mirror of https://github.com/abinit/abinit.git
38 lines
1.4 KiB
Plaintext
38 lines
1.4 KiB
Plaintext
NormalMode
|
|
# Unit cell definition
|
|
brav 7 0
|
|
natom_unitcell 5
|
|
xred_unitcell 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.000000000e-01 5.000000000e-01 5.000000000e-01 0.000000000e+00 5.000000000e-01 5.000000000e-01 5.000000000e-01 0.000000000e+00 5.000000000e-01 5.000000000e-01 5.000000000e-01 0.000000000e+00
|
|
typat_unitcell 3 2 1 1 1
|
|
# Supercell definition
|
|
multiplicity 2.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 2.00
|
|
temperature 495.05
|
|
# Computation details
|
|
nstep_max 101
|
|
nstep_min 1
|
|
rcut 7.426
|
|
# Optional inputs
|
|
ngqpt2 2 2 2
|
|
TheEnd
|
|
|
|
# XG20191126 : the comparison of the omega.dat file has been suppressed, because on the new reference machine,
|
|
# the results were not reproducible. Strange ... And to be clarified ...
|
|
# t37omega.dat, tolnlines = 2, tolabs = 2e-5, tolrel = 1.01, fld_options = -medium;
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = atdep
|
|
#%% md_hist = t37_
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t37.abo, tolnlines = 1, tolabs = 0, tolrel = 0, fld_options = -medium;
|
|
#%% t37thermo.dat, tolnlines = 0, tolabs = 0, tolrel = 0, fld_options = -medium;
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 10
|
|
#%% [extra_info]
|
|
#%% authors = J. Bieder
|
|
#%% keywords = atdep
|
|
#%% description =
|
|
#%% test aTDEP
|
|
#%% topics = aTDEP
|
|
#%%<END TEST_INFO>
|