
         Convg  = 0.4755D-04          -V/T =  2.9912
      Item                         Value    Threshold  Converged?
Maximum Force                0.065788    0.000450    NO
RMS    Force                   0.029910    0.000300    NO
Maximum Displacement    0.037770    0.001800    NO
RMS    Displacement       0.020360    0.001200    NO
Predicted change in Energy=-4.298113D-03

SCF Done:  E(RB+HF-LYP) =  -6181.17122984    A.U. after 23 cycles
         Convg  = 0.7748D-04          -V/T =  2.9912
      Item                            Value    Threshold  Converged?
Maximum Force                0.061896    0.000450    NO
RMS    Force                   0.028174    0.000300    NO
Maximum Displacement    0.013573    0.001800    NO
RMS    Displacement       0.006990    0.001200    NO
Predicted change in Energy=-1.434849D-03

SCF Done:  E(RB+HF-LYP) =  -6181.17268397    A.U. after 4 cycles
         Convg  = 0.2347D-04          -V/T =  2.9911
      Item                         Value    Threshold  Converged?
Maximum Force                0.059944    0.000450    NO
RMS    Force                   0.027520    0.000300    NO
Maximum Displacement    0.493811    0.001800    NO
RMS    Displacement       0.220224    0.001200    NO
Predicted change in Energy=-3.037667D-02

SCF Done:  E(RB+HF-LYP) =  -6181.19807300    A.U. after 27 cycles
         Convg  = 0.4132D-04          -V/T =  2.9909
      Item                            Value    Threshold  Converged?
Maximum Force                0.029174    0.000450    NO
RMS    Force                   0.013966    0.000300    NO
Maximum Displacement    0.016584    0.001800    NO
RMS    Displacement       0.008076    0.001200    NO
Predicted change in Energy=-6.352772D-04

SCF Done:  E(RB+HF-LYP) =  -6181.19823954    A.U. after 6 cycles
         Convg  = 0.6340D-04          -V/T =  2.9910
      Item                            Value    Threshold  Converged?
Maximum Force                0.026235    0.000450    NO
RMS    Force                   0.011963    0.000300    NO
Maximum Displacement    0.029567    0.001800    NO
RMS    Displacement       0.018507    0.001200    NO
Predicted change in Energy=-2.315621D-04

SCF Done:  E(RB+HF-LYP) =  -6181.19786557    A.U. after 26 cycles
         Convg  = 0.6185D-04          -V/T =  2.9910
      Item                            Value    Threshold  Converged?
Maximum Force                0.022125    0.000450    NO
RMS    Force                   0.010999    0.000300    NO
Maximum Displacement    0.020943    0.001800    NO
RMS    Displacement       0.013278    0.001200    NO
Predicted change in Energy=-1.684467D-04

SCF Done:  E(RB+HF-LYP) =  -6181.19844870    A.U. after 25 cycles
         Convg  = 0.5746D-04          -V/T =  2.9909
      Item                            Value    Threshold  Converged?
Maximum Force                0.023616    0.000450    NO
RMS    Force                   0.011630    0.000300    NO
Maximum Displacement    0.016735    0.001800    NO
RMS    Displacement       0.007570    0.001200    NO
Predicted change in Energy=-6.131848D-04

SCF Done:  E(RB+HF-LYP) =  -6181.19102409    A.U. after 6 cycles
         Convg  = 0.9865D-04          -V/T =  2.9911
      Item                            Value    Threshold  Converged?
Maximum Force                0.026002    0.000450    NO
RMS    Force                   0.010363    0.000300    NO
Maximum Displacement    0.016508    0.001800    NO
RMS    Displacement       0.007467    0.001200    NO
Predicted change in Energy=-7.943751D-03

SCF Done:  E(RB+HF-LYP) =  -6181.19869114    A.U. after 16 cycles
         Convg  = 0.9497D-04          -V/T =  2.9909
      Item                            Value    Threshold  Converged?
Maximum Force                0.022883    0.000450    NO
RMS    Force                   0.011351    0.000300    NO
Maximum Displacement    0.010126    0.001800    NO
RMS    Displacement       0.005090    0.001200    NO
Predicted change in Energy=-5.136214D-04

