# ---------------------------------------------------------------------------
# RECONSTRUCTED ALM input for PRL 114, 095501 (2015).
#
# The original input_alm.txt in the working directory was OVERWRITTEN on
# 2016-05-16 by a later, unrelated re-fit.  This file was rebuilt from the
# verbatim input echo in the Dec-2014 ALM log shipped alongside it
# (alm_harm.log / alm_anharm.log, ALAMODE 0.9.2), and the &position block was
# verified byte-identical to the 2014 POSCAR used for the DFT runs.
# Running it with ALAMODE 0.9.2 reproduces the shipped .xml/.fcs files.
# ---------------------------------------------------------------------------

&general
PREFIX = BGG_cell0_harm0.02
MODE = fitting
NAT = 54; NKD = 3
KD = Ba Ga Ge
/

&interaction
NORDER = 1
/

&cell
 20.7
  1.0 0.0 0.0
  0.0 1.0 0.0
  0.0 0.0 1.0
/

&cutoff
Ba-Ba None
Ba-Ga None
Ba-Ge None
Ga-Ga None
Ga-Ge None
Ge-Ge None
/

&fitting
NDATA = 18
DFILE = disp_harm0.02.dat
FFILE = force_harm0.02.dat
ICONST = 1
/

&position
1   0.0000000000000000  0.0000000000000000  0.0000000000000000
1   0.5000000000000000  0.5000000000000000  0.5000000000000000
1   0.2500000000000000  0.5000000000000000  0.0000000000000000
1   0.7500000000000000  0.5000000000000000  0.0000000000000000
1   0.0000000000000000  0.2500000000000000  0.5000000000000000
1   0.0000000000000000  0.7500000000000000  0.5000000000000000
1   0.5000000000000000  0.0000000000000000  0.2500000000000000
1   0.5000000000000000  0.0000000000000000  0.7500000000000000
2   0.1857246667577519  0.1857246667577519  0.1857246667577519
2   0.8142753332422481  0.8142753332422481  0.1857246667577519
2   0.8142753332422481  0.1857246667577519  0.8142753332422481
2   0.1857246667577519  0.8142753332422481  0.8142753332422481
2   0.6857246667577519  0.6857246667577519  0.3142753332422482
2   0.3142753332422482  0.3142753332422482  0.3142753332422482
2   0.6857246667577519  0.3142753332422482  0.6857246667577519
2   0.3142753332422482  0.6857246667577519  0.6857246667577519
2   0.8142753332422481  0.8142753332422481  0.8142753332422481
2   0.1857246667577519  0.1857246667577519  0.8142753332422481
2   0.1857246667577519  0.8142753332422481  0.1857246667577519
2   0.8142753332422481  0.1857246667577519  0.1857246667577519
2   0.3142753332422482  0.3142753332422482  0.6857246667577519
2   0.6857246667577519  0.6857246667577519  0.6857246667577519
2   0.3142753332422482  0.6857246667577519  0.3142753332422482
2   0.6857246667577519  0.3142753332422482  0.3142753332422482
3   0.2500000000000000  0.0000000000000000  0.5000000000000000
3   0.7500000000000000  0.0000000000000000  0.5000000000000000
3   0.5000000000000000  0.2500000000000000  0.0000000000000000
3   0.5000000000000000  0.7500000000000000  0.0000000000000000
3   0.0000000000000000  0.5000000000000000  0.2500000000000000
3   0.0000000000000000  0.5000000000000000  0.7500000000000000
3   0.0000000000000000  0.3067974385825479  0.1177654115750615
3   0.0000000000000000  0.6932025614174520  0.1177654115750615
3   0.0000000000000000  0.3067974385825479  0.8822345884249383
3   0.0000000000000000  0.6932025614174520  0.8822345884249383
3   0.1177654115750615  0.0000000000000000  0.3067974385825479
3   0.1177654115750615  0.0000000000000000  0.6932025614174520
3   0.8822345884249383  0.0000000000000000  0.3067974385825479
3   0.8822345884249383  0.0000000000000000  0.6932025614174520
3   0.3067974385825479  0.1177654115750615  0.0000000000000000
3   0.6932025614174520  0.1177654115750615  0.0000000000000000
3   0.3067974385825479  0.8822345884249383  0.0000000000000000
3   0.6932025614174520  0.8822345884249383  0.0000000000000000
3   0.8067974385825480  0.5000000000000000  0.3822345884249385
3   0.1932025614174521  0.5000000000000000  0.3822345884249385
3   0.8067974385825480  0.5000000000000000  0.6177654115750617
3   0.1932025614174521  0.5000000000000000  0.6177654115750617
3   0.5000000000000000  0.6177654115750617  0.1932025614174521
3   0.5000000000000000  0.6177654115750617  0.8067974385825480
3   0.5000000000000000  0.3822345884249385  0.1932025614174521
3   0.5000000000000000  0.3822345884249385  0.8067974385825480
3   0.6177654115750617  0.8067974385825480  0.5000000000000000
3   0.6177654115750617  0.1932025614174521  0.5000000000000000
3   0.3822345884249385  0.8067974385825480  0.5000000000000000
3   0.3822345884249385  0.1932025614174521  0.5000000000000000
/
