mirror of https://github.com/abinit/abinit.git
51 lines
1.7 KiB
Plaintext
51 lines
1.7 KiB
Plaintext
NormalMode
|
|
#DEFINE_UNITCELL
|
|
brav 7 -3
|
|
natom_unitcell 1
|
|
xred_unitcell 0.0 0.0 0.0
|
|
typat_unitcell 1
|
|
ntypat 1
|
|
amu 1.96966540E+02
|
|
#DEFINE_SUPERCELL
|
|
rprimd 30.3576000 0.0000000 0.0000000 0.0000000 30.3576000 0.0000000 0.0000000 0.0000000 30.3576000
|
|
multiplicity -4 4 4 4 -4 4 4 4 -4
|
|
natom 256
|
|
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1
|
|
temperature 300
|
|
#DEFINE_COMPUTATIONAL_DETAILS
|
|
nstep_max 20
|
|
nstep_min 1
|
|
rcut 15.1788
|
|
#OPTIONAL_INPUT_VARIABLES
|
|
use_weights 1
|
|
use_ideal_positions 1
|
|
order 4 5. 5.
|
|
TheEnd
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = atdep
|
|
#%% exclude_builders = alps_intel_2025_elpa
|
|
#%% md_hist = t35
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t35.abo, tolnlines = 1, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium;
|
|
#%% t35omega.dat, tolnlines = 5, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium;
|
|
#%% t35thermo.dat, tolnlines = 5, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium;
|
|
#%% t35thermo3.dat, tolnlines = 5, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium;
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 10
|
|
#%% [extra_info]
|
|
#%% authors = F. Bottin & J. Bouchet
|
|
#%% keywords = atdep
|
|
#%% description =
|
|
#%% test aTDEP (4th order)
|
|
#%% Gold (fcc) with 256 atoms at T = 300 K. With reweighting.
|
|
#%% topics = aTDEP
|
|
#%%<END TEST_INFO>
|