SCF Done:  E(RB+HF-LYP) =  -6181.19888504    A.U. after 8 cycles
         Convg  = 0.8292D-04          -V/T =  2.9910
      Item                               Value    Threshold  Converged?
Maximum Force                0.019139    0.000450    NO
RMS    Force                   0.009241    0.000300    NO
Maximum Displacement    0.161281    0.001800    NO
RMS    Displacement       0.073843    0.001200    NO
Predicted change in Energy=-3.282160D-03

SCF Done:  E(RB+HF-LYP) =  -6181.19965581    A.U. after 29 cycles
         Convg  = 0.1358D-04          -V/T =  2.9909
   Item                            Value    Threshold  Converged?
Maximum Force                0.019833    0.000450    NO
RMS    Force                   0.009726    0.000300    NO
Maximum Displacement    0.065661    0.001800    NO
RMS    Displacement       0.029105    0.001200    NO
Predicted change in Energy=-8.540749D-04

SCF Done:  E(RB+HF-LYP) =  -6181.20037556    A.U. after 28 cycles
         Convg  = 0.1743D-04          -V/T =  2.9909
      Item                            Value    Threshold  Converged?
Maximum Force                0.012197    0.000450    NO
RMS    Force                   0.005190    0.000300    NO
Maximum Displacement    0.005667    0.001800    NO
RMS    Displacement       0.002860    0.001200    NO
Predicted change in Energy=-4.330531D-05

SCF Done:  E(RB+HF-LYP) =  -6181.20044361    A.U. after 6 cycles
         Convg  = 0.3346D-04          -V/T =  2.9909
      Item                            Value    Threshold  Converged?
Maximum Force                0.009755    0.000450    NO
RMS    Force                   0.004118    0.000300    NO
Maximum Displacement    0.002177    0.001800    NO
RMS    Displacement       0.001211    0.001200    NO
Predicted change in Energy=-4.023423D-05

SCF Done:  E(RB+HF-LYP) =  -6181.20052987    A.U. after 8 cycles
         Convg  = 0.1906D-04          -V/T =  2.9909
      Item                            Value    Threshold  Converged?
Maximum Force                0.009131    0.000450    NO
RMS    Force                   0.003982    0.000300    NO
Maximum Displacement    0.007178    0.001800    NO
RMS    Displacement       0.003414    0.001200    NO
Predicted change in Energy=-1.455705D-04

SCF Done:  E(RB+HF-LYP) =  -6181.20064672    A.U. after 5 cycles
         Convg  = 0.3209D-04          -V/T =  2.9909
      Item                               Value    Threshold  Converged?
Maximum Force                0.005701    0.000450    NO
RMS    Force                   0.002456    0.000300    NO
Maximum Displacement    0.002024    0.001800    NO
RMS    Displacement       0.001140    0.001200    YES
Predicted change in Energy=-3.197853D-04

SCF Done:  E(RB+HF-LYP) =  -6181.20066916    A.U. after 5 cycles
         Convg  = 0.3123D-04          -V/T =  2.9909
      Item                            Value    Threshold  Converged?
Maximum Force                0.004302    0.000450    NO
RMS    Force                   0.002084    0.000300    NO
Maximum Displacement    0.001069    0.001800    YES
RMS    Displacement       0.000655    0.001200    YES
Predicted change in Energy=-2.979343D-06

SCF Done:  E(RB+HF-LYP) =  -6181.20063921    A.U. after 5 cycles
         Convg  = 0.8540D-04          -V/T =  2.9910
      Item                            Value    Threshold  Converged?
Maximum Force                0.002788    0.000450    NO
RMS    Force                   0.001493    0.000300    NO
Maximum Displacement    0.001048    0.001800    YES
RMS    Displacement       0.000642    0.001200    YES
Predicted change in Energy=-3.242335D-05
Optimization stopped.
-- Number of steps exceeded,  NStep=  25
-- Flag reset to prevent archiving.
Error termination request processed by link 9999.
为什么前面说最多允许100步,最后25步就停止了呢,还有另外两项没有收敛怎么办呢?这是我计算的所有结构中最理想的,因为其实的结构一个收敛项都没有.不好意思,列出的输出文件有点多,是真的不知道哪些信息有用,还请大家帮忙,太谢谢了!!!

