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yangger

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虫号: 1226591
注册: 2011-03-09
专业: 凝聚态物性 II ：电子结构

[求助] 最近用castep计算一晶体老是失败，已有6次了，求原因：

其他计算都没有问题，只是对这个材料（但3个月前计算的就没有问题）
现在投了5,6次都是计算了2,3天后说计算失败，没说具体原因，只是在castep文件中出现：

-------------------------------
                           Symmetry and Constraints
                        -------------------------------

                  Number of symmetry operations =          8
      There are no ionic constraints specified or generated for this cell
                  Maximum deviation from symmetry = 0.479838E-14    ANG
            Point group of crystal =    6: C2v, mm2, 2 mm
         Set iprint > 1 for details on symmetry rotations/translations

                     Centre of mass is NOT constrained

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

                     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                            890.8 MB       0.0 MB |
| Electronic energy minimisation requirements       1112.8 MB    646.1 MB |
|                                              ----------------------------- |
| Approx. total storage required per node          2003.6 MB    646.1 MB |
|                                                                            |
| Requirements will fluctuate during execution and may exceed these estimates |
+-----------------------------------------------------------------------------+

[ Last edited by yangger on 2011-12-7 at 16:47 ]

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