# Oxygen molecule, treated with varying occupation numbers, with LDA.
ndtset 5
#GS
xred1 0.0 0.0 0.1155 0.0 0.0 -0.1155
xred2 0.0 0.0 0.11545 0.0 0.0 -0.1155
xred3 0.0 0.0 0.11555 0.0 0.0 -0.1155
tolwfr1 1.d-22 tolwfr2 1.d-22 tolwfr3 1.d-22
nstep1 30 nstep2 15 nstep3 15
nsym1 1 nsym2 1 nsym3 1
getwfk1 0
#RF
rfphon4 1 rfatpol4 1 1 rfdir4 0 0 1
nqpt4 1 qpt4 0.0 0.0 0.0
tolvrs4 1.d-10
#RF
rfphon5 1 rfatpol5 1 1 rfdir5 0 0 1
nqpt5 1 qpt5 0.0 0.0 0.0
tolvrs5 1.d-10
frzfermi5 1
#Common data
acell 6.5 6.5 9.
rprim 1 0 0 0 1 0 0 0 1
xred 0.0 0.0 0.1155 0.0 0.0 -0.1155
diemac 1. diemix 0.33333d0
ecut 13. pawecutdg 30.
kptopt 0 kpt 3*0.0
ntypat 1 typat 1 1 znucl 8.0
natom 2 nband 12
nkpt 1 wtk 1
occopt 7 tsmear 0.02
nstep 30 getwfk 1
pawovlp 10 ! Allowed overlap of PAW augmentation regions
! This not recommended ; here for testing purpose
pp_dirpath "$ABI_PSPDIR"
pseudos "8o_hard.paw"
#%%
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%% t89.out, tolnlines = 10, tolabs = 1.1e-4, tolrel = 8.0e-3, fld_options = -easy
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = M. Torrent
#%% keywords = PAW, DFPT
#%% description =
#%% Computation of phonons frequencies for metallic occupations at q=0 0 0 within PAW
#%% O2 (nsppol=1); this test is directly inspired by test v3#75.
#%% In datasets 1-3, one computes the total energy and forces, without symmetries,
#%% as it should be for accurate finite-difference tests.
#%% From the reduced gradients with respect to displacements, one can deduce
#%% a 2DTE of 149.9614 Ha.
#%% In dataset 4, RF is computed with the Fermi energy correction,
#%% and the agreement with finite-differences of datasets 1 and 3
#%% is good : one gets 149.9612 Ha.
#%% In dataset 5, RF is computed with frozen Fermi energy and the disagreement with
#%% finite-differences of datasets 1 and 3 is large: one gets 124.9787 Ha.
#%% topics = DFPT
#%%