mirror of https://github.com/abinit/abinit.git
61 lines
1.1 KiB
Plaintext
61 lines
1.1 KiB
Plaintext
# Hydrogen diatomic molecule for built-in tests--broyden minimization
|
|
builtintest 1
|
|
|
|
acell 12 10 10
|
|
diemac 1.0d0 diemix 0.5d0
|
|
ecut 4.5
|
|
|
|
ionmov 2
|
|
densfor_pred 1
|
|
|
|
istatr 99
|
|
|
|
kptopt 0
|
|
kpt 3*0.25
|
|
natom 2
|
|
nband 1
|
|
|
|
nkpt 1
|
|
nline 3
|
|
nstep 7
|
|
nsym 8
|
|
ntime 5
|
|
ntypat 1
|
|
occ 2
|
|
occopt 0
|
|
|
|
prtvol 10
|
|
|
|
rprim 1 0 0 0 1 0 0 0 1
|
|
symrel 1 0 0 0 1 0 0 0 1
|
|
-1 0 0 0 1 0 0 0 1
|
|
1 0 0 0 -1 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 1
|
|
1 0 0 0 1 0 0 0 -1
|
|
-1 0 0 0 1 0 0 0 -1
|
|
1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 -1 0 0 0 -1
|
|
tnons 24*0
|
|
toldff 5.0d-6
|
|
tolmxf 5.0d-5
|
|
typat 2*1
|
|
wtk 1
|
|
xcart -0.385 0 0 0.385 0 0 Angstrom
|
|
znucl 1.0
|
|
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "PseudosGTH_pwteter/01h.pspgth"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% no_check = yes
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 1
|
|
#%% [extra_info]
|
|
#%% keywords = NC
|
|
#%% description = H2 molecule, determination of the H-H distance by the Broyden algorithm.
|
|
#%%<END TEST_INFO>
|