mirror of https://github.com/abinit/abinit.git
95 lines
2.3 KiB
Plaintext
95 lines
2.3 KiB
Plaintext
# CO molecule test the getwfk in ETSF
|
|
# Application to the hgrid convergence.
|
|
|
|
#Definition of the SCF procedure
|
|
nstep 2 # unrealistic value, only used for tests
|
|
tolwfr 1.0d-4 # Tolerence on gradient norm, physical value
|
|
nwfshist 8 # Wavefunction DIIS
|
|
iscf 0 # Mixing value for wavelets
|
|
|
|
# Force symetries
|
|
nsym 1
|
|
symrel 1 0 0 0 1 0 0 0 1
|
|
|
|
#Definition of the unit cell
|
|
acell 25 20 20
|
|
rprim
|
|
1. 0. 0.
|
|
0. 1. 0.
|
|
0. 0. 1.
|
|
|
|
natom 2
|
|
|
|
nband 5
|
|
|
|
# WVL
|
|
usewvl 1
|
|
wvl_hgrid1 0.6 # Very high value, unphysical.
|
|
wvl_hgrid2 0.55
|
|
wvl_hgrid3 0.5
|
|
wvl_hgrid4 0.45
|
|
wvl_crmult 4.5 # Quite nice physical value
|
|
wvl_frmult 8.
|
|
wvl_nprccg 15
|
|
wvl_bigdft_comp 1 #to follow the BigDFT workflow
|
|
icoulomb 1 # Use Poisson solver
|
|
optforces 0 # Don't compute the forces inside the SCF loop
|
|
optstress 0 # Don't compute stress (required for wavelets)
|
|
nscforder 14 # order of wavelet for Poisson solver
|
|
|
|
|
|
#Definition of the k-point grid
|
|
ngkpt 1 1 1
|
|
nshiftk 1
|
|
shiftk 0. 0. 0.
|
|
istwfk 1
|
|
|
|
#Definition of the atom types
|
|
ntypat 2
|
|
znucl 6 8
|
|
|
|
#Definition of the atoms
|
|
typat 1 2
|
|
|
|
#Geometric positions
|
|
xcart
|
|
4. 2.5 2.5
|
|
6. 2.5 2.5
|
|
|
|
#Exchange-correlation functional
|
|
ixc 1 # LDA Teter Pade parametrization
|
|
|
|
#Definition of the planewave basis set
|
|
ecut 5
|
|
|
|
# Input/output
|
|
#ndtset 4 # XG090719 Original value. However, causing crash when the switch from abinis to abinit (paral) occurred
|
|
# on the following machines : testf+gcc44.0 , chpit + intel 11.1
|
|
ndtset 2 # XG090719 With this value, things seem OK.
|
|
getwfk -1 # Restart from previous wave-functions.
|
|
prtden 0 # Don't print the density
|
|
prtwf 1 # Output the wave-functions
|
|
iomode 3 # ETSF IO access
|
|
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "PseudosGTH_pwteter/06c.pspgth, PseudosGTH_pwteter/08o.pspgth"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% need_cpp_vars = HAVE_ETSF_IO
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t18.out, tolnlines = 0, tolabs = 1.320e-10, tolrel = 1.174e-13
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 1
|
|
#%% [extra_info]
|
|
#%% authors = D. Caliste
|
|
#%% keywords = ETSF_IO
|
|
#%% description =
|
|
#%% CO molecule to test the ETSF restart inside several datasets, also test the
|
|
#%% reformating of wavelets after wvl_hgrid changed (need compilation with --enable-bigdft).
|
|
#%% topics = Wavelets
|
|
#%%<END TEST_INFO>
|