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mxl10000

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强力边锋

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专业: 金属材料表面科学与工程

[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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