bertdupe / Matjes

MC and SD
GNU General Public License v3.0
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error in min infdamp #132

Closed loudesplat closed 1 year ago

loudesplat commented 1 year ago

in the version on my branch (https://github.com/bertdupe/Matjes/commit/b2ee76e15444214d23d175a52e3d65242409b4b7) which calls get_eff_field before iterating. I tried to add allocate(F_eff(N_dim*N_cell),source=0.0d0)but also segfaults with stack smashing detected : terminated

input:

simulation minimize_infdamp

magnetic_J
1 1 1  41.6189d-3     # between atoms 1 and 1, shell 1, amplitude in eV  
1 1 2  14.4771d-3     # between atoms 1 and 1, shell 2, amplitude in eV,etc
1 1 3  8.77002d-3
1 1 4  6.20242d-3

magnetic_anisotropy
1  0.0 1.0 0.0 0.15d-3 #-0.63151d-3
1  1.0 0.0 0.0 0.18d-3 

magnetic_D
1 1 2 1 0.72247d-3

#DDI
mag_dip_use T
mag_dip_fft T
mag_dip_period_cut 5 5  1

atomtypes  2
Fe 2.5517 0.0 0.0 F 0 # atom type: (name, mag. moment, mass, charge, displacement, number TB-orb.)
Ir 0.0 0.0 0.0 F 0

atoms 3
Fe 0.0 0.0 0.0
Fe 0.5 0.5 0.5
Ir 0.5 0.5 -0.7

gra_topo .F.
Periodic_log .T. .T. .F.
gra_fft .F.
gra_log .T.
gra_Beff .T.
gra_freq 1000
Efreq 1000
CalTheta .F.
Energy_Distrib .F.
energy_detail .T. 
print_Econt .T.
calc_topo .F.

# parameters of the lattice
Nsize 60 60 1
alat 0.2733 0.2733 0.354
lattice
0.816496580927726 -0.5773502691896257 0.0     # a_11 a_12 a_13
0.816496580927726 0.5773502691896257 0.0      # a_21 a_22 a_23
0.0 0.0 1.0                                          # a_31 a_32 a_33

#minimize
min_Efreq 100
convergence_criteria 1.0d-10

init:

configuration_magnetic spiral
# vector of the SS and 2 vectors for the polarization
qvec_magnetic 0.0 0.0 0.0
Rq_magnetic 0.0 0.0 1.0
Iq_magnetic 1.0 0.0 0.0

image image

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loudesplat commented 1 year ago

false alarm, it works on my branch on github, something wrong with my working version but fixed