TIGHTCONV 1.0D-7
SLOPPYCONV 1.0D-6
EDIFF 1.0D-5
DUMPINT -1
CENTRE
SAVE 100
MAXIT 1000 1000
RADIUS 8.0
comment NEWRESTART 10
TEMPERATURE 0.05
STEP 1.5 0.0
RANDMULTIPERM 1
FIXSTEP
QALCS 5 10
QALCS_SURF
SPECLABELS Cu Ag Au
PRINT_PTGRP
comment MGupta pars: A p q xi r0
comment Wu et al. J.Phys.Chem.A 115, 13316 (2011)
MGUPTA 3  0.0855 10.960 2.2780 1.2240 2.5562  ! Cu-Cu
MGUPTA    0.0980 10.700 2.8050 1.2274 2.7224  ! Cu-Ag
MGUPTA    0.1539 11.050 3.0475 1.5605 2.5562  ! Cu-Au
MGUPTA 12  0.1028 10.928 3.1390 1.1780 2.8885  ! Ag-Ag
MGUPTA    0.1490 10.494 3.6070 1.4874 2.8864  ! Ag-Au
MGUPTA 30  0.2061 10.229 4.0360 1.7900 2.8843  ! Au-Au
STEPS 20000 1.0
TARGET -181.6368869
