Issues of geometry and space group.
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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
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Hi Mones!
In order to fix this issue you need to select a different standard shift to the origin option. In the third line of the input, where is normal to include three zeros, you should change the last zero to one (like this: 0 0 1). As stated in the manual, this will select the first setting for the shift as available according to the International Tables. As far as I know, the best way to know when you need to use this option is to always initially perform a geometry test (TESTGEOM keyword), visualize the system, and consider this change from 0 to 1 as a possible solution if the rest of the geometrical data (space group, cell parameters) are consistent with your expected system.
I'm attaching back the input including this change (tppvo1_fm_fullopt.d12). An initial test run seems to indicate you might also need additional instructions in order to correctly handle the system's symmetry along with the spin configuration you are trying to use. For this, refer to the manual (ATOMSPIN keyword, page 99): the current output (tppvo1_fm_fullopt.out) will give you some hint in how you should modify the symmetry of your system (MODISYMM keyword) in order to use your current spin configuration. Or if you don't want to keep any symmetry operation, you might as well remove all of it (SYMMREMO keyword). I might suggest to post another issue if you have further problems with this.
Let me know if this solves you current problem, as well as any further question
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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.
