mirror of https://github.com/abinit/abinit.git
42 lines
1.4 KiB
Plaintext
42 lines
1.4 KiB
Plaintext
NormalMode
|
|
#DEFINE_UNITCELL
|
|
brav 3 3
|
|
natom_unitcell 2
|
|
xred_unitcell 0.0 0.0 0.0 -0.2022 0.2022 0.5
|
|
typat_unitcell 1 1
|
|
ntypat 1
|
|
amu 2.38028900E+02
|
|
#DEFINE_SUPERCELL
|
|
rprimd 21.4400000 0.0000000 0.0000000 0.0000000 22.1720000 0.0000000 0.0000000 0.0000000 27.9840000
|
|
multiplicity 4 4 0 -2 2 0 0 0 3
|
|
natom 96
|
|
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
|
|
temperature 50
|
|
#DEFINE_COMPUTATIONAL_DETAILS
|
|
nstep_max 20
|
|
nstep_min 1
|
|
rcut 10.72
|
|
#OPTIONAL_INPUT_VARIABLES
|
|
use_ideal_positions 1
|
|
enunit 3
|
|
TheEnd
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = atdep
|
|
#%% md_hist = tatdep1_3
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% tatdep1_3.abo, tolnlines = 1, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium;
|
|
#%% tatdep1_3omega.dat, tolnlines = 5, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium;
|
|
#%% tatdep1_3thermo.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
|
|
#%% topics = aTDEP
|
|
#%%<END TEST_INFO>
|