Math Exception Error - reg.

[hari16]

Dear sir,

when i use two different metals( example : au as left electrode and ag as right electrode) as electrode in two probe molecular junction configuration, i am getting following error.
 
[student@localhost electrode]$ mpiexec -n 4 atkpython test1.py > test1.log
terminate called after throwing an instance of 'MathException'
terminate called after throwing an instance of 'MathException'
terminate called after throwing an instance of 'MathException'
/opt/QuantumWise/atk-11.8.2/atkpython/bin/atkpython: line 3: 14320 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 $*
terminate called after throwing an instance of 'MathException'
[student@localhost electrode]$

Pls find the script file attached herewith (very sorry for not attaching the file in previous case). Please kindly consider my case and help me to solve the problem, as i am new to work in this tool.

[Anders Blom]

At what point does the error appear? I starts up fine, so it's probably nothing related to the configuration. I note you are using an older version, you should try 12.8, recently released.

PS: Please don't recycle threads, make a new for each new discussion

[hari16]

Dear sir,

When it about to execute transmission spectra i get this error. I got dos result for 0v but it cant execute transmission spectra for 0v.

[Anders Blom]

Try using RecursionSelfEnergy instead of KrylovSelfEnergy.

Note that you are not really approaching the finite bias calculation correctly. See http://quantumwise.com/publications/tutorials/mini-tutorials/98 for tips on how to do an I-V curve.

[zh]

The problem can be solved by the following modification in the script file:

basis_set = [
    GGABasis.Silver_SingleZetaPolarized,
    GGABasis.Gold_SingleZetaPolarized,
    GGABasis.Iron_DoubleZetaPolarized,
    ]

or
basis_set = [
    GGABasis.Silver_DoubleZetaPolarized,
    GGABasis.Gold_DoubleZetaPolarized,
    GGABasis.Iron_DoubleZetaPolarized,
    ]