bertdupe / Matjes

MC and SD
GNU General Public License v3.0
6 stars 2 forks source link

crash with biquad and 2at/uc #124

Closed loudesplat closed 1 year ago

loudesplat commented 1 year ago

title says it all MWE:

simulation magnet-dynamics 

M_biq
1 1 1 -0.2d-3 #between atoms 1 and 1, shell 1, amplitude in eV

magnetic_J
1 1 1 5.7d-3     #between atoms 1 and 1, shell 1, amplitude in eVs

atomtypes 2
Fe  2.7 0.0 0.0 F #mu_s in mu_B, z*, m, phonons T/F
Ir  0.0 0.0 0.0 F
atoms 3
Fe 0.0  0.0   0.0 #element, x y z in lattice vectors
Fe 0.5 0.5 0.0
Ir 0.5 0.5 -0.7

#writting deleting
Energy_Distrib .F.
gra_fft .F.
gra_log .T.
gra_Beff .F.
gra_freq 1
min_Efreq 1
gra_topo .F.
calc_topo F
print_Econt T
energy_detail T

# parameters of the lattice
Periodic_log .T. .T. .F.
Nsize 2 2 1 
alat 1.0 1.0 1.0
lattice
1.0 0.0 0.0
0.0 1.732050807568877 0.0
0.0 0.0 1.0

#input for the dynamic
integration 2  (1: simple integration 2:Heun  3: SIB ) 
timestep 0.0000001 (fs)
duration 1 (in units of dt)
damping 0.1
bertdupe commented 1 year ago

problem solved on develop branch