# 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"

#%%<BEGIN TEST_INFO>
#%% [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
#%%<END TEST_INFO>