# CH system, PBE0 and HSE06, interatomic distance optimization

 ndtset    3  

#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

!For testing purpose, HSE XC functional
! has to be converged very precisely
! (because of libXC v3->v4 changes)
 nstep3 15 tolvrs3 1.d-20

#Common
 acell 5  2*4 Angstrom
 diemac 1.0d0   diemix 0.5d0
 ecut 13   pawecutdg 35
 ionmov 2
 ntime 15 
 tolrff 0.005
 tolmxf 5.0d-5

 kptopt 1
 ngkpt 1 1 1
 shiftk 3*0.0
 istwfk 1
 natom  2
 nsppol 2
 spinmagntarget 1
 nband 4
 nbdbuf 0

 nstep 10 
 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 = 
#%%   t69.out, tolnlines = 70, tolabs = 1.100e-03, tolrel = 3.000e-01, fld_options = -easy
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = X. Gonze
#%% keywords = 
#%% description = 
#%%   CH molecule spin-polarized, in a big box.
#%%   PAW : first PBE, then PBE0, then HSE06. Interatomic distance optimization.
#%%   Test the geometry convergence in the hybrid functional case
#%%   The results obtained with slightly better converged ecut (ecut 15) and box size (6 5 5 Angstrom)
#%%   compare favourably with those mentioned in Arnardi's report, as well as with those of VASP.
#%%   Values for the distance d, in Angstrom, for PBE, PBE0 and HSE06 respectively :
#%%   Present calculation (ecut 13, 5 4 4 box)     : 1.130, 1.121, 1.122 Angstrom
#%%   Better calculation (ecut 15, 6 5 5 box)      : 1.136, 1.125, 1.126 Angstrom
#%%   Even better calculation (ecut 18, 7 6 6 box) : 1.138, 1.126, 1.127 Angstrom
#%%   ABINIT Arnardi report (ecut acell unknown)   : 1.136, 1.124, 1.124 Angstrom
#%%   VASP Arnardi report (ecut acell unknown)     : 1.136, 1.124,  NA   Angstrom
#%%   Experimental : 1.120 Angstrom.
#%% topics = Hybrids
#%%<END TEST_INFO>