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mones19undefined

mones19

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  • Issues of geometry and space group.
    mones19undefined mones19

    Thank you very much. Now it works without any issue. I was not aware of the necessity to change this parameter as I did not encounter any issue with other calculations I have done due to it being 0 0 0.


  • Issues of geometry and space group.
    mones19undefined mones19

    I have issues with the attached geometry input file. CRYSTAL says some atoms are too close even though the geometry has no issue when the original cif file is visualized. I also noticed the V and O atoms that sits on the C4 axis of the point group are duplicated 8 times. Since the space group is P4/n, having 8 different coordinates does make sense because there are 8 symmetry operation. But since they sit specifically on the rotation axis, some of the operation result in the same equivalent position but the primitive unit cell in the crystal output shows 8 different V atoms. I have never encountered this issue and I am not sure if this is the issue of my input file or something else. I have attached the input file and the output file. TPPVO1_FM_fullopt.d12 TPPVO1_FM_fullopt.txt opt_geom.cif


  • Imaginary frequencies
    mones19undefined mones19

    I am getting multiple imaginary frequencies due to methyl rotational modes.
    I tried different functional/basis set and tightening the geometry optimization convergence but still imaginary frequencies persistently appear. What other options might solve the imaginary frequency issue?

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