[ Last edited by huabangou on 2009-6-23 at 15:59 ]

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1楼 2009-06-23 15:51:59

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zlding

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专业: 凝聚态物性 II ：电子结构

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小木虫(金币+0.5):给个红包，谢谢回帖交流
erylingjet(金币+1,VIP+0):同感 6-23 17:07

我觉得应该增大叠代次数，在这次输出结果的基础上，命令行添加SCF=(maxcycl=200),再算应该就可以了。

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2楼2009-06-23 15:56:53

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huabangou

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Originally posted by zlding at 2009-6-23 15:56:
我觉得应该增大叠代次数，在这次输出结果的基础上，命令行添加SCF=(maxcycl=200),再算应该就可以了。

按照楼上说的方法又计算了,但是结果还不如原来的,能量出现震荡,收敛各项值比原来还大,部分输出文件如下:
Number of steps in this run=  25 maximum allowed number of steps= 100.

SCF Done:  E(RB+HF-LYP) =  -6181.20039176    A.U. after 27 cycles
         Convg  = 0.4133D-04          -V/T =  2.9909
      Item                      Value    Threshold  Converged?
Maximum Force             0.007781    0.000450    NO
RMS    Force                0.003747    0.000300    NO
Maximum Displacement    0.060749    0.001800    NO
RMS    Displacement       0.032283    0.001200    NO
Predicted change in Energy=-3.208013D-04

SCF Done:  E(RB+HF-LYP) =  -6181.19443521    A.U. after 31 cycles
         Convg  = 0.7029D-04          -V/T =  2.9910
      Item                      Value    Threshold  Converged?
Maximum Force             0.199411    0.000450    NO
RMS    Force                0.087860    0.000300    NO
Maximum Displacement    0.058323    0.001800    NO
RMS    Displacement       0.030991    0.001200    NO
Predicted change in Energy=-6.078049D-04

SCF Done:  E(RB+HF-LYP) =  -6181.20061401    A.U. after 37 cycles
         Convg  = 0.2020D-04          -V/T =  2.9909
      Item                   Value    Threshold  Converged?
Maximum Force             0.006012    0.000450    NO
RMS    Force                0.002893    0.000300    NO
Maximum Displacement    0.038828    0.001800    NO
RMS    Displacement       0.022569    0.001200    NO
Predicted change in Energy=-1.829012D-04

SCF Done:  E(RB+HF-LYP) =  -6181.19867934    A.U. after 28 cycles
         Convg  = 0.9122D-04          -V/T =  2.9910
      Item                   Value    Threshold  Converged?
Maximum Force             0.095211    0.000450    NO
RMS    Force                0.043289    0.000300    NO
Maximum Displacement    0.036919    0.001800    NO
RMS    Displacement       0.021463    0.001200    NO
Predicted change in Energy=-5.985528D-04

SCF Done:  E(RB+HF-LYP) =  -6181.20056471    A.U. after 25 cycles
         Convg  = 0.7232D-04          -V/T =  2.9910
      Item                      Value    Threshold  Converged?
Maximum Force             0.005232    0.000450    NO
RMS    Force                0.002055    0.000300    NO
Maximum Displacement    0.001815    0.001800    NO
RMS    Displacement       0.001052    0.001200    YES
Predicted change in Energy=-6.187350D-05

SCF Done:  E(RB+HF-LYP) =  -6181.20048117    A.U. after 16 cycles
         Convg  = 0.7068D-04          -V/T =  2.9909
      Item                      Value    Threshold  Converged?
Maximum Force             0.006775    0.000450    NO
RMS    Force                0.003651    0.000300    NO
Maximum Displacement    0.157695    0.001800    NO
RMS    Displacement       0.066249    0.001200    NO
Predicted change in Energy=-3.633572D-02

SCF Done:  E(RB+HF-LYP) =  -6181.16274647    A.U. after 23 cycles
         Convg  = 0.9827D-04          -V/T =  2.9912
      Item                      Value    Threshold  Converged?
Maximum Force             0.355425    0.000450    NO
RMS    Force                0.172002    0.000300    NO
Maximum Displacement    0.156516    0.001800    NO
RMS    Displacement       0.065768    0.001200    NO
Predicted change in Energy=-1.149298D-02

