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mxl10000

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[求助] 晶胞优化问题！！急

有哪位大神知道这是怎么错误的啊？下面我付张图是我建立好的真空层晶胞。帮忙看看是不是晶胞的问题。。谢谢啊
            -------------------------------
                           Symmetry and Constraints
                        -------------------------------

      There are no symmetry operations specified or generated for this cell
      There are no ionic constraints specified or generated for this cell
                  Maximum deviation from symmetry =  0.00000       ANG
            Point group of crystal =    1: C1, 1, 1

                     Centre of mass is NOT constrained

                     Number of cell constraints= 0
                     Cell constraints are:  1 2 3 4 5 6

                     External pressure/stress (GPa)
                        0.00000 0.00000 0.00000
                                 0.00000 0.00000
                                          0.00000

+---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+
|                                                    Memory       Disk |
| Model and support data                            768.6 MB    198.6 MB |
| Electronic energy minimisation requirements       687.6 MB    571.4 MB |
|                                              ----------------------------- |
| Approx. total storage required per node          1456.2 MB    770.1 MB |
|                                                                            |
| Requirements will fluctuate during execution and may exceed these estimates |
+-----------------------------------------------------------------------------+
Calculating finite basis set correction with  3 cut-off energies.
Calculating total energy with cut-off of  330.000eV.
************************************************************************
The memory required for this calculation exceeds machine capacity.

         Unable to continue. Run will be ABORTED.

Suggestions:
   Check the run setup is reasonable; in particular cell dimensions,
   number of atoms, plane wave cutoff all affect memory consumption.

   Investigate the parameters "opt_strategy"/"opt_strategy_bias" and
   "page_wvfns" which may be used to reduce memory requirements.

   If the calculation is being run on a distributed memory computer
   consider increasing the number of processors.

   It may be necessary to run this calculation on another computer
   with more RAM or upgrade the physical RAM on the current system.
************************************************************************

Information for developers:
ALLOCATE request failed for array "coeffs" in routine "wave_allocate_wv"
Current trace stack:
wave_allocate_wv
calculate_finite_basis_corr
check_elec_ground_state
castep

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1楼 2012-07-03 10:53:34

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fyh987

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4楼: Originally posted by mxl10000 at 2012-07-04 21:02:18
呵呵我的内存是4G的。。。要扩展了。。那请问您，我在优化的时候会提醒我：if you want to proceed with P1 symmetry choose NO.我选择的是no就会出现上述情况，选的YES就不会。为什么啊？还是内存的原因吗？...

说明晶格的对称性对运行的速度影响很大，我也遇到过，但是如果选择YES的话岂不是对称性改变了还是你想进行的结构吗