subject:"\[Wien\] 'ROTDEF' \- no symmetry operation found."

Re: [Wien] 'ROTDEF' - no symmetry operation found.

2015-08-27 Thread Peter Blaha

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:

[Wien] 'ROTDEF' - no symmetry operation found.

2015-08-26 Thread Marzieh Gh

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

[Wien] 'ROTDEF' - no symmetry operation found.

2015-08-26 Thread Marzieh Gh

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' -

[Wien] 'ROTDEF' - no symmetry operation found.

2015-08-26 Thread Marzieh Gh

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' -