SCF Done:  E(RB+HF-LYP) =  -6181.20036353    A.U. after 29 cycles
         Convg  = 0.3277D-04          -V/T =  2.9910
      Item                      Value    Threshold  Converged?
Maximum Force             0.005469    0.000450    NO
RMS    Force                0.002987    0.000300    NO
Maximum Displacement    0.165897    0.001800    NO
RMS    Displacement       0.070429    0.001200    NO
Predicted change in Energy=-2.948880D-02

SCF Done:  E(RB+HF-LYP) =  -6181.16671332    A.U. after 26 cycles
         Convg  = 0.3904D-04          -V/T =  2.9910
      Item                      Value    Threshold  Converged?
Maximum Force             0.353335    0.000450    NO
RMS    Force                0.175253    0.000300    NO
Maximum Displacement    0.165272    0.001800    NO
RMS    Displacement       0.070161    0.001200    NO
Predicted change in Energy=-5.792386D-03

SCF Done:  E(RB+HF-LYP) =  -6181.20039302    A.U. after 29 cycles
         Convg  = 0.7444D-04          -V/T =  2.9909
      Item                      Value    Threshold  Converged?
Maximum Force             0.007249    0.000450    NO
RMS    Force                0.003026    0.000300    NO
Maximum Displacement    0.001844    0.001800    NO
RMS    Displacement       0.000774    0.001200    YES
Predicted change in Energy=-2.345568D-04

SCF Done:  E(RB+HF-LYP) =  -6181.20062861    A.U. after 17 cycles
         Convg  = 0.8303D-04          -V/T =  2.9910
      Item                      Value    Threshold  Converged?
Maximum Force             0.008879    0.000450    NO
RMS    Force                0.004190    0.000300    NO
Maximum Displacement    0.050941    0.001800    NO
RMS    Displacement       0.019847    0.001200    NO
Predicted change in Energy=-1.585521D-04

SCF Done:  E(RB+HF-LYP) =  -6181.19847303    A.U. after 25 cycles
         Convg  = 0.9073D-04          -V/T =  2.9910
      Item                      Value    Threshold  Converged?
Maximum Force             0.101925    0.000450    NO
RMS    Force                0.046519    0.000300    NO
Maximum Displacement    0.048804    0.001800    NO
RMS    Displacement       0.019016    0.001200    NO
Predicted change in Energy=-5.552835D-04

SCF Done:  E(RB+HF-LYP) =  -6181.20012518    A.U. after 28 cycles
         Convg  = 0.4626D-04          -V/T =  2.9910
      Item                         Value    Threshold  Converged?
Maximum Force             0.009964    0.000450    NO
RMS    Force                0.004630    0.000300    NO
Maximum Displacement    0.002127    0.001800    NO
RMS    Displacement       0.000827    0.001200    YES
Predicted change in Energy=-5.108649D-04

SCF Done:  E(RB+HF-LYP) =  -6181.20029807    A.U. after 10 cycles
         Convg  = 0.6201D-04          -V/T =  2.9910
      Item                      Value    Threshold  Converged?
Maximum Force             0.009376    0.000450    NO
RMS    Force                0.004591    0.000300    NO
Maximum Displacement    0.000009    0.001800    YES
RMS    Displacement       0.000004    0.001200    YES
Predicted change in Energy=-3.305875D-04

SCF Done:  E(RB+HF-LYP) =  -6181.20064327    A.U. after 12 cycles
         Convg  = 0.5756D-05          -V/T =  2.9909
      Item                      Value    Threshold  Converged?
Maximum Force             0.009223    0.000450    NO
RMS    Force                0.004328    0.000300    NO
Maximum Displacement    0.042500    0.001800    NO
RMS    Displacement       0.019346    0.001200    NO
Predicted change in Energy=-1.007422D-04

SCF Done:  E(RB+HF-LYP) =  -6181.20040938    A.U. after 28 cycles
         Convg  = 0.3856D-04          -V/T =  2.9909
      Item                      Value    Threshold  Converged?
Maximum Force             0.019128    0.000450    NO
RMS    Force                0.008126    0.000300    NO
Maximum Displacement    0.037312    0.001800    NO
RMS    Displacement       0.016985    0.001200    NO
Predicted change in Energy=-1.039471D-04

SCF Done:  E(RB+HF-LYP) =  -6181.20013624    A.U. after 28 cycles
         Convg  = 0.7752D-04          -V/T =  2.9910
      Item                      Value    Threshold  Converged?
Maximum Force             0.006707    0.000450    NO
RMS    Force                0.002935    0.000300    NO
Maximum Displacement    0.005156    0.001800    NO
RMS    Displacement       0.002347    0.001200    NO
Predicted change in Energy=-5.209576D-04

