In the positions of your struct file there are some "rounding errors":
You should be able to find this from the error messages:
> 'ROTDEF' - atomposition of jatom 0.3745698 0.7784930 0.3455791
> 'ROTDEF' - atomposition of index 0.6254302 0.2215070 0.0955792
So look for these positions:
Dear Professor Blaha
I am trying to calculate supercell of KTiOPO4 but i ran into dstart
problem. The problem:
Error in DSTART
'ROTDEF' - no symmetry operation found.
'ROTDEF' - for jatom, index 1 2
'ROTDEF' - atomposition of jatom 0.3745698 0.7784930 0.3455791
'ROTDEF' - atomposition
Dear Professor Blaha
I am trying to calculate supercell of KTiOPO4 but i ran into dstart
problem. The problem:
Error in DSTART
'ROTDEF' - no symmetry operation found.
'ROTDEF' - for jatom, index 1 2
'ROTDEF' - atomposition of jatom 0.3745698 0.7784930 0.3455791
'ROTDEF' - atomposition
Dear Professor Blaha
I am trying to calculate supercell of KTiOPO4 but i ran into dstart
problem. The problem:
Error in DSTART
'ROTDEF' - no symmetry operation found.
'ROTDEF' - for jatom, index 1 2
'ROTDEF' - atomposition of jatom 0.3745698 0.7784930 0.3455791
'ROTDEF' - atomposition of inde
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