##############################################################################
#Test for multibinit, read xml  and run spin dynamics. MvT calculation.
##############################################################################
prt_model = 0

#--------------------------------------------------------------
#Monte carlo / molecular dynamics
#--------------------------------------------------------------
dynamics =  0    ! disable molecular dynamics

ncell =   6 6 6  ! size of supercell. Is it too small?
#-------------------------------------------------------------
#Spin dynamics
#------------------------------------------------------------
spin_dynamics=1  ! enable spin dynamics
spin_mag_field= 0.0 0.0 0.0   ! external magnetic field
spin_ntime_pre =10000          ! warming up steps. Is it enough?
spin_ntime =10000             ! number of steps. Is it enough?
spin_nctime=100               ! number of  time steps between two nc file write
spin_dt=1e-16 s               ! time step. Is it too small?
spin_init_state = 3           ! User specified initial state. 
spin_init_qpoint=  0 0 0      ! Initial spin wave vector set to 0. FM. May casuse some trouble

spin_var_temperature=1        ! switch on variable temperature calculation
spin_temperature_start=0      ! starting point of temperature
spin_temperature_end=900      ! ending point of temperature. smaller than Neel T?
spin_temperature_nstep= 10    ! number of temperature steps. Enough?

spin_sia_add = 1              ! add a single ion anistropy (SIA) term?
spin_sia_k1amp = 1e-6         ! amplitude of SIA (in Ha), how large should be used?
spin_sia_k1dir = 0.0 0.0 1.0  ! direction of SIA

spin_calc_thermo_obs = 1      ! calculate thermodynamics related observables

randomseed = 111111             ! DO NOT set randomseed. It is only for testing the code.

##############################################################
# This section is used only for regression testing of ABINIT #
##############################################################
## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = multibinit
#%% exclude_builders = eos_intel_2023_cmake
#%% need_cpp_vars = HAVE_XML
#%% spin_pot = tmulti5_2.xml
#%% coeff_xml = no
#%% exec_args = --F03
#%% [files]
#%% files_to_test = 
#%%   tmulti5_2.abo, tolnlines = 4, tolabs = 1e+2, tolrel = 0.4, fld_options = -medium;
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = X. He
#%% keywords = Effective potential, multibinit, spinpot
#%% description = 
#%%   read xml  and run spin dynamics. MvT calculation. 
#%%   LaFeO3 Pnma with U(Fe)=4 eV; PBEsol; exchange parameter generated with TB2J.  
#%%   Parameters in this file does not give reasonable results and should be
#%%   tuned, which is designed for the tutorial. It also serve the purpose  of
#%%   limiting the test run to a short enough time.
#%% topics = SpinDynamicsMultibinit
#%%<END TEST_INFO>