band structure and mulliken population

[dwh]

Hello! I calculate the band structure and mulliken population of the system of graphene above SiO2 or other systems,but I usually encouter some problems and the output files show:
(1) /gpfssan1/home/yshi/QuantumWise/atk-12.2.2/atkpython/bin/atkpython: line 3: 19465 Bus error               PSEUDOPOTENTIALS_PATH=$EXEC_DIR/../share/pseudopotentials PYTHONHOME=$EXEC_DIR/.. PYTHONPATH= LD_LIBRARY_PATH=$EXEC_DIR/../lib $EXEC_DIR/atkpython_exec $*
close failed: [Errno 116] Stale NFS file handle
(2) /gpfssan1/home/yshi/QuantumWise/atk-12.2.2/atkpython/bin/atkpython: line 3:  2110 Killed                  PSEUDOPOTENTIALS_PATH=$EXEC_DIR/../share/pseudopotentials PYTHONHOME=$EXEC_DIR/.. PYTHONPATH= LD_LIBRARY_PATH=$EXEC_DIR/../lib $EXEC_DIR/atkpython_exec $*
(3) /gpfssan1/home/yshi/QuantumWise/atk-12.2.2/atkpython/bin/atkpython: line 3: 19595 Bus error               PSEUDOPOTENTIALS_PATH=$EXEC_DIR/../share/pseudopotentials PYTHONHOME=$EXEC_DIR/.. PYTHONPATH= LD_LIBRARY_PATH=$EXEC_DIR/../lib $EXEC_DIR/atkpython_exec $*


How can I resolve these kinds of questions?  I hope you could help me to solve this problem. Thanks very much.

In addition, I could calculate the band structure of the system 2*2 times graphene unit cell above one SiO2 unit cell. If I replicate these system 2*2 times ,why can not I calculate its band structure ? The relevance py file is as follows

[Anders Blom]

I don't think this has anything to do with ATK. The error messages come from the system ("Stale NFS file handle"), perhaps you should run a disk check.

You don't state what the actual problem is with the band structure calculation (error message?) but if you repeat the system, the class for the BravaisLattice is changed from Hexagonal to UnitCell, and then the symmetry points are not recognized any more. You can however change it back to Hexagonal using Bulk Tools>Lattice Parameters in the Builder, after the repeat has been applied.