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Gina88

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[交流] 【求助成功】自己的output和网上下载的output长得不一样，怎么解决啊？（楼主取消）

下面贴的自己的output和网上下载的例子计算后的output。我自己的只有1F，而且没有reached required accuracy - stopping structural energy minimisation这句话。网上的例子有1F、2F、3F，还有reached required accuracy - stopping structural energy minimisation这句话。
那个1F、2F、3F代表什么意思？
我的计算错在哪里？

自己的：
DAV:  19 -0.248368397637E+03 -0.14870E-03 -0.14871E-05 640 0.939E-03 0.180E-03
DAV:  20 -0.248368461973E+03 -0.64335E-04 -0.45373E-06 640 0.655E-03
1 F= -.24836846E+03 E0= -.24835059E+03  d E =-.357498E-01
writing wavefunctions
FORTRAN STOP

网上的例子：

DAV:  20 -0.383313694606E+02 0.17760E-03 -0.33172E-04  1720 0.114E-01 0.117E-02
DAV:  21 -0.383313305567E+02 0.38904E-04 -0.92483E-05  1528 0.522E-02
1 F= -.38331331E+02 E0= -.38268370E+02  d E =-.383313E+02  mag= 12.7685
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch  0.000E+00
trial: gam= 0.00000 g(F)=  0.169E-01 g(S)=  0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value=  0.169E-01
bond charge predicted
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.383297838840E+02 0.15856E-02 -0.32147E+00  1920 0.855E+00 0.132E+00
DAV: 2 -0.384532725343E+02 -0.12349E+00 -0.27893E-01  2704 0.104E+01 0.442E+00
DAV: 3 -0.383469780100E+02 0.10629E+00 -0.27136E-01  2624 0.108E+01 0.140E+00
DAV: 4 -0.383529615415E+02 -0.59835E-02 -0.46762E-02  2712 0.401E+00 0.148E+00
DAV: 5 -0.383422968247E+02 0.10665E-01 -0.15177E-02  2520 0.272E+00 0.154E-01
DAV: 6 -0.383424863868E+02 -0.18956E-03 -0.17715E-03  1936 0.319E-01 0.892E-02
DAV: 7 -0.383423033337E+02 0.18305E-03 -0.19995E-04  1600 0.959E-02 0.684E-02
DAV: 8 -0.383423227342E+02 -0.19401E-04 -0.94500E-05  1496 0.140E-01
2 F= -.38342323E+02 E0= -.38280376E+02  d E =-.109922E-01  mag= 12.7876
trial-energy change: -0.010992  1 .order -0.011512 -0.016907 -0.006116
step: 1.5668(harm=  1.5668)  dis= 0.02995  next Energy= -38.344576 (dE=-0.132E-01)
bond charge predicted
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.383400651923E+02 0.22381E-02 -0.10295E+00  1936 0.484E+00 0.747E-01
DAV: 2 -0.383787963186E+02 -0.38731E-01 -0.86846E-02  2672 0.578E+00 0.251E+00
DAV: 3 -0.383460867870E+02 0.32710E-01 -0.87197E-02  2632 0.606E+00 0.815E-01
DAV: 4 -0.383474618538E+02 -0.13751E-02 -0.14666E-02  2584 0.229E+00 0.830E-01
DAV: 5 -0.383440995004E+02 0.33624E-02 -0.47493E-03  2440 0.153E+00 0.769E-02
DAV: 6 -0.383439936613E+02 0.10584E-03 -0.56660E-04  1960 0.177E-01 0.524E-02
DAV: 7 -0.383440274038E+02 -0.33742E-04 -0.12182E-04  1448 0.123E-01
3 F= -.38344027E+02 E0= -.38282842E+02  d E =-.126968E-01  mag= 12.8010
curvature:  -0.78 expect dE=-0.280E-03 dE for cont linesearch -0.457E-06
trial: gam= 0.01528 g(F)=  0.358E-03 g(S)=  0.000E+00 ort = 0.993E-04 (trialstep = 0.111E+01)
search vector abs. value=  0.365E-03
reached required accuracy - stopping structural energy minimisation
writing wavefunctions
FORTRAN STOP
FORTRAN STOP

[ Last edited by ben_ladeng on 2011-4-7 at 09:02 ]

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