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各位老师好，我现在用dmol3进行三氧化二砷在Fe2O3表面的吸附氧化的过渡态搜索，是按下列步骤进行的： 一：找出三氧化二砷在Fe2O3表面最稳定的吸附构型作为反应的初始态IM1；找出五氧化二砷在Fe2O3表面最稳定的吸附构型作为反应的最终态FS。 二：通过初始态结构构型和最终态的构型大体找一个中间体,并对其进行结构优化得IM2。 三：用IM1作为反应物，IM2作为产物，用LST/QST进行过渡态搜索并进行频率计算。但是在计算的时候老报错，下面是outmol文件中的警告和报错。 #Warning: no global confinement specs in BASFILE Warning: Input k points are used for computing vibrational frequencies They must contain full non-symmetrized set for vibrations, no check is applied Warning: kpoints file must contain full - non-symmetrized set for vibrations, no check is applied Thermal smearing overrode tetrahedra Bloechl correction Warning: Hessian file is not present for requested vibrational restart. Warning: Existing Hessian file deleted. Warning: at least C1 SYM file should be there for optgeom Message: DMol3 job failed Error: DMol3 exiting Signal Caught: 2 Peak memory usage: 1063720 kB on current thread ... Calling mpi_abort ... Errors from parallel task 2: Peak memory usage: 1090420 kB on current thread ... Calling mpi_abort ... Errors from parallel task 3: Peak memory usage: 1090044 kB on current thread
... Calling mpi_abort ... 下图是计算的xcd文件。请问各位老师有没有解决方法啊
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发表于 2020-11-27 10:37:56
楼主