# CH system, PBE0 and HSE06, interatomic distance optimization. Non spin polarized.

 ndtset 2
 ionmov2 0
 nstep2 25
 toldfe2 1.0d-12

#DATASET 1  PBE (the pseudopotentials for C and H are with PBE XC)

#DATASET 2 PBE0
 ixc2    41
 getwfk2   1
 getxred2  1

#DATASET 3 HSE06
 ixc3    -428
 getwfk3   2
 getxred3  2

#Common
 acell 5  4  3.5 Angstrom # Note the symmetry breaking
 diemac 1.0d0   diemix 0.5d0
 ecut 13   pawecutdg 35
 ionmov 2
 ntime 15 
 tolrff 0.02
 tolmxf 5.0d-5

 kptopt 1
 ngkpt 1 1 1
 shiftk 3*0.0
 istwfk 1
 natom  2
 occopt 7
 tsmear 0.01
 nband 4
 nbdbuf 0

 nstep 6
 ntypat  2
 typat  1 2
 xcart -0.562   0 0  0.562  0 0 Angstrom   
 znucl  6 1

 pp_dirpath "$ABI_PSPDIR"
 pseudos "Pseudodojo_paw_pbe_standard/C.xml, H4.GGA_X_PBE+GGA_C_PBE-paw.xml"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t71.out, tolnlines = 0, tolabs = 0.000e-00, tolrel = 0.000e-00, fld_options = -easy
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = X. Gonze
#%% keywords = 
#%% description = 
#%%   CH molecule NON-spin-polarized, in a big box, without tetragonal symmetry, in order to avoid
#%%   spurious degeneracy effects coupled to occupation numbers rapidly changing.
#%%   PAW : first PBE, then PBE0, then HSE06. Interatomic distance optimization.
#%%<END TEST_INFO>