Help! calculation error...

[qingfang]

When I began to calculate the graphene's density of state,something went wrong,the "log" file displays:

Calculating Eigenvalues    :
** Back Engine Exception 541 : Diagonalization error, overlap matrix not positive definite, try to increase interaction_max_range
** Location : mathutils.cpp:1037[/font]

I don't know where do the questions play.
I need your help.Thank you !!!

[zh]

Such error messages and problem has already mentioned in the manual. Please take a look at Page 122 on Atomistix ToolKit: Manual Version 10.8 for the part related to "NumericalAccuracyParameters". The possible solution is also given there.
http://quantumwise.com/documents/manuals/latest/ReferenceManual/XHTML/ref.numericalaccuracyparameters.html

[kstokbro]

under notes in the reference manual for numerical accuracy parameters it writes:

When setting interaction_max_range some matrix elements are set to zero. For very long ranged basis sets this can make the overlap matrix ill defined at certain k-points (i.e. it is not positive definite), in such cases the matrix diagonalization routine will give a segmentation fault. The cure is to change the interaction_max_range, i.e. either make it very large to include all long range elements, or make it small so no long range elements are included.

[qingfang]

when I caculated the transmission spectrum,there was some wrong in the progress
"terminate called after throwing an instance of 'std::bad_alloc'
  what():  St9bad_alloc
/opt/QuantumWise/atk-10.8.0/atkpython/bin/atkpython: line 3:  6565 已放弃               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 $*"
what's wrong in my caculation?

[zh]

when I caculated the transmission spectrum,there was some wrong in the progress
"terminate called after throwing an instance of 'std::bad_alloc'
  what():  St9bad_alloc

The memory of your computer was used up by your job. Possibly, the size of your system under study may be too large and it needs huge memory. One possible solution is to run your job in a parallel manner.