mirror of https://github.com/abinit/abinit.git
43 lines
2.0 KiB
Plaintext
43 lines
2.0 KiB
Plaintext
NormalMode
|
|
#DEFINE_UNITCELL
|
|
brav 3 0
|
|
natom_unitcell 4
|
|
xred_unitcell 0.4165 0.25 0.1185 -0.4165 -0.25 -0.1185 -0.0835 0.25 0.3815 0.0835 -0.25 -0.3815
|
|
typat_unitcell 1 1 1 1
|
|
ntypat 1
|
|
amu 2.69815390E+01
|
|
#DEFINE_SUPERCELL
|
|
rprimd 25.6846728 0.0000000 0.0000000 0.0000000 24.6770919 0.0000000 0.0000000 0.0000000 19.5801877
|
|
multiplicity 3 0 0 0 3 0 0 0 4
|
|
natom 144
|
|
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 1 1 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 5.00000000E+02
|
|
#DEFINE_COMPUTATIONAL_DETAILS
|
|
nstep_max 20
|
|
nstep_min 1
|
|
rcut 9.79
|
|
#OPTIONAL_INPUT_VARIABLES
|
|
use_ideal_positions 0
|
|
enunit 1
|
|
TheEnd
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = atdep
|
|
#%% md_hist = t03
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t03.abo, tolnlines = 1, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium;
|
|
#%% t03omega.dat, tolnlines = 5, tolabs = 2.e-3, tolrel = 1.e-4, fld_options = -medium;
|
|
#%% t03thermo.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 (2nd order)
|
|
#%% Aluminum (orthorombic with 4 atoms) with 144 atoms at T = 500 K.
|
|
#%% topics = aTDEP
|
|
#%%<END TEST_INFO>
|