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[交流]
【求助】新手求助：怎样构造含有三种元素的晶体结构
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刚开始学习MS什么都不懂。所以请教各位大侠怎么样构造含有三种元素的晶体结构。例如： 这种化合物怎样构建它的晶体结构啊？？？     |
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照着这样做了。但是不知道有没有成功了。用label里面显示elementsymbol好像都是N原子，没有看见C原子。但是计算enegry时得到的答案是这样的： ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 4.9470000 0.0000000 0.0000000 1.2701001 0.0000000 0.0000000 0.0000000 4.9470000 0.0000000 0.0000000 1.2701001 0.0000000 0.0000000 0.0000000 3.0360000 0.0000000 0.0000000 2.0695604 Lattice parameters(A) Cell Angles a = 4.947000 alpha = 90.000000 b = 4.947000 beta = 90.000000 c = 3.036000 gamma = 90.000000 Current cell volume = 74.299448 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 8 Total number of species in cell = 3 Max number of any one species = 4 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x C 1 0.000000 0.000000 0.000000 x x C 2 0.500000 0.500000 0.500000 x x N 1 0.000000 0.000000 0.000000 x x N 2 0.500000 0.500000 0.500000 x x Ti 1 0.304780 0.304780 0.000000 x x Ti 2 -0.304780 -0.304780 0.000000 x x Ti 3 0.195220 0.804780 0.500000 x x Ti 4 0.804780 0.195220 0.500000 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Mixture Fractional coordinates of atoms Components Weights x x atoms u v w x x------------------------------------------------------------------x x 1 0.000000 0.000000 0.000000 C 0.050000 x x N 0.950000 x x 2 0.500000 0.500000 0.500000 C 0.050000 x x N 0.950000 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU C 12.0109997 N 14.0070000 Ti 47.9000015 Electric Quadrupole Moment (Barn) C 0.0332700 Isotope 11 N 0.0204400 Isotope 14 Ti 0.3020000 Isotope 47 Files used for pseudopotentials: C C_00PBE.usp N N_00PBE.usp Ti Ti_00PBE.usp ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 5 5 8 Number of kpoints used = 24 +++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Number Fractional coordinates Weight + +-----------------------------------------------------+ + 1 0.400000 0.400000 0.437500 0.0400000 + + 2 0.400000 0.400000 0.312500 0.0400000 + + 3 0.400000 0.400000 0.187500 0.0400000 + + 4 0.400000 0.400000 0.062500 0.0400000 + + 5 0.400000 0.200000 0.437500 0.0800000 + + 6 0.400000 0.200000 0.312500 0.0800000 + + 7 0.400000 0.200000 0.187500 0.0800000 + + 8 0.400000 0.200000 0.062500 0.0800000 + + 9 0.400000 0.000000 0.437500 0.0400000 + + 10 0.400000 0.000000 0.312500 0.0400000 + + 11 0.400000 0.000000 0.187500 0.0400000 + + 12 0.400000 0.000000 0.062500 0.0400000 + + 13 0.200000 0.200000 0.437500 0.0400000 + + 14 0.200000 0.200000 0.312500 0.0400000 + + 15 0.200000 0.200000 0.187500 0.0400000 + + 16 0.200000 0.200000 0.062500 0.0400000 + + 17 0.200000 0.000000 0.437500 0.0400000 + + 18 0.200000 0.000000 0.312500 0.0400000 + + 19 0.200000 0.000000 0.187500 0.0400000 + + 20 0.200000 0.000000 0.062500 0.0400000 + + 21 0.000000 0.000000 0.437500 0.0100000 + + 22 0.000000 0.000000 0.312500 0.0100000 + + 23 0.000000 0.000000 0.187500 0.0100000 + + 24 0.000000 0.000000 0.062500 0.0100000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++ ------------------------------- Symmetry and Constraints ------------------------------- Number of symmetry operations = 16 There are no ionic constraints specified or generated for this cell Maximum deviation from symmetry = 0.274614E-15 ANG Point group of crystal = 15: D4h, 4/mmm, 4/m 2/m 2/m Set iprint > 1 for details on symmetry rotations/translations Centre of mass is NOT constrained Number of cell constraints= 4 Cell constraints are: 1 1 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 34.1 MB 31.8 MB | | Electronic energy minimisation requirements 6.2 MB 3.1 MB | | ----------------------------- | | Approx. total storage required per node 40.4 MB 34.9 MB | | | 请问这个到底有没有成功了啊？？？？  |
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