# -------------------------------------------------------------
# Calculation Options
# -------------------------------------------------------------
option.timeLimit       = 2
option.maxSCFiteration = 400
option.precision       = 'real-med'

# -------------------------------------------------------------
# Unit Settings
# -------------------------------------------------------------
units.length = 'Angstrom'
units.energy = 'eV'

# -------------------------------------------------------------
# Domain Settings (Lattice Vectors and Boundaries)
# -------------------------------------------------------------
domain.latvec = [
[   12.300000     0.000000     0.000000        ];
[   -6.150000    10.652112     0.000000        ];
[    0.000000     0.000000    20.000000        ];
]
domain.boundary = [1,1,2]
domain.lowres   = 0.3

# -------------------------------------------------------------
# Functional and LibXC Information
# -------------------------------------------------------------
functional.libxc = true % required for vdW
functional.list  = {'XC_GGA_X_OPTPBE_VDW','XC_GGA_C_OP_PBE'}

# -------------------------------------------------------------
# Atomic and Elemental Information
# -------------------------------------------------------------
element(1).species   = 'C'
element(1).path      = './pseudos/C_ONCV_PBE_DZP.mat'
element(2).species   = 'N'
element(2).path      = './pseudos/N_ONCV_PBE_DZP.mat'
atom.xyz = 'ndg.xyz'

# ==============================================================
# ===================== STM-TERSOFF ============================
# ==============================================================

# -------------------------------------------------------------
# STM Calculation Input
# -------------------------------------------------------------
stm.ldos.in         = 'results/ndg_ldos'

# -------------------------------------------------------------
# General Calculation Information
# -------------------------------------------------------------
info.calculationType = 'stm-tersoff'
info.savepath        = 'results/ndg_stm'
info.outfile         = 'ndg_stm.out'

# -------------------------------------------------------------
# Scan mode
# -------------------------------------------------------------
stm.scanMode    = 'H'              

# -------------------------------------------------------------
# Height mode selection
# -------------------------------------------------------------
stm.heightMode  = 1                 
stm.h           = 14.42             
stm.h1          = 13.6              
stm.h2          = 13.9              
stm.npoints     = 10                

# -------------------------------------------------------------
# Geometric offset
# -------------------------------------------------------------
stm.zOffset     = 0                

# -------------------------------------------------------------
# Contrast / percentile
# -------------------------------------------------------------
stm.p           = 20

# -------------------------------------------------------------
# Bias integration 
# -------------------------------------------------------------
stm.bias.mode   = 'window'          
stm.bias.V      = -0.4              
            
# -------------------------------------------------------------
# Tiling and aesthetics
# -------------------------------------------------------------         
stm.m           = 3                 
stm.n           = 3                 
stm.colormapId  = 5                 
stm.outPrefix   = 'stm-N04'