STEPS 100 USEDIAG 2 DEBUG READVECTOR DUMPVECTOR CONVERGE 0.0001000000 0.000200000 BFGSCONV 0.000200000 MAXSTEP 0.1 MAXMAX 0.2 BFGSTS 50 5 20 0.0125 NOHESS CASTEPC 'srun -N 1 -n 10 castep.mpi' 'qge' ! CASTEPC 'mpirun -np 10 castep.mpi' 'qge' POINTS