SCF Done:  E(RB+HF-LYP) =  -6181.20021039    A.U. after 7 cycles
         Convg  = 0.7863D-04          -V/T =  2.9910
      Item                      Value    Threshold  Converged?
Maximum Force             0.006491    0.000450    NO
RMS    Force                0.003328    0.000300    NO
Maximum Displacement    0.151237    0.001800    NO
RMS    Displacement       0.068362    0.001200    NO
Predicted change in Energy=-3.554476D-02

SCF Done:  E(RB+HF-LYP) =  -6181.16110919    A.U. after 20 cycles
         Convg  = 0.5936D-04          -V/T =  2.9912
      Item                         Value    Threshold  Converged?
Maximum Force             0.365332    0.000450    NO
RMS    Force                0.175032    0.000300    NO
Maximum Displacement    0.149877    0.001800    NO
RMS    Displacement       0.067755    0.001200    NO
Predicted change in Energy=-1.304263D-02

SCF Done:  E(RB+HF-LYP) =  -6181.20044088    A.U. after 27 cycles
         Convg  = 0.8675D-04          -V/T =  2.9910
      Item                   Value    Threshold  Converged?
Maximum Force             0.004915    0.000450    NO
RMS    Force                0.002755    0.000300    NO
Maximum Displacement    0.001352    0.001800    YES
RMS    Displacement       0.000605    0.001200    YES
Predicted change in Energy=-2.124136D-04

SCF Done:  E(RB+HF-LYP) =  -6181.20054363    A.U. after 4 cycles
         Convg  = 0.2379D-04          -V/T =  2.9910
      Item                      Value    Threshold  Converged?
Maximum Force             0.008564    0.000450    NO
RMS    Force                0.004455    0.000300    NO
Maximum Displacement    0.176048    0.001800    NO
RMS    Displacement       0.070412    0.001200    NO
Predicted change in Energy=-3.893598D-02

SCF Done:  E(RB+HF-LYP) =  -6181.16552720    A.U. after 26 cycles
         Convg  = 0.9265D-04          -V/T =  2.9911
      Item                      Value    Threshold  Converged?
Maximum Force             0.345629    0.000450    NO
RMS    Force                0.174419    0.000300    NO
Maximum Displacement    0.173422    0.001800    NO
RMS    Displacement       0.069379    0.001200    NO
Predicted change in Energy=-7.004346D-03

SCF Done:  E(RB+HF-LYP) =  -6181.19795035    A.U. after 22 cycles
         Convg  = 0.5377D-04          -V/T =  2.9910
      Item                   Value    Threshold  Converged?
Maximum Force             0.010032    0.000450    NO
RMS    Force                0.005623    0.000300    NO
Maximum Displacement    0.002625    0.001800    NO
RMS    Displacement       0.001038    0.001200    YES
Predicted change in Energy=-2.698828D-03

SCF Done:  E(RB+HF-LYP) =  -6181.19808609    A.U. after 9 cycles
         Convg  = 0.8735D-04          -V/T =  2.9910
      Item                         Value    Threshold  Converged?
Maximum Force             0.009802    0.000450    NO
RMS    Force                0.004535    0.000300    NO
Maximum Displacement    0.000004    0.001800    YES
RMS    Displacement       0.000001    0.001200    YES
Predicted change in Energy=-2.557201D-03

SCF Done:  E(RB+HF-LYP) =  -6181.19877145    A.U. after 4 cycles
         Convg  = 0.9439D-04          -V/T =  2.9909
      Item                      Value    Threshold  Converged?
Maximum Force             0.010021    0.000450    NO
RMS    Force                0.004726    0.000300    NO
Maximum Displacement    0.090792    0.001800    NO
RMS    Displacement       0.044195    0.001200    NO
Predicted change in Energy=-1.440912D-02
Optimization stopped.
-- Number of steps exceeded,  NStep=  25
-- Flag reset to prevent archiving.

Error termination request processed by link 9999.
原来的收敛增大循环次数以后不收敛了,而且循环次数并没有增大.怎么回事呢?

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3楼2009-06-24 09:14:38

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