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param.ini.20130830.ver7
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param.ini.20130830.ver7
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# Version 7.0
# HISTORY
# 2012.4.18 Add gensym.py support
# 2012.4.20 Add fft2mg_mode and fft2mg_interp
# 2012.4.22 Add [Algorithm] section
# 2012.4.24 Add dielectric_constant, charge_distribution to [Algorithm].
# Delete isAnnealed from [Model].
# 2012.10.10 Break compatability with previous version. Only for scftpy use. Move Ms from [Model] to [Grid].
# 2012.10.11 Currently, only supports one type of chain.
# 2012.11.08 Add BC support.
# 2013.06.24 Add q_file.
# 2013.07.31 Compatible with scftpy/bulk.
# 2013.08.30 Compatible with scftpy/scripts/gen_param.py
# NOTES
# 1. Commends can be added as a "#"-leading-line.
# 2. Key and value should be comparted by a equal sign, and all blank character between keys and values will be neglected automatically.
# 2.1 The trailing whitespaces may cause serious problem, they should be removed carefully. (Note added by Yi-Xin Liu)
# 2.2 Support section name. Section name is enclosed by square bracket.
# 3. No difference will be caused by changing the suquences of the parameters.
# 4. The version of this file (param.ini) should be the same as the version of the script paramx.
# 5. BC vector is [a,b,c] where
# a du/dx + b u = c
# 6. Enjoy.
# Seed 1333755667
[Model]
n_block = 2
N = 100
a = [0.7, 0.7]
f = [0.5, 0.5]
chiN = [15]
graft_density = 0.15
excluded_volume = 100.0
BC_left = Robin
BC_coefficients_left = [1.0, 0.1, 0]
BC_right = Robin
BC_coefficients_right = [1.0, -0.1, 0]
[UnitCell]
CrystalSystemType = Cubic
SymmetryGroup = Im-3m
a = 3.71
b = 3.71
c = 2.968
alpha =
beta =
gamma =
N_list = []
c_list = [16384, 18, 5, 1]
[Grid]
dimension = 3
Lx = 32
Ly = 32
Lz = 24
Ms = 61
lam = [0.01, 0.01, 0.1]
field_data = field_in.mat
[Algorithm]
dielectric_constant = 1
charge_distribution = 1
density_integration = 1
fft2mg_mode = 0
fft2mg_interp = 1
[SCFT]
base_dir = .
data_file = scft_out
param_file = param_out
q_file = q_out
min_iter = 100
max_iter = 2000000
is_display = true
is_save_data = true
is_save_q = False
display_interval = 5000000
record_interval = 10
save_interval = 50000
thresh_H = 1.0e-6
thresh_residual = 1.0e-6
thresh_incomp = 1.0e-6
[Batch]
section = UnitCell
name = DL
name_min = 0.8
name_step = 0.2
var = c
min = 2.968
step = 0.742
max = 11.130
[xscft]
nodeFile = nodes
activeBatchPath = /export/home/lyx/simulation/active_batch/
exeName = ABSe_ps_mud_pbc
exePath = /export/home/lyx/opt/lyx/polyorder/build/bin/
dataPath = .
dataPathSuffix = -0
batchScriptVar = s
batchScriptMin = 0.0
batchScriptStep = 0.01
batchScriptMax = 0.1
waitTime = 600