error for help

[albatross]

Dear support,

For some reason my program stops working when I run the script of ATK11.2. The job exited after several seconds and shows the error below:

 terminate called after throwing an instance of 'MathException'
/home/zxgao/QuantumWise/atk-11.2.0/atkpython/bin/atkpython: line 3:  2733 Aborted                 PSEUDOPOTENTIALS_PATH=$EXEC_DIR/../share/pseudopotentials GPAW_SETUP_PATH=$EXEC_DIR/../share/gpaw-setups/ PYTHONHOME=$EXEC_DIR/.. PYTHONPATH= LD_LIBRARY_PATH=$EXEC_DIR/../lib $EXEC_DIR/atkpython_exec $*


In the output file :

Calculating Eigenvalues    :

** Back Engine Exception 541 : Diagonalization error, overlap matrix not positive definite, try to increase interaction_max_range
** Location : mathutils.cpp:1123

I increased interaction_max_range from 10 to 100, but it still doesn't work.   

So what's the problem and how can I solve it?
Thank the administrator very much.

[albatross]

Here is my script, thanks!

[Anders Blom]

You have atoms placed at equivalent positions. For instance, the two atoms

[  0.        ,  11.29926634,   1.94855371],
[  3.3752    ,  11.29926634,   1.94855371],

are actually in the same position, since the unit cell is 3.3752 Å in the A direction. There is one more such atom pair in the left electrode, as well as the right one, and the central region.

We should probably change or expand the error message to advise people to check for equivalent atoms (or even better, do it automatically ), when this error occurs.

[albatross]

I have got it! Thank you Very much !