mirror of https://github.com/abinit/abinit.git
61 lines
2.3 KiB
Plaintext
61 lines
2.3 KiB
Plaintext
##############################################################################
|
|
#Test for multibinit. Impose atom constraints for relaxation
|
|
##############################################################################
|
|
|
|
#---------------------------------------------------------------
|
|
#Print the model into XML file:
|
|
#---------------------------------------------------------------
|
|
prt_model = 0
|
|
|
|
|
|
ngqpt = 2 2 2 # Mesh of Q-points in the DDB (by default == 1 1 1)
|
|
dipdip = 1 #(Default is 1)recompute the dipole-dipole interaction.
|
|
|
|
dynamics = 2 # Molecular dynamic flag:
|
|
# 0 = default, do nothing,
|
|
# 12 = NVT simulation,
|
|
# 13 = NPT simulation.
|
|
ncell = 2 2 1 # Size of the supercell for the simulation
|
|
ntime = 20 # Number of step in the simulation.
|
|
nctime = 1 # NetCdf TIME between output of molecular dynamics informations (default = 1)
|
|
temperature = 300 # Temperature of the simulation (default = 325K).
|
|
dtion = 40 # Delta Time for IONs. Default is 100 , one atomic time unit is 2.418884e-17 seconds.
|
|
strtarget = 3*0 3*0 # Target the stress tensor (in GPA)
|
|
restartxf = -3 # RESTART from (X,F) history, see:
|
|
# http://www.abinit.org/doc/helpfiles/for-v7.10/input_variables/varrlx.html#restartxf
|
|
# In case of multibinit the best case are (need _HIST file):
|
|
# restartxf = -1 load all the previous time steps
|
|
# restartxf = -3 just load the last step of the previous dymanics
|
|
|
|
optcell = 2 # Relaxation of the cell (0 nothing,1 only acell (uniform), 2 acell+rprim)
|
|
|
|
natfix = 1
|
|
iatfix = 16
|
|
natfixx 2
|
|
iatfixx = 3 4
|
|
natfixy = 1
|
|
iatfixy = 5
|
|
natfixz = 3
|
|
iatfixz = 6 9 10
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = multibinit
|
|
#%% input_ddb = t102.ddb
|
|
#%% coeff_xml = t102_coeffs.xml
|
|
#%% [shell]
|
|
#%% pre_commands =
|
|
#%% iw_cp p4mbm.nc t102.abo_HIST.nc
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t102.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -hard;
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 4
|
|
#%% [extra_info]
|
|
#%% authors = M. M. Schmitt
|
|
#%% keywords = Effective potential, multibinit
|
|
#%% description =
|
|
#%% Impose a few random constraints to relaxation with Broyden and effective potential
|
|
#%% topics = LatticeModel,DynamicsMultibinit
|
|
#%%<END TEST_INFO>
|